Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-85415.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= 85417. 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 6-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=acetone) ---------------------------------------------------------------------- 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=19,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 -2.95999 7.96401 6.67286 F -2.0438 10.78859 2.79984 F 2.34695 9.43672 -0.07311 O 1.08435 8.43728 4.42922 N 1.1189 11.17321 5.1098 N 2.07255 10.89217 6.01998 N 2.77195 12.52121 4.61311 N -0.47912 7.38283 6.48613 N 3.75476 4.23088 11.99684 C 3.0382 11.72576 5.67968 C 1.55596 12.1405 4.27915 C -0.1159 10.43141 5.09691 C -0.06005 9.19426 4.15996 C -1.34597 8.32609 4.36262 C -1.33845 7.09845 3.44496 C -1.46252 7.88322 5.79393 C -2.18056 7.27852 8.03757 C -0.85845 7.03991 7.76468 C 2.9768 4.71272 11.28112 C 0.12801 6.45434 8.68219 C -0.1061 6.39607 10.06246 C 0.82191 5.82493 10.91655 C 2.01611 5.30323 10.40197 C 2.26484 5.36651 9.02559 C 1.32819 5.93698 8.17875 C 0.04285 9.65675 2.71211 C 1.16208 9.32699 1.94814 C 1.26286 9.76892 0.63783 C 0.27978 10.5424 0.0403 C -0.84115 10.87992 0.79088 C -0.93916 10.4361 2.09882 H 3.96924 11.76517 6.22823 H 0.96047 12.52973 3.46467 H 0.96818 8.05417 5.31663 H -2.21457 8.94761 4.12434 H -2.73076 7.06782 8.94311 H -1.01459 6.82002 10.4787 H 0.63602 5.78649 11.98461 H 3.19137 4.96542 8.6287 H 1.5157 5.98186 7.11174 H 1.95058 8.73105 2.39058 H 0.39586 10.8702 -0.98654 H -1.64234 11.48209 0.37655 H -0.93282 11.09341 4.80153 H -0.28336 10.10524 6.12546 H -0.44144 6.50274 3.62724 H -2.21813 6.47557 3.62796 H -1.34462 7.40353 2.39561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7382 estimate D2E/DX2 ! ! R2 R(1,17) 1.7146 estimate D2E/DX2 ! ! R3 R(2,31) 1.355 estimate D2E/DX2 ! ! R4 R(3,28) 1.3383 estimate D2E/DX2 ! ! R5 R(4,13) 1.3983 estimate D2E/DX2 ! ! R6 R(4,34) 0.9735 estimate D2E/DX2 ! ! R7 R(5,6) 1.3479 estimate D2E/DX2 ! ! R8 R(5,11) 1.3478 estimate D2E/DX2 ! ! R9 R(5,12) 1.4405 estimate D2E/DX2 ! ! R10 R(6,10) 1.3203 estimate D2E/DX2 ! ! R11 R(7,10) 1.3569 estimate D2E/DX2 ! ! R12 R(7,11) 1.3172 estimate D2E/DX2 ! ! R13 R(8,16) 1.3025 estimate D2E/DX2 ! ! R14 R(8,18) 1.377 estimate D2E/DX2 ! ! R15 R(9,19) 1.1617 estimate D2E/DX2 ! ! R16 R(10,32) 1.0813 estimate D2E/DX2 ! ! R17 R(11,33) 1.0814 estimate D2E/DX2 ! ! R18 R(12,13) 1.5529 estimate D2E/DX2 ! ! R19 R(12,44) 1.0922 estimate D2E/DX2 ! ! R20 R(12,45) 1.092 estimate D2E/DX2 ! ! R21 R(13,14) 1.5647 estimate D2E/DX2 ! ! R22 R(13,26) 1.5234 estimate D2E/DX2 ! ! R23 R(14,15) 1.5327 estimate D2E/DX2 ! ! R24 R(14,16) 1.5028 estimate D2E/DX2 ! ! R25 R(14,35) 1.0943 estimate D2E/DX2 ! ! R26 R(15,46) 1.0921 estimate D2E/DX2 ! ! R27 R(15,47) 1.0933 estimate D2E/DX2 ! ! R28 R(15,48) 1.0928 estimate D2E/DX2 ! ! R29 R(17,18) 1.3709 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4689 estimate D2E/DX2 ! ! R32 R(19,23) 1.4299 estimate D2E/DX2 ! ! R33 R(20,21) 1.4012 estimate D2E/DX2 ! ! R34 R(20,25) 1.4006 estimate D2E/DX2 ! ! R35 R(21,22) 1.3845 estimate D2E/DX2 ! ! R36 R(21,37) 1.0855 estimate D2E/DX2 ! ! R37 R(22,23) 1.4011 estimate D2E/DX2 ! ! R38 R(22,38) 1.0848 estimate D2E/DX2 ! ! R39 R(23,24) 1.4001 estimate D2E/DX2 ! ! R40 R(24,25) 1.3856 estimate D2E/DX2 ! ! R41 R(24,39) 1.0848 estimate D2E/DX2 ! ! R42 R(25,40) 1.0843 estimate D2E/DX2 ! ! R43 R(26,27) 1.3947 estimate D2E/DX2 ! ! R44 R(26,31) 1.3957 estimate D2E/DX2 ! ! R45 R(27,28) 1.3865 estimate D2E/DX2 ! ! R46 R(27,41) 1.0829 estimate D2E/DX2 ! ! R47 R(28,29) 1.3863 estimate D2E/DX2 ! ! R48 R(29,30) 1.3906 estimate D2E/DX2 ! ! R49 R(29,42) 1.0841 estimate D2E/DX2 ! ! R50 R(30,31) 1.3847 estimate D2E/DX2 ! ! R51 R(30,43) 1.0845 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5566 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.9127 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6557 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.34 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.9406 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2259 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1804 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.403 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4178 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4653 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1153 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5188 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9497 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.5307 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.6322 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.3569 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.0719 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2795 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.6252 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.729 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1536 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3216 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.9834 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.531 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.5117 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3066 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.2734 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5244 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9982 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.5465 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1735 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2524 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9374 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.6196 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.5651 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7938 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.4924 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.3744 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.5503 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.3243 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.1119 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4598 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.9051 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.6139 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0257 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6185 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3479 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.309 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.8809 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8097 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.8535 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.087 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0473 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.89 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4726 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6348 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0406 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2476 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7115 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9562 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6477 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.396 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7752 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1195 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1041 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.2012 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6594 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.128 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0429 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.3841 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5715 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.8026 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.945 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.2523 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3204 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0687 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6109 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2818 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.604 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1141 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4423 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5827 estimate D2E/DX2 ! ! A83 A(26,31,30) 122.9745 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8894 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1717 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0401 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.6739 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4242 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0381 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 67.6878 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.3549 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.3589 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.2984 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 177.6755 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.4188 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.8914 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -177.4662 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.844 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.5451 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 145.4656 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.3759 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 85.2328 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -37.7565 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -154.8463 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.0943 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.4633 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1455 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.695 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.3307 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.9932 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3591 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.0467 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.705 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.743 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.9905 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.5049 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.4064 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.4625 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.023 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 55.0656 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.8559 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 53.6585 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.7472 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.1325 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.8144 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -178.939 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.4543 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5988 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.6478 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 58.8476 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.2055 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -60.9589 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.5855 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.6784 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.7827 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -60.9534 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.5991 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6648 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2068 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.3819 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.559 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3058 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.8693 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.9284 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.3135 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.5114 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5478 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.0629 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.3609 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -101.9796 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.5966 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 16.9718 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.452 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7206 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6823 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5908 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.3709 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 164.061 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.1445 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.0299 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.7646 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0762 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2062 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7205 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9971 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2504 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3625 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5493 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8379 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3621 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7663 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3687 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.0355 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9972 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1761 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5879 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2331 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8346 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0365 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3447 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7842 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0227 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6317 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8474 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2384 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -178.8975 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.6545 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.093 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.4589 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.9535 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 178.8173 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7262 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0447 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9283 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0791 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.5252 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.4675 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9966 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0991 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0107 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8936 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0389 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9706 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9417 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1266 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.7966 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0217 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.27 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9551 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 -2.959989 7.964006 6.672865 2 9 0 -2.043801 10.788585 2.799835 3 9 0 2.346949 9.436719 -0.073112 4 8 0 1.084350 8.437279 4.429220 5 7 0 1.118902 11.173214 5.109804 6 7 0 2.072552 10.892166 6.019984 7 7 0 2.771951 12.521210 4.613112 8 7 0 -0.479121 7.382832 6.486135 9 7 0 3.754760 4.230881 11.996836 10 6 0 3.038199 11.725763 5.679675 11 6 0 1.555961 12.140501 4.279149 12 6 0 -0.115895 10.431415 5.096906 13 6 0 -0.060046 9.194263 4.159955 14 6 0 -1.345968 8.326092 4.362618 15 6 0 -1.338446 7.098454 3.444960 16 6 0 -1.462517 7.883216 5.793934 17 6 0 -2.180564 7.278515 8.037574 18 6 0 -0.858446 7.039914 7.764684 19 6 0 2.976803 4.712717 11.281124 20 6 0 0.128009 6.454345 8.682191 21 6 0 -0.106099 6.396070 10.062457 22 6 0 0.821913 5.824933 10.916550 23 6 0 2.016112 5.303235 10.401968 24 6 0 2.264837 5.366514 9.025587 25 6 0 1.328188 5.936975 8.178748 26 6 0 0.042846 9.656746 2.712113 27 6 0 1.162081 9.326991 1.948143 28 6 0 1.262855 9.768921 0.637831 29 6 0 0.279781 10.542398 0.040302 30 6 0 -0.841150 10.879916 0.790883 31 6 0 -0.939158 10.436100 2.098817 32 1 0 3.969243 11.765172 6.228234 33 1 0 0.960468 12.529732 3.464669 34 1 0 0.968181 8.054173 5.316628 35 1 0 -2.214570 8.947607 4.124338 36 1 0 -2.730761 7.067815 8.943106 37 1 0 -1.014591 6.820020 10.478703 38 1 0 0.636016 5.786493 11.984613 39 1 0 3.191374 4.965419 8.628700 40 1 0 1.515700 5.981861 7.111745 41 1 0 1.950576 8.731048 2.390579 42 1 0 0.395856 10.870202 -0.986544 43 1 0 -1.642338 11.482094 0.376554 44 1 0 -0.932819 11.093408 4.801525 45 1 0 -0.283359 10.105241 6.125459 46 1 0 -0.441436 6.502741 3.627240 47 1 0 -2.218133 6.475569 3.627956 48 1 0 -1.344616 7.403529 2.395612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880370 0.000000 3 F 8.708655 5.418492 0.000000 4 O 4.649151 4.238970 4.781635 0.000000 5 N 5.420289 3.935300 5.602333 2.819526 0.000000 6 N 5.858911 5.227279 6.270521 3.087644 1.347911 7 N 7.606959 5.429680 5.626314 4.422703 2.190061 8 N 2.554865 5.257013 7.431611 2.790555 4.337621 9 N 9.347125 12.696914 13.219922 9.060557 10.127929 10 C 7.149511 5.915953 6.229936 4.024337 2.076960 11 C 6.600514 4.119992 5.184426 3.736147 1.347832 12 C 4.081743 3.020087 5.812410 2.421357 1.440540 13 C 4.029630 2.885667 4.875579 1.398274 2.491662 14 C 2.841375 2.998855 5.877655 2.433772 3.839267 15 C 3.714560 3.811926 5.605930 2.937884 5.041223 16 C 1.738237 4.212326 7.165726 2.942102 4.237434 17 C 1.714594 6.306600 9.536218 5.002261 5.884471 18 C 2.542144 6.333035 8.800584 4.105168 5.295513 19 C 8.188555 11.578208 12.313878 8.025106 9.125514 20 C 3.981482 7.622631 9.511760 4.788985 6.000962 21 C 4.700260 8.706007 10.862447 6.108769 6.989314 22 C 6.073490 9.936359 11.668051 6.998477 7.900039 23 C 6.763689 10.215889 11.265986 6.809121 7.954159 24 C 6.291349 9.312529 9.967930 5.652410 7.096780 25 C 4.976445 7.990065 9.021046 4.513307 6.072925 26 C 5.250709 2.375468 3.621434 2.349529 3.034220 27 C 6.416556 3.624819 2.345511 2.636925 3.661489 28 C 7.583651 4.080190 1.338304 4.022408 4.689489 29 C 7.818894 3.615890 2.347035 4.933706 5.177055 30 C 6.898530 2.343203 3.604619 4.786598 4.751937 31 C 5.578254 1.354957 4.063808 3.677043 3.720886 32 H 7.915859 6.990303 6.910897 4.757513 3.118612 33 H 6.819704 3.535425 4.899485 4.206409 2.138156 34 H 4.156685 4.783648 5.732515 0.973529 3.129522 35 H 2.831627 2.274351 6.218141 3.352053 4.127530 36 H 2.451469 7.214972 10.615415 6.066768 6.809435 37 H 4.424667 8.704814 11.379273 6.604341 7.233752 38 H 6.774030 10.796411 12.713779 8.019453 8.747168 39 H 7.117309 9.761761 9.819731 5.842003 7.430645 40 H 4.914601 7.373412 8.015559 3.662114 5.578115 41 H 6.560486 4.511762 2.593233 2.234436 3.748338 42 H 8.852921 4.505025 2.587662 5.976925 6.146549 43 H 7.331895 2.552336 4.505571 5.755852 5.488489 44 H 4.171869 2.309537 6.104390 3.355980 2.076286 45 H 3.471151 3.824381 6.766663 2.744076 2.034320 46 H 4.213578 4.649799 5.484152 2.591068 5.142564 47 H 3.469476 4.395257 6.580751 3.923866 5.949752 48 H 4.606350 3.480066 4.884272 3.332278 5.257973 6 7 8 9 10 6 N 0.000000 7 N 2.263235 0.000000 8 N 4.363915 6.362438 0.000000 9 N 9.106333 11.145172 7.630752 0.000000 10 C 1.320291 1.356901 5.646500 9.828186 0.000000 11 C 2.203568 1.317233 5.625634 11.267631 2.080988 12 C 2.419435 3.597354 3.369829 10.051747 3.458795 13 C 3.300084 4.392509 2.977922 10.030185 4.279856 14 C 4.584526 5.883793 2.480018 10.053331 5.702045 15 C 5.714710 6.904073 3.173020 10.358490 6.749886 16 C 4.647751 6.390309 1.302534 8.890193 5.919009 17 C 5.934487 7.983746 2.304941 7.758344 7.250737 18 C 5.145345 7.290871 1.377014 6.861738 6.441140 19 C 8.165957 10.270195 6.485742 1.161734 8.975679 20 C 5.528368 7.768828 2.460357 5.392957 6.728459 21 C 6.426740 8.688836 3.728662 4.830745 7.582942 22 C 7.156627 9.400857 4.873224 3.508506 8.194912 23 C 7.102191 9.283389 5.087697 2.591610 8.037013 24 C 6.293127 8.421210 4.247783 3.512528 7.227258 25 C 5.456029 7.625638 2.867369 4.834957 6.532960 26 C 4.072834 4.389415 4.436933 11.376484 4.696743 27 C 4.456301 4.460580 5.202564 11.561512 4.816457 28 C 5.557415 5.065109 6.552142 12.880469 5.692211 29 C 6.252437 5.571104 7.218556 13.959564 6.388408 30 C 5.986093 5.509789 6.693023 13.816853 6.298023 31 C 4.965274 4.943854 5.364945 12.590011 5.505011 32 H 2.098319 2.147957 6.249749 9.491486 1.081348 33 H 3.232335 2.144869 6.139402 12.226073 3.141589 34 H 3.125468 4.868567 1.978163 8.185827 4.230526 35 H 5.074859 6.154261 3.322407 10.947905 6.142378 36 H 6.800156 8.875145 3.347510 7.709439 8.101072 37 H 6.781814 9.013691 4.067442 5.635164 7.970075 38 H 7.981750 10.210664 5.833103 3.485203 8.988752 39 H 6.571415 8.566845 4.889479 3.493034 7.377158 40 H 5.060941 7.112272 2.516628 5.651852 6.112384 41 H 4.225860 4.469859 4.949211 10.760425 4.579235 42 H 7.204389 6.302999 8.292663 14.964323 7.221664 43 H 6.782089 6.205976 7.448758 14.722082 7.077421 44 H 3.249215 3.974851 4.100259 10.992733 4.115824 45 H 2.486100 4.178399 2.753166 9.235127 3.722575 46 H 5.595749 6.893458 2.991532 9.634290 6.603053 47 H 6.605914 7.900712 3.466479 10.523888 7.707342 48 H 6.081422 6.932106 4.181135 11.324877 6.976808 11 12 13 14 15 11 C 0.000000 12 C 2.526817 0.000000 13 C 3.362440 1.552914 0.000000 14 C 4.793524 2.546496 1.564733 0.000000 15 C 5.873304 3.915633 2.556940 1.532726 0.000000 16 C 5.434175 2.965225 2.521043 1.502794 2.479702 17 C 7.192099 4.780289 4.816909 3.911428 4.672653 18 C 6.632820 4.378436 4.274662 3.669603 4.346705 19 C 10.306232 8.972895 8.945264 8.922363 9.258433 20 C 7.331998 5.360116 5.290854 4.933027 5.476674 21 C 8.319109 6.398500 6.532345 6.144137 6.767813 22 C 9.191318 7.481137 7.601435 7.342311 7.881222 23 C 9.189606 7.680323 7.642857 7.544203 7.929428 24 C 8.301691 6.837810 6.612951 6.598507 6.864886 25 C 7.330927 5.637652 5.356101 5.236587 5.555962 26 C 3.303658 2.512479 1.523392 2.534484 2.998315 27 C 3.674856 3.573190 2.530479 3.622402 3.668716 28 C 4.355399 4.714149 3.806003 4.770928 4.666705 29 C 4.706420 5.073275 4.347930 5.122254 5.105987 30 C 4.416244 4.389645 3.847362 4.419745 4.646599 31 C 3.726184 3.109071 2.561891 3.121285 3.620968 32 H 3.124697 4.443778 5.207929 6.599944 7.595817 33 H 1.081430 2.868046 3.556715 4.878171 5.897811 34 H 4.256750 2.621980 1.922225 2.517809 3.120428 35 H 4.943222 2.748092 2.168889 1.094316 2.156041 36 H 8.115456 5.739737 5.876481 4.947907 5.671780 37 H 8.564445 6.543208 6.817240 6.307500 7.046698 38 H 10.029651 8.341533 8.562866 8.274819 8.862585 39 H 8.548390 7.299912 6.958774 7.076797 7.206960 40 H 6.778943 5.149778 4.638487 4.608933 4.778937 41 H 3.917498 3.806016 2.718062 3.862658 3.820307 42 H 5.539587 6.120685 5.431673 6.174138 6.072241 43 H 5.088503 5.071063 4.695950 5.092827 5.359456 44 H 2.750147 1.092176 2.186343 2.832202 4.238450 45 H 3.306697 1.091950 2.177833 2.720683 4.164019 46 H 6.016554 4.207181 2.770114 2.164155 1.092120 47 H 6.838077 4.714439 3.511646 2.173669 1.093308 48 H 5.865148 4.239674 2.823075 2.172611 1.092813 16 17 18 19 20 16 C 0.000000 17 C 2.432113 0.000000 18 C 2.227087 1.370910 0.000000 19 C 7.737498 6.610777 5.700029 0.000000 20 C 3.593532 2.534620 1.468946 4.231235 0.000000 21 C 4.719297 3.030225 2.502064 3.717945 1.401191 22 C 5.974642 4.406390 3.772803 2.452242 2.422813 23 C 6.323855 5.206167 4.270176 1.429879 2.801360 24 C 5.538099 4.938978 3.760989 2.453934 2.422257 25 C 4.154904 3.759122 2.483806 3.720413 1.400556 26 C 3.861236 6.241800 5.760956 10.318889 6.775283 27 C 4.874742 7.242286 6.568516 10.568315 7.393835 28 C 6.129350 8.533197 7.920823 11.907246 8.774168 29 C 6.573518 8.981235 8.557396 12.946628 9.561248 30 C 5.864881 8.202356 7.961144 12.753677 9.099324 31 C 4.521616 6.839610 6.606258 11.506808 7.767498 32 H 6.690457 7.824572 6.927866 8.732340 6.998705 33 H 5.734670 7.638902 7.206711 11.236917 8.051450 34 H 2.483010 4.233177 3.218426 7.125665 3.819994 35 H 2.118033 4.254461 4.327873 9.803277 5.698952 36 H 3.491505 1.080324 2.212469 6.602204 2.935471 37 H 4.824737 2.743870 2.727386 4.584303 2.160257 38 H 6.864736 5.073300 4.648901 2.669677 3.407358 39 H 6.181273 5.878568 4.631533 2.673060 3.406460 40 H 3.771147 4.025027 2.679995 4.596659 2.148308 41 H 4.893960 7.145958 6.295359 9.810296 6.934660 42 H 7.638751 10.048525 9.634748 13.966803 10.632778 43 H 6.506325 8.755055 8.656322 13.640769 9.868941 44 H 3.401586 5.155802 5.021619 9.898665 6.140507 45 H 2.537266 3.904606 3.523353 8.141797 4.476063 46 H 2.764576 4.803898 4.192958 8.571493 5.087154 47 H 2.691447 4.482283 4.390872 9.416262 5.572264 48 H 3.434034 5.704925 5.403287 10.240481 6.526151 21 22 23 24 25 21 C 0.000000 22 C 1.384514 0.000000 23 C 2.411086 1.401098 0.000000 24 C 2.785035 2.422379 1.400105 0.000000 25 C 2.411702 2.786472 2.411965 1.385595 0.000000 26 C 8.042496 9.088593 9.054320 7.950050 6.735941 27 C 8.720130 9.633922 9.401443 8.184843 7.095086 28 C 10.103155 11.018236 10.763276 9.525734 8.458931 29 C 10.852858 11.867652 11.740008 10.557726 9.409749 30 C 10.325079 11.438871 11.473285 10.385331 9.149822 31 C 8.968578 10.105278 10.199129 9.162228 7.896109 32 H 7.754801 8.195879 7.936713 7.188394 6.689361 33 H 9.071394 10.025171 10.072873 9.161707 8.113088 34 H 5.140649 6.029099 5.875926 4.760379 3.578249 35 H 6.798327 8.068796 8.401711 7.543975 6.168734 36 H 2.931389 4.249792 5.270183 5.277995 4.282302 37 H 1.085519 2.134164 3.389939 3.870255 3.399732 38 H 2.148721 1.084801 2.154755 3.403715 3.871221 39 H 3.869851 3.404022 2.154029 1.084835 2.148916 40 H 3.392418 3.870724 3.396544 2.145379 1.084284 41 H 8.278873 9.078082 8.714158 7.445951 6.457330 42 H 11.931062 12.935220 12.779458 11.576979 10.450289 43 H 11.047370 12.213416 12.331727 11.290355 10.022305 44 H 7.101117 8.260112 8.578302 7.801604 6.565561 45 H 5.411961 6.518989 6.829009 6.112248 4.918081 46 H 6.444831 7.428965 7.305840 6.144679 4.916084 47 H 6.772726 7.923939 8.074059 7.103622 5.794496 48 H 7.831310 8.932648 8.933502 7.818833 6.537532 26 27 28 29 30 26 C 0.000000 27 C 1.394660 0.000000 28 C 2.409077 1.386497 0.000000 29 C 2.824729 2.428070 1.386269 0.000000 30 C 2.443096 2.786353 2.384234 1.390603 0.000000 31 C 1.395656 2.380763 2.725522 2.394702 1.384655 32 H 5.676721 5.669574 6.523968 7.307380 7.313573 33 H 3.108443 3.549373 3.962894 4.017352 3.621719 34 H 3.194994 3.606155 4.991827 5.874076 5.633904 35 H 2.755573 4.035038 4.992271 5.044254 4.090480 36 H 7.295254 8.317909 9.603256 10.019781 9.195732 37 H 8.335773 9.153866 10.522620 11.157585 10.505555 38 H 10.065285 10.655637 12.041683 12.861264 12.386467 39 H 8.180940 8.232325 9.520862 10.646157 10.614796 40 H 5.918686 6.162607 7.504486 8.504781 8.336605 41 H 2.144699 1.082877 2.149946 3.405341 3.869159 42 H 3.908600 3.403085 2.145484 1.084132 2.165531 43 H 3.409777 3.870288 3.382806 2.165787 1.084523 44 H 2.716903 3.956087 4.889949 4.944012 4.017366 45 H 3.458105 4.488311 5.711213 6.126775 5.419313 46 H 3.319598 3.656094 4.744376 5.450239 5.231095 47 H 4.008825 4.730563 5.648388 5.970757 5.416949 48 H 2.664997 3.191154 3.934943 4.247193 3.861852 31 32 33 34 35 31 C 0.000000 32 H 6.550643 0.000000 33 H 3.139654 4.156269 0.000000 34 H 4.434617 4.858900 4.843598 0.000000 35 H 2.818692 7.113691 4.831941 3.514212 0.000000 36 H 7.835782 8.621238 8.571521 5.273179 5.198134 37 H 9.127114 8.207290 9.257340 5.665822 6.807682 38 H 11.037617 8.943763 10.870418 7.050867 8.938815 39 H 9.467260 7.252859 9.426717 5.045078 8.085254 40 H 7.141150 6.344064 7.515588 2.795836 5.624515 41 H 3.367921 5.292308 4.069887 3.159909 4.516775 42 H 3.389714 8.100808 4.783944 6.927305 6.052422 43 H 2.134187 8.112468 4.172361 6.555134 4.560368 44 H 2.781497 5.149464 2.726673 3.621613 2.589581 45 H 4.093090 4.566241 3.808552 2.535240 3.012338 46 H 4.249131 7.342509 6.190023 2.692210 3.060797 47 H 4.433943 8.545465 6.839814 3.936521 2.521384 48 H 3.073918 7.870833 5.721386 3.782156 2.475781 36 37 38 39 40 36 H 0.000000 37 H 2.316182 0.000000 38 H 4.714630 2.461797 0.000000 39 H 6.292106 4.955017 4.297228 0.000000 40 H 4.750327 4.294332 4.955487 2.478344 0.000000 41 H 8.222948 8.823944 10.121460 7.391461 5.480562 42 H 11.082952 12.241128 13.933868 11.624728 9.525346 43 H 9.698265 11.143716 13.129273 11.572802 9.251409 44 H 6.049024 7.106257 9.067599 8.319164 6.120480 45 H 4.811951 5.502555 7.336656 6.690124 4.605609 46 H 5.815389 6.882712 8.456926 6.369872 4.030319 47 H 5.372556 6.964187 8.857466 7.520024 5.130501 48 H 6.701028 8.110842 9.924044 8.085232 5.696004 41 42 43 44 45 41 H 0.000000 42 H 4.289300 0.000000 43 H 4.953139 2.527189 0.000000 44 H 4.439299 5.942806 4.498318 0.000000 45 H 4.563792 7.185199 6.065679 1.775126 0.000000 46 H 3.495197 6.408024 6.066554 4.763888 4.386809 47 H 4.898614 6.887623 5.997370 4.934950 4.812005 48 H 3.552552 5.146459 4.560694 4.424161 4.726232 46 47 48 46 H 0.000000 47 H 1.776905 0.000000 48 H 1.773150 1.772798 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320441 0.0724686 0.0654785 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3403877850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3005 2528. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3631 723. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75043584 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09152 -24.81219 -24.80124 -19.23152 -14.49517 Alpha occ. eigenvalues -- -14.42684 -14.42516 -14.40980 -14.39581 -10.33316 Alpha occ. eigenvalues -- -10.32891 -10.32544 -10.32486 -10.30291 -10.29535 Alpha occ. eigenvalues -- -10.29074 -10.28994 -10.28677 -10.28463 -10.28188 Alpha occ. eigenvalues -- -10.27763 -10.27097 -10.27060 -10.26844 -10.26792 Alpha occ. eigenvalues -- -10.26126 -10.26021 -10.25852 -10.25778 -10.25456 Alpha occ. eigenvalues -- -10.23232 -8.06007 -5.99703 -5.99337 -5.99076 Alpha occ. eigenvalues -- -1.26785 -1.26253 -1.11916 -1.07410 -1.01819 Alpha occ. eigenvalues -- -0.94402 -0.93939 -0.91073 -0.90828 -0.87503 Alpha occ. eigenvalues -- -0.85538 -0.84252 -0.82893 -0.80466 -0.79389 Alpha occ. eigenvalues -- -0.78351 -0.76700 -0.75815 -0.69959 -0.68559 Alpha occ. eigenvalues -- -0.66892 -0.65644 -0.65119 -0.64918 -0.62847 Alpha occ. eigenvalues -- -0.61688 -0.61438 -0.58395 -0.58178 -0.56461 Alpha occ. eigenvalues -- -0.55889 -0.55696 -0.54254 -0.53564 -0.52071 Alpha occ. eigenvalues -- -0.51068 -0.49971 -0.49763 -0.48973 -0.48522 Alpha occ. eigenvalues -- -0.48014 -0.47702 -0.46631 -0.46142 -0.45973 Alpha occ. eigenvalues -- -0.45275 -0.45037 -0.44884 -0.44204 -0.44052 Alpha occ. eigenvalues -- -0.43264 -0.42495 -0.42115 -0.41478 -0.40045 Alpha occ. eigenvalues -- -0.39888 -0.39476 -0.39392 -0.38566 -0.38186 Alpha occ. eigenvalues -- -0.37732 -0.37362 -0.36984 -0.36081 -0.35611 Alpha occ. eigenvalues -- -0.35156 -0.34891 -0.31748 -0.31695 -0.30567 Alpha occ. eigenvalues -- -0.30122 -0.29997 -0.29775 -0.28630 -0.27982 Alpha occ. eigenvalues -- -0.27379 -0.25609 -0.24602 Alpha virt. eigenvalues -- -0.06502 -0.03316 -0.02021 -0.01468 -0.00005 Alpha virt. eigenvalues -- 0.01196 0.01533 0.03463 0.03545 0.05780 Alpha virt. eigenvalues -- 0.08461 0.09188 0.10412 0.10679 0.11084 Alpha virt. eigenvalues -- 0.12406 0.13058 0.13847 0.13983 0.14693 Alpha virt. eigenvalues -- 0.15539 0.15612 0.16017 0.16417 0.17349 Alpha virt. eigenvalues -- 0.17512 0.17732 0.18214 0.18489 0.18679 Alpha virt. eigenvalues -- 0.18998 0.19977 0.20281 0.20990 0.21808 Alpha virt. eigenvalues -- 0.22807 0.23244 0.23638 0.24171 0.25198 Alpha virt. eigenvalues -- 0.25458 0.26264 0.27018 0.27362 0.28455 Alpha virt. eigenvalues -- 0.29136 0.30449 0.30728 0.31338 0.32187 Alpha virt. eigenvalues -- 0.33166 0.33647 0.34482 0.35394 0.37015 Alpha virt. eigenvalues -- 0.37619 0.39341 0.39681 0.40426 0.40938 Alpha virt. eigenvalues -- 0.43910 0.44218 0.45250 0.47428 0.48466 Alpha virt. eigenvalues -- 0.49387 0.50039 0.50758 0.51265 0.51974 Alpha virt. eigenvalues -- 0.52408 0.53495 0.53868 0.54062 0.54592 Alpha virt. eigenvalues -- 0.54658 0.55466 0.55837 0.56449 0.56965 Alpha virt. eigenvalues -- 0.57387 0.57925 0.58264 0.58857 0.59023 Alpha virt. eigenvalues -- 0.59321 0.59534 0.59854 0.60522 0.60574 Alpha virt. eigenvalues -- 0.60790 0.61563 0.61816 0.62650 0.63128 Alpha virt. eigenvalues -- 0.64237 0.64489 0.65738 0.66127 0.66321 Alpha virt. eigenvalues -- 0.66538 0.67022 0.67504 0.68496 0.69401 Alpha virt. eigenvalues -- 0.70732 0.70962 0.71556 0.72617 0.73249 Alpha virt. eigenvalues -- 0.73382 0.74588 0.75051 0.75940 0.77353 Alpha virt. eigenvalues -- 0.77671 0.78319 0.78860 0.79259 0.79582 Alpha virt. eigenvalues -- 0.80163 0.80467 0.80585 0.81240 0.82245 Alpha virt. eigenvalues -- 0.82763 0.82998 0.83243 0.83662 0.84664 Alpha virt. eigenvalues -- 0.84874 0.85087 0.85699 0.86302 0.87003 Alpha virt. eigenvalues -- 0.87617 0.87908 0.88624 0.88920 0.89269 Alpha virt. eigenvalues -- 0.89923 0.90151 0.90960 0.91561 0.92498 Alpha virt. eigenvalues -- 0.93281 0.93369 0.94492 0.94928 0.95300 Alpha virt. eigenvalues -- 0.96247 0.97119 0.97323 0.98634 0.99416 Alpha virt. eigenvalues -- 1.00736 1.01408 1.02597 1.02798 1.02988 Alpha virt. eigenvalues -- 1.04224 1.05765 1.07715 1.09216 1.10726 Alpha virt. eigenvalues -- 1.11415 1.11592 1.12144 1.12698 1.13786 Alpha virt. eigenvalues -- 1.14581 1.15647 1.17239 1.17877 1.18630 Alpha virt. eigenvalues -- 1.19435 1.20558 1.21177 1.21675 1.22729 Alpha virt. eigenvalues -- 1.23443 1.24276 1.25539 1.27474 1.28040 Alpha virt. eigenvalues -- 1.28945 1.29780 1.29959 1.31394 1.31676 Alpha virt. eigenvalues -- 1.33683 1.33762 1.35275 1.35634 1.36520 Alpha virt. eigenvalues -- 1.37191 1.37396 1.37705 1.38203 1.38414 Alpha virt. eigenvalues -- 1.39131 1.39932 1.40998 1.41611 1.42872 Alpha virt. eigenvalues -- 1.43777 1.43840 1.44860 1.46424 1.47716 Alpha virt. eigenvalues -- 1.47980 1.49220 1.50141 1.50746 1.50977 Alpha virt. eigenvalues -- 1.51813 1.52466 1.52986 1.54551 1.54875 Alpha virt. eigenvalues -- 1.56077 1.57799 1.60156 1.61430 1.63357 Alpha virt. eigenvalues -- 1.64414 1.66985 1.67810 1.68873 1.70097 Alpha virt. eigenvalues -- 1.70908 1.74492 1.75637 1.75839 1.76750 Alpha virt. eigenvalues -- 1.77644 1.77963 1.78840 1.79811 1.80606 Alpha virt. eigenvalues -- 1.80855 1.81214 1.82432 1.82754 1.83827 Alpha virt. eigenvalues -- 1.84016 1.84949 1.86139 1.86924 1.87632 Alpha virt. eigenvalues -- 1.88210 1.89319 1.89540 1.90529 1.91565 Alpha virt. eigenvalues -- 1.92534 1.92930 1.93409 1.93971 1.94373 Alpha virt. eigenvalues -- 1.95069 1.95174 1.95724 1.96269 1.97032 Alpha virt. eigenvalues -- 1.97214 1.97760 1.98193 1.99025 1.99571 Alpha virt. eigenvalues -- 2.01365 2.01754 2.03135 2.04095 2.05644 Alpha virt. eigenvalues -- 2.06073 2.07133 2.07486 2.08152 2.08852 Alpha virt. eigenvalues -- 2.10338 2.10901 2.11304 2.12213 2.12403 Alpha virt. eigenvalues -- 2.12828 2.14403 2.15308 2.16364 2.16724 Alpha virt. eigenvalues -- 2.17639 2.19043 2.21734 2.23232 2.23569 Alpha virt. eigenvalues -- 2.24131 2.25087 2.26007 2.27455 2.27648 Alpha virt. eigenvalues -- 2.28448 2.29018 2.29675 2.30323 2.31064 Alpha virt. eigenvalues -- 2.31628 2.32791 2.33264 2.33836 2.34516 Alpha virt. eigenvalues -- 2.35798 2.36028 2.37060 2.37427 2.38210 Alpha virt. eigenvalues -- 2.40168 2.40529 2.41162 2.41352 2.42091 Alpha virt. eigenvalues -- 2.42523 2.44193 2.45332 2.45707 2.46745 Alpha virt. eigenvalues -- 2.48539 2.49637 2.50060 2.50729 2.51142 Alpha virt. eigenvalues -- 2.51790 2.52468 2.53119 2.54301 2.55048 Alpha virt. eigenvalues -- 2.56753 2.57756 2.58347 2.58795 2.59639 Alpha virt. eigenvalues -- 2.60041 2.60887 2.62392 2.63317 2.63869 Alpha virt. eigenvalues -- 2.64423 2.65501 2.66239 2.66595 2.66862 Alpha virt. eigenvalues -- 2.67376 2.69871 2.70063 2.71225 2.71548 Alpha virt. eigenvalues -- 2.72989 2.74345 2.75773 2.76657 2.76884 Alpha virt. eigenvalues -- 2.78732 2.79230 2.81110 2.82664 2.83384 Alpha virt. eigenvalues -- 2.84312 2.84431 2.85954 2.87858 2.89426 Alpha virt. eigenvalues -- 2.90777 2.92264 2.92859 2.94345 2.95787 Alpha virt. eigenvalues -- 2.97379 2.98456 3.03452 3.05298 3.06625 Alpha virt. eigenvalues -- 3.07378 3.08302 3.09600 3.10272 3.14427 Alpha virt. eigenvalues -- 3.15797 3.18933 3.19316 3.20771 3.22816 Alpha virt. eigenvalues -- 3.24828 3.26810 3.27969 3.31039 3.34849 Alpha virt. eigenvalues -- 3.37616 3.38211 3.40133 3.41271 3.47564 Alpha virt. eigenvalues -- 3.48880 3.49638 3.50191 3.51144 3.53144 Alpha virt. eigenvalues -- 3.54309 3.58690 3.60291 3.79135 3.80915 Alpha virt. eigenvalues -- 3.85476 3.97886 4.05330 4.07613 4.08059 Alpha virt. eigenvalues -- 4.11683 4.13021 4.15119 4.17063 4.17332 Alpha virt. eigenvalues -- 4.20402 4.24758 4.26926 4.29099 4.32920 Alpha virt. eigenvalues -- 4.35509 4.39937 4.42591 4.44482 4.46002 Alpha virt. eigenvalues -- 4.47463 4.49479 4.55293 4.65703 4.66438 Alpha virt. eigenvalues -- 4.70451 4.77850 4.88898 4.92991 5.34167 Alpha virt. eigenvalues -- 5.78486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.273021 -0.000067 0.000000 -0.000419 -0.000012 -0.000004 2 F -0.000067 9.099824 0.000000 0.000018 -0.000026 -0.000001 3 F 0.000000 0.000000 9.090262 0.000000 -0.000000 -0.000000 4 O -0.000419 0.000018 0.000000 8.235761 -0.002797 0.002944 5 N -0.000012 -0.000026 -0.000000 -0.002797 6.739004 0.290386 6 N -0.000004 -0.000001 -0.000000 0.002944 0.290386 6.792130 7 N -0.000000 -0.000000 0.000000 -0.000068 -0.076861 -0.069296 8 N -0.081792 -0.000000 0.000000 -0.015803 -0.000027 -0.000035 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000357 -0.119954 0.472192 11 C 0.000000 0.000009 -0.000001 0.000883 0.379757 -0.107670 12 C 0.001354 -0.006743 0.000000 -0.060513 0.238524 -0.055161 13 C 0.001468 0.001837 -0.000033 0.231983 -0.053193 -0.002402 14 C -0.058525 -0.007506 0.000000 -0.048818 0.004086 -0.000016 15 C 0.000595 -0.000106 -0.000000 -0.006148 -0.000096 0.000000 16 C 0.312580 0.000269 -0.000000 -0.010340 0.000045 -0.000048 17 C 0.316401 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.085844 0.000000 0.000000 0.000495 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003156 0.000000 0.000000 0.000086 0.000000 -0.000005 21 C 0.000239 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000060 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000220 -0.061277 0.003650 -0.051826 -0.004007 0.000061 27 C 0.000003 0.002918 -0.038545 -0.008983 0.000843 0.000017 28 C 0.000000 -0.000059 0.286930 0.000755 -0.000011 0.000001 29 C 0.000000 0.002971 -0.043556 -0.000008 0.000012 0.000000 30 C -0.000001 -0.042598 0.003387 -0.000061 -0.000003 0.000000 31 C -0.000025 0.280391 0.000109 0.003001 -0.000954 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005416 -0.047928 33 H -0.000000 -0.000090 -0.000000 0.000030 -0.042035 0.003057 34 H 0.000981 0.000002 0.000000 0.285604 -0.000782 0.003170 35 H -0.001884 0.016010 -0.000000 0.003470 -0.000001 -0.000002 36 H -0.027730 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000055 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000041 -0.000000 0.000000 0.000119 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000757 0.015702 -0.000035 0.000006 42 H -0.000000 -0.000019 -0.000928 0.000000 0.000000 -0.000000 43 H 0.000000 0.000074 -0.000018 0.000000 0.000000 0.000000 44 H 0.000124 0.014619 -0.000000 0.003289 -0.032461 0.002853 45 H -0.000994 0.000124 -0.000000 -0.002030 -0.034763 0.005377 46 H 0.000116 -0.000005 0.000000 0.012024 -0.000002 -0.000000 47 H 0.002623 -0.000002 0.000000 0.000164 0.000001 -0.000000 48 H -0.000240 0.000055 -0.000000 0.000047 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081792 -0.000000 -0.000000 0.000000 0.001354 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006743 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000068 -0.015803 -0.000000 0.000357 0.000883 -0.060513 5 N -0.076861 -0.000027 -0.000000 -0.119954 0.379757 0.238524 6 N -0.069296 -0.000035 -0.000000 0.472192 -0.107670 -0.055161 7 N 6.767961 0.000000 0.000000 0.454983 0.508863 0.005939 8 N 0.000000 6.963610 -0.000000 0.000001 -0.000004 -0.005513 9 N 0.000000 -0.000000 6.730772 -0.000000 -0.000000 0.000000 10 C 0.454983 0.000001 -0.000000 4.719604 -0.128480 0.008896 11 C 0.508863 -0.000004 -0.000000 -0.128480 4.706985 -0.037798 12 C 0.005939 -0.005513 0.000000 0.008896 -0.037798 5.089553 13 C 0.000012 -0.002858 0.000000 0.000244 -0.004073 0.335563 14 C -0.000000 -0.062105 0.000000 0.000006 0.000123 -0.071911 15 C 0.000000 -0.004835 -0.000000 -0.000000 -0.000000 0.005262 16 C -0.000000 0.405305 0.000000 0.000001 -0.000011 -0.008288 17 C 0.000000 -0.104189 -0.000000 0.000000 0.000000 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-0.000034 35 H 0.000003 0.000769 0.000181 0.004770 -0.003137 -0.003408 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000074 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000017 0.000049 0.000003 -0.000010 42 H -0.004796 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507948 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.516610 -0.019473 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019473 0.511265 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.540569 -0.026344 -0.025185 47 H -0.000000 -0.000001 -0.000003 -0.026344 0.544087 -0.025492 48 H -0.000001 -0.000006 -0.000003 -0.025185 -0.025492 0.540893 Mulliken charges: 1 1 S 0.345030 2 F -0.300606 3 F -0.300500 4 O -0.588768 5 N -0.290052 6 N -0.289612 7 N -0.520448 8 N -0.527828 9 N -0.530407 10 C 0.181354 11 C 0.276218 12 C -0.116578 13 C 0.238453 14 C -0.172362 15 C -0.380009 16 C 0.055577 17 C -0.398188 18 C 0.266928 19 C 0.280904 20 C 0.054858 21 C -0.155018 22 C -0.115777 23 C 0.031669 24 C -0.112162 25 C -0.144746 26 C -0.052284 27 C -0.186552 28 C 0.356286 29 C -0.189947 30 C -0.183025 31 C 0.334161 32 H 0.163713 33 H 0.188277 34 H 0.351730 35 H 0.172324 36 H 0.209912 37 H 0.164842 38 H 0.176873 39 H 0.176168 40 H 0.170704 41 H 0.178965 42 H 0.173606 43 H 0.176629 44 H 0.183918 45 H 0.184655 46 H 0.155220 47 H 0.152316 48 H 0.153582 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.345030 2 F -0.300606 3 F -0.300500 4 O -0.237038 5 N -0.290052 6 N -0.289612 7 N -0.520448 8 N -0.527828 9 N -0.530407 10 C 0.345067 11 C 0.464495 12 C 0.251995 13 C 0.238453 14 C -0.000037 15 C 0.081109 16 C 0.055577 17 C -0.188276 18 C 0.266928 19 C 0.280904 20 C 0.054858 21 C 0.009824 22 C 0.061096 23 C 0.031669 24 C 0.064006 25 C 0.025957 26 C -0.052284 27 C -0.007587 28 C 0.356286 29 C -0.016341 30 C -0.006396 31 C 0.334161 Electronic spatial extent (au): = 99888.6620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9715 Y= 0.9278 Z= -3.2556 Tot= 11.4819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3948 YY= -188.6689 ZZ= -230.6488 XY= -89.8778 XZ= -83.6727 YZ= -7.4192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5093 YY= 17.2352 ZZ= -24.7446 XY= -89.8778 XZ= -83.6727 YZ= -7.4192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.3728 YYY= -4966.8702 ZZZ= -3854.7220 XYY= -936.1830 XXY= -1657.1983 XXZ= -1194.3664 XZZ= -938.3899 YZZ= -1543.2982 YYZ= -1191.9303 XYZ= -523.0555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4048.8772 YYYY= -91295.9506 ZZZZ= -58113.4883 XXXY= -2144.8517 XXXZ= -2752.6655 YYYX= -10988.8013 YYYZ= -26855.6195 ZZZX= -11786.3722 ZZZY= -23653.1490 XXYY= -15927.9198 XXZZ= -10696.3542 YYZZ= -21445.0506 XXYZ= -8348.6062 YYXZ= -4678.1468 ZZXY= -5066.1769 N-N= 3.123340387785D+03 E-N=-1.044630877024D+04 KE= 1.781245168415D+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 0.001000423 -0.000599978 0.000599425 2 9 0.001536326 -0.000487330 -0.000715505 3 9 0.002912697 -0.000875484 -0.001545340 4 8 0.003402063 0.000170818 0.000795562 5 7 0.001192372 0.001910417 -0.002029783 6 7 0.000785578 0.001423549 -0.001310942 7 7 0.002703073 0.000073557 0.001256492 8 7 0.002249964 0.000111423 -0.000631634 9 7 0.001148397 -0.000612350 0.000968441 10 6 0.002785948 0.000099373 0.001886270 11 6 -0.005269310 -0.002642552 -0.000383886 12 6 -0.002803630 -0.000938779 -0.000214436 13 6 -0.002261467 0.000628839 -0.000933448 14 6 -0.000052916 0.000498758 0.000081866 15 6 0.000256844 0.000199783 -0.000143911 16 6 -0.001866389 0.000485844 0.000344759 17 6 -0.000209908 0.000017734 -0.000173379 18 6 -0.000437800 0.000311543 -0.000122140 19 6 -0.001760597 0.001008926 -0.001650142 20 6 -0.000444480 0.000051359 -0.000339792 21 6 -0.000844110 0.000554716 0.000951653 22 6 -0.000189032 -0.000076466 0.001548920 23 6 -0.000205601 0.000109616 -0.000102507 24 6 0.001673801 -0.000592366 -0.000817106 25 6 0.000574458 -0.000096147 -0.000338526 26 6 -0.000157932 0.000237642 0.000523657 27 6 0.000606401 0.000190892 -0.000369714 28 6 -0.003460316 0.000967168 0.002022675 29 6 0.000501748 -0.000115469 -0.000362048 30 6 -0.000181833 0.000039299 0.000019071 31 6 -0.001215408 0.000392337 0.000572945 32 1 0.000389752 0.000022693 0.000269175 33 1 -0.000324181 -0.000072181 0.000384364 34 1 -0.001655609 -0.001594215 0.000649236 35 1 0.000373842 -0.000377116 0.000179755 36 1 -0.000414898 0.000178148 0.000107209 37 1 0.000210220 -0.000354857 0.000163154 38 1 -0.000570203 0.000240169 -0.000131368 39 1 -0.000125519 0.000030069 -0.000486016 40 1 0.000379518 -0.000307445 0.000060913 41 1 -0.000011810 -0.000249382 -0.000456454 42 1 -0.000374932 0.000164246 -0.000080380 43 1 0.000215734 -0.000003945 -0.000219839 44 1 0.000512940 -0.000220618 0.000518758 45 1 -0.000484323 0.000209087 -0.000374764 46 1 -0.000028345 -0.000428145 0.000062962 47 1 0.000190488 0.000363631 0.000027057 48 1 -0.000252033 -0.000046809 -0.000061261 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269310 RMS 0.001090277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004638773 RMS 0.000705558 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 0.00333 0.00457 0.00729 Eigenvalues --- 0.01156 0.01177 0.01266 0.01450 0.01694 Eigenvalues --- 0.01694 0.01715 0.01716 0.01722 0.01801 Eigenvalues --- 0.02007 0.02078 0.02081 0.02142 0.02149 Eigenvalues --- 0.02166 0.02183 0.02184 0.02187 0.02208 Eigenvalues --- 0.02213 0.02219 0.02219 0.02237 0.02242 Eigenvalues --- 0.02254 0.02265 0.02269 0.02280 0.02359 Eigenvalues --- 0.02470 0.02525 0.02558 0.04029 0.04234 Eigenvalues --- 0.04673 0.05036 0.05397 0.05584 0.05648 Eigenvalues --- 0.05828 0.05955 0.07261 0.09572 0.12870 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16257 Eigenvalues --- 0.16639 0.17324 0.17817 0.22000 0.22023 Eigenvalues --- 0.22381 0.22966 0.23133 0.23500 0.23682 Eigenvalues --- 0.23974 0.24000 0.24602 0.24968 0.24994 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26436 0.27405 0.29173 Eigenvalues --- 0.30042 0.30987 0.32086 0.33440 0.34319 Eigenvalues --- 0.34433 0.34490 0.34562 0.34569 0.34588 Eigenvalues --- 0.35336 0.35416 0.35420 0.35453 0.35482 Eigenvalues --- 0.35500 0.35649 0.35822 0.35832 0.35867 Eigenvalues --- 0.35955 0.39511 0.41007 0.41728 0.42430 Eigenvalues --- 0.42868 0.43181 0.45484 0.45514 0.45908 Eigenvalues --- 0.46742 0.46765 0.47000 0.47108 0.47607 Eigenvalues --- 0.47798 0.48125 0.48194 0.48994 0.52147 Eigenvalues --- 0.52662 0.53980 0.54489 0.57587 0.58606 Eigenvalues --- 0.61921 0.63705 1.26665 RFO step: Lambda=-7.72356019D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05306224 RMS(Int)= 0.00057917 Iteration 2 RMS(Cart)= 0.00098954 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00052 0.00000 -0.00168 -0.00167 3.28312 R2 3.24011 -0.00086 0.00000 -0.00266 -0.00266 3.23745 R3 2.56050 -0.00175 0.00000 -0.00323 -0.00323 2.55726 R4 2.52903 0.00340 0.00000 0.00589 0.00589 2.53492 R5 2.64236 0.00248 0.00000 0.00539 0.00539 2.64774 R6 1.83970 0.00142 0.00000 0.00269 0.00269 1.84239 R7 2.54718 0.00176 0.00000 0.00286 0.00286 2.55005 R8 2.54703 -0.00284 0.00000 -0.00534 -0.00534 2.54169 R9 2.72223 0.00237 0.00000 0.00597 0.00597 2.72820 R10 2.49499 0.00033 0.00000 0.00058 0.00059 2.49558 R11 2.56417 0.00024 0.00000 0.00079 0.00079 2.56496 R12 2.48921 0.00464 0.00000 0.00754 0.00754 2.49675 R13 2.46143 0.00086 0.00000 0.00135 0.00135 2.46279 R14 2.60218 0.00045 0.00000 0.00101 0.00101 2.60318 R15 2.19536 0.00162 0.00000 0.00128 0.00128 2.19664 R16 2.04345 0.00047 0.00000 0.00132 0.00132 2.04477 R17 2.04361 -0.00014 0.00000 -0.00038 -0.00038 2.04322 R18 2.93458 -0.00010 0.00000 -0.00037 -0.00037 2.93421 R19 2.06391 -0.00066 0.00000 -0.00190 -0.00190 2.06201 R20 2.06349 -0.00034 0.00000 -0.00099 -0.00099 2.06250 R21 2.95692 -0.00091 0.00000 -0.00343 -0.00343 2.95349 R22 2.87879 0.00068 0.00000 0.00227 0.00227 2.88106 R23 2.89643 -0.00001 0.00000 -0.00002 -0.00002 2.89641 R24 2.83987 -0.00019 0.00000 -0.00060 -0.00060 2.83927 R25 2.06796 -0.00055 0.00000 -0.00160 -0.00160 2.06636 R26 2.06381 0.00022 0.00000 0.00063 0.00063 2.06444 R27 2.06605 -0.00035 0.00000 -0.00103 -0.00103 2.06503 R28 2.06512 0.00005 0.00000 0.00013 0.00013 2.06525 R29 2.59065 0.00027 0.00000 0.00051 0.00051 2.59115 R30 2.04152 0.00027 0.00000 0.00074 0.00074 2.04226 R31 2.77591 -0.00019 0.00000 -0.00052 -0.00052 2.77539 R32 2.70208 -0.00099 0.00000 -0.00242 -0.00242 2.69966 R33 2.64787 0.00112 0.00000 0.00247 0.00247 2.65034 R34 2.64667 0.00135 0.00000 0.00295 0.00295 2.64962 R35 2.61635 -0.00017 0.00000 -0.00034 -0.00034 2.61601 R36 2.05133 -0.00025 0.00000 -0.00071 -0.00071 2.05062 R37 2.64769 0.00113 0.00000 0.00249 0.00249 2.65018 R38 2.04998 -0.00004 0.00000 -0.00011 -0.00011 2.04986 R39 2.64581 0.00094 0.00000 0.00206 0.00206 2.64788 R40 2.61839 -0.00030 0.00000 -0.00063 -0.00063 2.61776 R41 2.05004 0.00006 0.00000 0.00017 0.00017 2.05021 R42 2.04900 -0.00001 0.00000 -0.00002 -0.00002 2.04898 R43 2.63552 0.00068 0.00000 0.00150 0.00150 2.63702 R44 2.63741 0.00010 0.00000 0.00025 0.00025 2.63766 R45 2.62010 -0.00011 0.00000 -0.00025 -0.00024 2.61986 R46 2.04634 -0.00006 0.00000 -0.00016 -0.00016 2.04618 R47 2.61967 -0.00010 0.00000 -0.00024 -0.00024 2.61943 R48 2.62786 -0.00014 0.00000 -0.00032 -0.00032 2.62754 R49 2.04871 0.00009 0.00000 0.00024 0.00024 2.04895 R50 2.61662 0.00030 0.00000 0.00063 0.00062 2.61724 R51 2.04945 -0.00008 0.00000 -0.00022 -0.00022 2.04923 A1 1.56306 0.00030 0.00000 0.00070 0.00070 1.56376 A2 1.86598 -0.00150 0.00000 -0.00932 -0.00932 1.85666 A3 1.91385 -0.00053 0.00000 -0.00293 -0.00293 1.91092 A4 2.10033 0.00174 0.00000 0.00737 0.00737 2.10770 A5 2.26789 -0.00121 0.00000 -0.00440 -0.00440 2.26349 A6 1.78418 0.00233 0.00000 0.00872 0.00872 1.79290 A7 1.78338 0.00096 0.00000 0.00565 0.00565 1.78903 A8 1.96180 -0.00105 0.00000 -0.00370 -0.00369 1.95811 A9 2.01442 -0.00241 0.00000 -0.00994 -0.00994 2.00448 A10 2.11997 0.00118 0.00000 0.00486 0.00486 2.12483 A11 2.14877 0.00122 0.00000 0.00509 0.00509 2.15386 A12 1.92892 -0.00036 0.00000 -0.00147 -0.00148 1.92743 A13 2.14588 -0.00021 0.00000 -0.00168 -0.00168 2.14419 A14 2.20838 0.00056 0.00000 0.00314 0.00314 2.21151 A15 1.96580 -0.00092 0.00000 -0.00379 -0.00379 1.96201 A16 1.90864 -0.00015 0.00000 -0.00381 -0.00381 1.90482 A17 1.85130 0.00075 0.00000 0.00697 0.00698 1.85828 A18 1.92474 0.00065 0.00000 0.00269 0.00268 1.92742 A19 1.91332 0.00004 0.00000 0.00115 0.00115 1.91447 A20 1.89768 -0.00037 0.00000 -0.00314 -0.00313 1.89454 A21 1.92254 0.00008 0.00000 -0.00305 -0.00310 1.91944 A22 1.92547 -0.00073 0.00000 -0.00792 -0.00797 1.91751 A23 1.86721 0.00051 0.00000 0.00760 0.00762 1.87483 A24 1.91168 -0.00021 0.00000 -0.00427 -0.00431 1.90737 A25 1.91134 -0.00029 0.00000 0.00100 0.00102 1.91236 A26 1.92521 0.00067 0.00000 0.00696 0.00697 1.93219 A27 1.94209 0.00052 0.00000 0.00118 0.00116 1.94325 A28 1.92901 -0.00145 0.00000 -0.01130 -0.01129 1.91772 A29 1.88492 0.00045 0.00000 0.00546 0.00546 1.89039 A30 1.91195 0.00059 0.00000 0.00104 0.00102 1.91297 A31 1.90544 -0.00045 0.00000 0.00056 0.00055 1.90598 A32 1.88936 0.00033 0.00000 0.00330 0.00332 1.89268 A33 1.91877 0.00045 0.00000 0.00368 0.00368 1.92245 A34 1.93068 -0.00045 0.00000 -0.00404 -0.00404 1.92663 A35 1.92973 0.00011 0.00000 0.00103 0.00102 1.93075 A36 1.89881 -0.00008 0.00000 -0.00122 -0.00122 1.89759 A37 1.89355 -0.00002 0.00000 0.00228 0.00227 1.89582 A38 1.89149 -0.00001 0.00000 -0.00172 -0.00172 1.88977 A39 1.98183 0.00039 0.00000 0.00176 0.00175 1.98358 A40 2.13496 0.00109 0.00000 0.00438 0.00435 2.13931 A41 2.16616 -0.00148 0.00000 -0.00589 -0.00592 2.16024 A42 1.92789 -0.00018 0.00000 -0.00104 -0.00104 1.92685 A43 2.11019 -0.00028 0.00000 -0.00174 -0.00174 2.10845 A44 2.24474 0.00046 0.00000 0.00289 0.00289 2.24763 A45 1.99012 0.00053 0.00000 0.00228 0.00228 1.99240 A46 2.08774 -0.00021 0.00000 -0.00089 -0.00089 2.08684 A47 2.20519 -0.00032 0.00000 -0.00135 -0.00135 2.20384 A48 2.11724 -0.00042 0.00000 -0.00172 -0.00172 2.11552 A49 2.09232 -0.00010 0.00000 -0.00047 -0.00047 2.09184 A50 2.07362 0.00052 0.00000 0.00220 0.00220 2.07582 A51 2.10929 -0.00032 0.00000 -0.00128 -0.00128 2.10801 A52 2.09591 0.00048 0.00000 0.00264 0.00264 2.09855 A53 2.07777 -0.00015 0.00000 -0.00129 -0.00129 2.07648 A54 2.09247 -0.00057 0.00000 -0.00239 -0.00239 2.09009 A55 2.10264 -0.00036 0.00000 -0.00281 -0.00281 2.09984 A56 2.08802 0.00093 0.00000 0.00520 0.00520 2.09322 A57 2.09510 -0.00043 0.00000 -0.00179 -0.00179 2.09332 A58 2.09872 -0.00079 0.00000 -0.00325 -0.00325 2.09547 A59 2.08936 0.00122 0.00000 0.00503 0.00504 2.09440 A60 2.09363 -0.00087 0.00000 -0.00379 -0.00379 2.08984 A61 2.08825 0.00094 0.00000 0.00503 0.00503 2.09328 A62 2.10131 -0.00007 0.00000 -0.00125 -0.00125 2.10006 A63 2.10793 0.00003 0.00000 0.00024 0.00024 2.10817 A64 2.07903 0.00048 0.00000 0.00294 0.00294 2.08197 A65 2.09621 -0.00051 0.00000 -0.00319 -0.00319 2.09302 A66 2.09791 0.00083 0.00000 0.00325 0.00324 2.10115 A67 2.14081 -0.00024 0.00000 -0.00101 -0.00101 2.13980 A68 2.04427 -0.00059 0.00000 -0.00218 -0.00218 2.04209 A69 2.09514 0.00003 0.00000 0.00019 0.00019 2.09534 A70 2.08364 0.00037 0.00000 0.00231 0.00230 2.08595 A71 2.10437 -0.00040 0.00000 -0.00246 -0.00247 2.10190 A72 2.07350 -0.00058 0.00000 -0.00227 -0.00228 2.07122 A73 2.07598 0.00012 0.00000 0.00052 0.00052 2.07650 A74 2.13371 0.00046 0.00000 0.00175 0.00175 2.13546 A75 2.06508 -0.00033 0.00000 -0.00161 -0.00161 2.06347 A76 2.09559 0.00058 0.00000 0.00339 0.00339 2.09898 A77 2.12251 -0.00025 0.00000 -0.00177 -0.00177 2.12074 A78 2.08186 0.00007 0.00000 0.00030 0.00030 2.08216 A79 2.12239 -0.00034 0.00000 -0.00204 -0.00204 2.12035 A80 2.07893 0.00027 0.00000 0.00173 0.00173 2.08067 A81 2.08466 -0.00044 0.00000 -0.00183 -0.00183 2.08284 A82 2.05221 0.00008 0.00000 0.00027 0.00027 2.05248 A83 2.14631 0.00036 0.00000 0.00155 0.00155 2.14786 A84 3.13966 0.00011 0.00000 0.00633 0.00633 3.14599 A85 3.14459 -0.00014 0.00000 -0.00777 -0.00777 3.13682 D1 -0.00070 -0.00003 0.00000 -0.00287 -0.00288 -0.00358 D2 3.11845 0.00011 0.00000 0.00865 0.00869 3.12714 D3 0.00740 0.00002 0.00000 0.00184 0.00185 0.00925 D4 -3.10735 -0.00008 0.00000 -0.00255 -0.00254 -3.10989 D5 1.18138 0.00080 0.00000 0.05156 0.05157 1.23294 D6 -0.93122 0.00149 0.00000 0.06405 0.06403 -0.86719 D7 -3.02568 0.00078 0.00000 0.05555 0.05555 -2.97013 D8 0.00521 -0.00001 0.00000 -0.00094 -0.00094 0.00426 D9 3.10102 -0.00005 0.00000 -0.00037 -0.00037 3.10065 D10 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-0.00162 -0.00161 0.01069 D29 3.13711 0.00003 0.00000 0.00108 0.00109 3.13820 D30 0.87250 0.00090 0.00000 0.06150 0.06151 0.93400 D31 2.99333 -0.00010 0.00000 0.04693 0.04693 3.04026 D32 -1.17646 0.00041 0.00000 0.05345 0.05345 -1.12301 D33 3.01004 0.00054 0.00000 0.05587 0.05587 3.06591 D34 -1.15232 -0.00046 0.00000 0.04130 0.04130 -1.11102 D35 0.96108 0.00005 0.00000 0.04782 0.04782 1.00890 D36 -1.18431 0.00051 0.00000 0.05439 0.05439 -1.12992 D37 0.93652 -0.00049 0.00000 0.03981 0.03982 0.97633 D38 3.04991 0.00002 0.00000 0.04634 0.04634 3.09625 D39 -1.03206 -0.00044 0.00000 -0.02098 -0.02096 -1.05302 D40 1.09632 -0.00033 0.00000 -0.02667 -0.02664 1.06968 D41 -3.12307 -0.00049 0.00000 -0.02584 -0.02583 3.13429 D42 3.13207 0.00007 0.00000 -0.00932 -0.00933 3.12274 D43 -1.02274 0.00018 0.00000 -0.01501 -0.01501 -1.03775 D44 1.04105 0.00002 0.00000 -0.01417 -0.01420 1.02685 D45 1.02708 0.00015 0.00000 -0.01222 -0.01222 1.01486 D46 -3.12773 0.00026 0.00000 -0.01791 -0.01790 3.13756 D47 -1.06393 0.00010 0.00000 -0.01707 -0.01709 -1.08102 D48 -0.02767 0.00001 0.00000 0.02435 0.02437 -0.00331 D49 3.13598 -0.00003 0.00000 0.02132 0.02134 -3.12587 D50 2.05570 0.00023 0.00000 0.02565 0.02565 2.08134 D51 -1.06384 0.00019 0.00000 0.02262 0.02262 -1.04122 D52 -2.12230 0.00020 0.00000 0.02539 0.02538 -2.09693 D53 1.04135 0.00016 0.00000 0.02236 0.02235 1.06369 D54 0.99845 -0.00039 0.00000 0.00098 0.00098 0.99943 D55 3.09590 -0.00049 0.00000 -0.00074 -0.00075 3.09515 D56 -1.09186 -0.00072 0.00000 -0.00486 -0.00486 -1.09672 D57 -1.13980 0.00068 0.00000 0.01377 0.01378 -1.12603 D58 0.95765 0.00058 0.00000 0.01204 0.01204 0.96969 D59 3.05308 0.00035 0.00000 0.00793 0.00793 3.06101 D60 3.07725 0.00020 0.00000 0.00882 0.00882 3.08607 D61 -1.10848 0.00010 0.00000 0.00709 0.00709 -1.10139 D62 0.98694 -0.00013 0.00000 0.00298 0.00297 0.98992 D63 2.35729 0.00008 0.00000 0.02495 0.02494 2.38224 D64 -0.80915 0.00026 0.00000 0.03782 0.03781 -0.77134 D65 -1.77988 0.00018 0.00000 0.01961 0.01962 -1.76026 D66 1.33686 0.00036 0.00000 0.03249 0.03249 1.36935 D67 0.29621 0.00017 0.00000 0.02283 0.02283 0.31904 D68 -2.87023 0.00035 0.00000 0.03570 0.03570 -2.83453 D69 -0.01258 -0.00002 0.00000 -0.00059 -0.00059 -0.01317 D70 -3.13605 -0.00006 0.00000 -0.00351 -0.00352 -3.13956 D71 3.09954 0.00007 0.00000 0.00414 0.00414 3.10369 D72 -0.02393 0.00003 0.00000 0.00121 0.00122 -0.02271 D73 2.86340 0.00000 0.00000 0.00118 0.00119 2.86459 D74 -0.28177 0.00004 0.00000 0.00321 0.00321 -0.27856 D75 -0.29723 0.00005 0.00000 0.00428 0.00428 -0.29295 D76 2.84078 0.00009 0.00000 0.00631 0.00631 2.84709 D77 3.12547 0.00006 0.00000 0.00281 0.00281 3.12828 D78 -0.03851 0.00013 0.00000 0.00631 0.00631 -0.03220 D79 -0.01258 0.00002 0.00000 0.00081 0.00081 -0.01177 D80 3.10664 0.00009 0.00000 0.00430 0.00430 3.11094 D81 -3.12851 -0.00006 0.00000 -0.00312 -0.00312 -3.13163 D82 0.00633 -0.00009 0.00000 -0.00446 -0.00447 0.00186 D83 0.00959 -0.00003 0.00000 -0.00114 -0.00114 0.00844 D84 -3.13876 -0.00006 0.00000 -0.00249 -0.00249 -3.14125 D85 0.00632 0.00001 0.00000 0.00047 0.00047 0.00679 D86 3.13751 0.00004 0.00000 0.00149 0.00148 3.13900 D87 -3.11312 -0.00007 0.00000 -0.00303 -0.00303 -3.11615 D88 0.01807 -0.00005 0.00000 -0.00202 -0.00202 0.01605 D89 3.14154 -0.00003 0.00000 -0.00130 -0.00130 3.14024 D90 0.00307 -0.00003 0.00000 -0.00144 -0.00144 0.00164 D91 0.01026 -0.00005 0.00000 -0.00226 -0.00226 0.00800 D92 -3.12821 -0.00005 0.00000 -0.00239 -0.00240 -3.13060 D93 3.13871 0.00002 0.00000 0.00097 0.00097 3.13967 D94 -0.00064 0.00006 0.00000 0.00263 0.00263 0.00200 D95 -0.00602 0.00002 0.00000 0.00111 0.00110 -0.00491 D96 3.13783 0.00006 0.00000 0.00277 0.00277 3.14060 D97 -0.00040 0.00001 0.00000 0.00019 0.00019 -0.00020 D98 -3.13516 0.00003 0.00000 0.00153 0.00153 -3.13364 D99 3.13893 -0.00003 0.00000 -0.00147 -0.00147 3.13746 D100 0.00416 -0.00000 0.00000 -0.00014 -0.00014 0.00402 D101 -3.12235 -0.00004 0.00000 -0.00262 -0.00262 -3.12497 D102 0.01142 0.00012 0.00000 0.00458 0.00458 0.01601 D103 -0.00162 -0.00000 0.00000 0.00025 0.00025 -0.00137 D104 3.13215 0.00016 0.00000 0.00745 0.00746 3.13961 D105 -0.01664 0.00009 0.00000 0.00444 0.00444 -0.01221 D106 3.12095 0.00005 0.00000 0.00259 0.00258 3.12354 D107 -3.13681 0.00004 0.00000 0.00144 0.00144 -3.13538 D108 0.00078 -0.00000 0.00000 -0.00042 -0.00041 0.00037 D109 -3.14034 -0.00002 0.00000 -0.00098 -0.00098 -3.14132 D110 0.00138 0.00000 0.00000 -0.00000 -0.00000 0.00138 D111 0.00917 -0.00019 0.00000 -0.00829 -0.00828 0.00089 D112 -3.13230 -0.00016 0.00000 -0.00730 -0.00730 -3.13960 D113 3.14153 0.00003 0.00000 0.00088 0.00089 -3.14077 D114 -0.00173 0.00004 0.00000 0.00173 0.00173 0.00000 D115 -0.00019 -0.00000 0.00000 -0.00010 -0.00010 -0.00029 D116 3.13974 0.00002 0.00000 0.00075 0.00075 3.14048 D117 -0.00068 -0.00000 0.00000 -0.00005 -0.00005 -0.00073 D118 -3.14108 -0.00002 0.00000 -0.00062 -0.00062 3.14149 D119 -3.14057 -0.00002 0.00000 -0.00092 -0.00092 -3.14149 D120 0.00221 -0.00003 0.00000 -0.00148 -0.00148 0.00073 D121 3.13804 -0.00003 0.00000 -0.00151 -0.00151 3.13653 D122 0.00038 0.00000 0.00000 0.00032 0.00032 0.00070 D123 -0.00471 -0.00002 0.00000 -0.00096 -0.00096 -0.00567 D124 3.14081 0.00002 0.00000 0.00087 0.00087 -3.14151 Item Value Threshold Converged? Maximum Force 0.004639 0.000002 NO RMS Force 0.000706 0.000001 NO Maximum Displacement 0.212386 0.000006 NO RMS Displacement 0.053079 0.000004 NO Predicted change in Energy=-4.046073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986333 7.927700 6.674985 2 9 0 -1.976109 10.860976 2.817810 3 9 0 2.378066 9.355397 -0.033791 4 8 0 1.046189 8.390392 4.474499 5 7 0 1.101710 11.162313 5.110646 6 7 0 2.093653 10.886885 5.983079 7 7 0 2.721276 12.535914 4.576112 8 7 0 -0.497078 7.382248 6.476121 9 7 0 3.808112 4.302866 11.963047 10 6 0 3.040048 11.735426 5.624883 11 6 0 1.494931 12.143889 4.279426 12 6 0 -0.127247 10.404896 5.126689 13 6 0 -0.076984 9.174759 4.180554 14 6 0 -1.378300 8.328842 4.364171 15 6 0 -1.389975 7.113575 3.430251 16 6 0 -1.492238 7.869818 5.790269 17 6 0 -2.194468 7.246976 8.033132 18 6 0 -0.869794 7.028744 7.754304 19 6 0 3.011270 4.765766 11.254552 20 6 0 0.127580 6.456367 8.667883 21 6 0 -0.106138 6.388947 10.049126 22 6 0 0.833596 5.833327 10.900340 23 6 0 2.038013 5.338464 10.379517 24 6 0 2.287422 5.409267 9.002516 25 6 0 1.338061 5.963858 8.159849 26 6 0 0.060467 9.645964 2.737136 27 6 0 1.171431 9.277840 1.977181 28 6 0 1.299126 9.726448 0.671631 29 6 0 0.353597 10.543901 0.072355 30 6 0 -0.758112 10.919851 0.818057 31 6 0 -0.883765 10.469275 2.121658 32 1 0 3.989277 11.781129 6.142276 33 1 0 0.862587 12.537042 3.495445 34 1 0 0.869859 7.969711 5.336163 35 1 0 -2.237237 8.965961 4.136168 36 1 0 -2.740250 7.028394 8.939935 37 1 0 -1.023325 6.789616 10.468368 38 1 0 0.645990 5.787251 11.967741 39 1 0 3.219919 5.026960 8.600830 40 1 0 1.524842 6.013414 7.092935 41 1 0 1.930192 8.641493 2.415105 42 1 0 0.488147 10.875858 -0.951031 43 1 0 -1.529948 11.557807 0.401859 44 1 0 -0.955495 11.061132 4.854632 45 1 0 -0.271946 10.071607 6.155862 46 1 0 -0.506976 6.494973 3.606613 47 1 0 -2.282885 6.508173 3.604416 48 1 0 -1.390119 7.431597 2.384662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949996 0.000000 3 F 8.707627 5.418232 0.000000 4 O 4.617083 4.240600 4.798939 0.000000 5 N 5.442607 3.849788 5.599934 2.844523 0.000000 6 N 5.919608 5.155827 6.215229 3.099269 1.349426 7 N 7.630052 5.287954 5.611121 4.472314 2.189863 8 N 2.556062 5.260449 7.385034 2.721124 4.325452 9 N 9.341707 12.653117 13.095694 8.967409 10.066380 10 C 7.205467 5.814305 6.174411 4.060555 2.085677 11 C 6.602778 3.978731 5.211473 3.785256 1.345006 12 C 4.087553 2.992861 5.831689 2.420854 1.443702 13 C 4.030094 2.882200 4.880635 1.401126 2.490936 14 C 2.843685 3.026600 5.874195 2.427779 3.838780 15 C 3.706677 3.842090 5.587797 2.942042 5.042272 16 C 1.737352 4.244604 7.148837 2.906176 4.246289 17 C 1.713184 6.348879 9.509404 4.947032 5.893690 18 C 2.540234 6.346567 8.753075 4.035120 5.287925 19 C 8.181778 11.541409 12.202145 7.935273 9.072475 20 C 3.979060 7.619018 9.443950 4.708371 5.979029 21 C 4.695542 8.705617 10.799829 6.034078 6.973701 22 C 6.068928 9.924666 11.590755 6.919191 7.873407 23 C 6.758088 10.187773 11.166395 6.720655 7.909164 24 C 6.290660 9.281671 9.860781 5.561537 7.046283 25 C 4.976131 7.968868 8.928599 4.422110 6.031371 26 C 5.267075 2.372847 3.624049 2.359352 3.002841 27 C 6.417105 3.622151 2.346485 2.653271 3.657144 28 C 7.592161 4.076812 1.341421 4.038667 4.669640 29 C 7.848207 3.614635 2.349954 4.949360 5.130934 30 C 6.944173 2.342221 3.606767 4.798254 4.684448 31 C 5.622560 1.353245 4.065246 3.685423 3.654649 32 H 7.986979 6.890906 6.828176 4.789608 3.128136 33 H 6.794829 3.365498 4.987489 4.264618 2.134464 34 H 4.082208 4.775044 5.747279 0.974950 3.208944 35 H 2.843364 2.323217 6.232274 3.350618 4.113653 36 H 2.449349 7.263127 10.589611 6.011013 6.820073 37 H 4.420225 8.718647 11.333492 6.540018 7.234738 38 H 6.766725 10.786071 12.639958 7.942617 8.724604 39 H 7.116231 9.719968 9.695399 5.750163 7.369583 40 H 4.918321 7.350660 7.917516 3.568660 5.533504 41 H 6.544333 4.510816 2.589854 2.255131 3.782440 42 H 8.883679 4.502992 2.593245 5.993774 6.099380 43 H 7.392621 2.553714 4.506992 5.766750 5.408764 44 H 4.154080 2.286998 6.157828 3.359181 2.075542 45 H 3.497674 3.830126 6.771065 2.718630 2.041825 46 H 4.197002 4.673601 5.455093 2.599647 5.160819 47 H 3.455183 4.433932 6.562598 3.922057 5.948549 48 H 4.604442 3.505944 4.873309 3.349971 5.249614 6 7 8 9 10 6 N 0.000000 7 N 2.256715 0.000000 8 N 4.386052 6.366169 0.000000 9 N 9.058073 11.114454 7.623884 0.000000 10 C 1.320602 1.357319 5.673273 9.798224 0.000000 11 C 2.200219 1.321222 5.609527 11.219201 2.089134 12 C 2.428603 3.599785 3.330787 9.972844 3.471349 13 C 3.300323 4.391365 2.942652 9.969779 4.284739 14 C 4.606398 5.878001 2.476475 10.042423 5.719791 15 C 5.735020 6.900517 3.185401 10.379248 6.767792 16 C 4.690253 6.403149 1.303250 8.883695 5.959185 17 C 5.986621 8.005522 2.307317 7.755190 7.303835 18 C 5.177307 7.302438 1.377546 6.857603 6.478746 19 C 8.130100 10.249919 6.479805 1.162411 8.959362 20 C 5.541038 7.773721 2.459934 5.389061 6.753576 21 C 6.450059 8.702491 3.729054 4.830753 7.619531 22 C 7.162796 9.406587 4.872737 3.509900 8.217887 23 C 7.079318 9.270903 5.083329 2.591000 8.033166 24 C 6.257703 8.400618 4.246030 3.507330 7.210766 25 C 5.435572 7.612383 2.866096 4.829530 6.529457 26 C 4.026149 4.337459 4.406277 11.300928 4.645733 27 C 4.414378 4.446516 5.159230 11.463854 4.778827 28 C 5.494485 5.016032 6.512582 12.775223 5.621521 29 C 6.171069 5.464233 7.192212 13.866244 6.282301 30 C 5.900094 5.370361 6.678059 13.742114 6.180352 31 C 4.893872 4.826143 5.351692 12.525623 5.410363 32 H 2.102001 2.151836 6.291978 9.478323 1.082045 33 H 3.229066 2.150015 6.107784 12.172841 3.149353 34 H 3.228943 4.985542 1.874336 8.123711 4.355880 35 H 5.085040 6.125762 3.318385 10.933925 6.142959 36 H 6.855477 8.899662 3.350733 7.710301 8.158282 37 H 6.827955 9.042160 4.070157 5.635670 8.026916 38 H 7.994884 10.221910 5.831682 3.493198 9.019099 39 H 6.516120 8.534131 4.886496 3.489238 7.341127 40 H 5.030511 7.092874 2.518398 5.644226 6.098561 41 H 4.218879 4.523524 4.895834 10.654269 4.594221 42 H 7.117559 6.188049 8.266714 14.866061 7.105891 43 H 6.688097 6.037714 7.443036 14.655720 6.942362 44 H 3.255926 3.971296 4.046425 10.903929 4.124599 45 H 2.508105 4.186621 2.717702 9.145963 3.744267 46 H 5.630254 6.917695 3.003570 9.656878 6.642074 47 H 6.632137 7.894269 3.492822 10.574986 7.729170 48 H 6.084758 6.910866 4.188078 11.338255 6.974837 11 12 13 14 15 11 C 0.000000 12 C 2.524562 0.000000 13 C 3.361016 1.552719 0.000000 14 C 4.776738 2.540978 1.562919 0.000000 15 C 5.860703 3.912183 2.556439 1.532716 0.000000 16 C 5.428951 2.954684 2.509381 1.502478 2.480332 17 C 7.189001 4.763746 4.800255 3.911246 4.674562 18 C 6.620530 4.342135 4.243303 3.666311 4.356056 19 C 10.265883 8.899482 8.889205 8.912978 9.279162 20 C 7.312736 5.309979 5.250488 4.929075 5.492512 21 C 8.304951 6.352848 6.496286 6.140057 6.781064 22 C 9.170445 7.426811 7.559752 7.337683 7.898452 23 C 9.155319 7.612443 7.590620 7.536441 7.949492 24 C 8.263822 6.768233 6.559014 6.593610 6.890432 25 C 7.298978 5.574048 5.305377 5.232489 5.579706 26 C 3.267411 2.514196 1.524593 2.540099 2.999530 27 C 3.690423 3.588345 2.534564 3.619315 3.654621 28 C 4.347246 4.726772 3.809275 4.770405 4.654927 29 C 4.643495 5.079057 4.351695 5.130851 5.107117 30 C 4.307615 4.384915 3.849113 4.435413 4.659458 31 C 3.621945 3.099463 2.562366 3.139248 3.637222 32 H 3.134257 4.457714 5.213060 6.625016 7.620859 33 H 1.081228 2.861254 3.557684 4.846154 5.873013 34 H 4.350996 2.639740 1.919396 2.475472 3.077713 35 H 4.903961 2.739292 2.170775 1.093471 2.155808 36 H 8.113285 5.724456 5.861022 4.948100 5.673369 37 H 8.562293 6.512046 6.791249 6.305271 7.055103 38 H 10.011880 8.289785 8.522804 8.268719 8.876544 39 H 8.502988 7.224637 6.900191 7.070737 7.234637 40 H 6.745328 5.087302 4.587146 4.608210 4.808510 41 H 3.991481 3.833449 2.725791 3.852626 3.793226 42 H 5.475326 6.126923 5.435648 6.182417 6.072704 43 H 4.952668 5.061699 4.697719 5.113622 5.379772 44 H 2.740039 1.091171 2.187366 2.807975 4.219105 45 H 3.307147 1.091429 2.178116 2.733388 4.174794 46 H 6.030802 4.212164 2.774086 2.167066 1.092455 47 H 6.818272 4.706224 3.508364 2.170331 1.092764 48 H 5.841176 4.237223 2.826334 2.173394 1.092884 16 17 18 19 20 16 C 0.000000 17 C 2.431357 0.000000 18 C 2.225371 1.371179 0.000000 19 C 7.731436 6.605577 5.695213 0.000000 20 C 3.591980 2.533747 1.468671 4.226660 0.000000 21 C 4.717215 3.026808 2.501743 3.715642 1.402498 22 C 5.972406 4.403232 3.772016 2.451003 2.422912 23 C 6.319148 5.202099 4.266630 1.428600 2.798062 24 C 5.537028 4.940063 3.761482 2.451472 2.423493 25 C 4.154297 3.760480 2.484566 3.716482 1.402116 26 C 3.858394 6.235981 5.734737 10.250363 6.734374 27 C 4.859762 7.219988 6.526881 10.479190 7.335927 28 C 6.118761 8.517316 7.883278 11.812621 8.718142 29 C 6.576653 8.985339 8.536120 12.864353 9.520615 30 C 5.879161 8.222557 7.953912 12.688633 9.073418 31 C 4.537193 6.859058 6.600314 11.450373 7.744631 32 H 6.743090 7.897631 6.985297 8.735398 7.045884 33 H 5.709150 7.610584 7.174983 11.189875 8.016792 34 H 2.407424 4.145611 3.123975 7.062452 3.733838 35 H 2.119576 4.259468 4.325924 9.790804 5.694459 36 H 3.490835 1.080716 2.214571 6.599766 2.936949 37 H 4.824036 2.740643 2.728900 4.581704 2.162726 38 H 6.860778 5.067558 4.646715 2.673316 3.406689 39 H 6.179444 5.879315 4.631360 2.674696 3.407384 40 H 3.774381 4.029754 2.683763 4.591856 2.151514 41 H 4.868289 7.107723 6.240827 9.712147 6.864504 42 H 7.642206 10.053874 9.613903 13.880763 10.591761 43 H 6.529751 8.789834 8.660639 13.584382 9.853895 44 H 3.368678 5.117197 4.967454 9.814572 6.076001 45 H 2.543746 3.898560 3.488761 8.057797 4.420388 46 H 2.762118 4.796583 4.197605 8.594136 5.101040 47 H 2.693911 4.490788 4.414679 9.465127 5.608184 48 H 3.435204 5.708440 5.409814 10.254454 6.537075 21 22 23 24 25 21 C 0.000000 22 C 1.384333 0.000000 23 C 2.410406 1.402415 0.000000 24 C 2.790035 2.427998 1.401196 0.000000 25 C 2.415736 2.789591 2.409975 1.385260 0.000000 26 C 8.006317 9.042778 8.992844 7.884410 6.678021 27 C 8.667997 9.570871 9.320348 8.097322 7.016810 28 C 10.052417 10.954433 10.679111 9.434958 8.380454 29 C 10.817160 11.818002 11.669251 10.481027 9.346310 30 C 10.303727 11.404328 11.418919 10.326044 9.102621 31 C 8.949778 10.075048 10.151563 9.110780 7.854619 32 H 7.817386 8.244626 7.954218 7.188735 6.703745 33 H 9.038154 9.988649 10.029537 9.119384 8.074001 34 H 5.065906 5.960329 5.807191 4.691216 3.495120 35 H 6.793059 8.062099 8.391418 7.536840 6.163229 36 H 2.928778 4.247793 5.268781 5.282326 4.286536 37 H 1.085142 2.132896 3.389031 3.874937 3.404010 38 H 2.146816 1.084741 2.159073 3.410239 3.874300 39 H 3.874949 3.410648 2.158163 1.084925 2.147937 40 H 3.397085 3.873834 3.394190 2.143134 1.084273 41 H 8.215770 9.004862 8.622846 7.346351 6.365723 42 H 11.894914 12.884155 12.706145 11.497569 10.385481 43 H 11.036943 12.189099 12.286751 11.240470 9.985197 44 H 7.038003 8.190322 8.499081 7.724314 6.493617 45 H 5.361621 6.457191 6.751135 6.032514 4.845791 46 H 6.455841 7.445359 7.327122 6.172778 4.941478 47 H 6.803435 7.962310 8.120368 7.157848 5.844613 48 H 7.840901 8.945175 8.947123 7.836461 6.553625 26 27 28 29 30 26 C 0.000000 27 C 1.395452 0.000000 28 C 2.409785 1.386368 0.000000 29 C 2.827237 2.429017 1.386140 0.000000 30 C 2.444529 2.786199 2.382829 1.390433 0.000000 31 C 1.395789 2.379962 2.723854 2.395053 1.384985 32 H 5.620451 5.617360 6.433241 7.182816 7.185181 33 H 3.094635 3.608727 4.007983 3.993648 3.522837 34 H 3.196855 3.617306 5.002824 5.882232 5.636213 35 H 2.774732 4.046914 5.008714 5.071182 4.124968 36 H 7.291804 8.297059 9.589625 10.028193 9.221563 37 H 8.312958 9.116384 10.487841 11.138566 10.500366 38 H 10.021805 10.595829 11.981067 12.814500 12.354374 39 H 8.105569 8.132589 9.415244 10.554019 10.541463 40 H 5.857713 6.078841 7.420964 8.437160 8.286079 41 H 2.146751 1.082790 2.148272 3.404892 3.868909 42 H 3.911281 3.405137 2.147524 1.084259 2.164432 43 H 3.411463 3.870057 3.380875 2.164329 1.084408 44 H 2.742020 3.997958 4.935807 4.985120 4.043868 45 H 3.461121 4.491634 5.715260 6.133794 5.426605 46 H 3.317639 3.635443 4.724252 5.442920 5.236283 47 H 4.011135 4.717123 5.638202 5.976085 5.436141 48 H 2.670554 3.183738 3.928467 4.251322 3.875771 31 32 33 34 35 31 C 0.000000 32 H 6.452354 0.000000 33 H 3.035242 4.165730 0.000000 34 H 4.433515 4.990741 4.924308 0.000000 35 H 2.854836 7.121736 4.772008 3.476571 0.000000 36 H 7.859714 8.700685 8.542138 5.187112 5.204168 37 H 9.122879 8.291951 9.230993 5.596097 6.804911 38 H 11.009398 9.002232 10.834500 6.985061 8.930327 39 H 9.404184 7.228776 9.382074 4.984037 8.076478 40 H 7.097160 6.343795 7.479187 2.709677 5.622566 41 H 3.368272 5.290458 4.181174 3.179336 4.520487 42 H 3.389523 7.961936 4.761395 6.936872 6.079064 43 H 2.135454 7.966437 4.031551 6.555979 4.600325 44 H 2.797246 5.160154 2.707605 3.622247 2.559062 45 H 4.099666 4.591370 3.800441 2.528556 3.027208 46 H 4.259359 7.388460 6.196343 2.657418 3.062681 47 H 4.454934 8.578160 6.800966 3.882632 2.515068 48 H 3.090801 7.872484 5.689824 3.756118 2.477833 36 37 38 39 40 36 H 0.000000 37 H 2.311050 0.000000 38 H 4.708998 2.457534 0.000000 39 H 6.296375 4.959817 4.305723 0.000000 40 H 4.757374 4.299907 4.958555 2.473888 0.000000 41 H 8.184652 8.775406 10.052300 7.279521 5.380817 42 H 11.093094 12.222298 13.885730 11.528669 9.456398 43 H 9.740594 11.150198 13.107390 11.508099 9.211001 44 H 6.011491 7.054394 8.998605 8.238890 6.053225 45 H 4.806738 5.471174 7.278479 6.604503 4.536021 46 H 5.806580 6.887461 8.469868 6.402110 4.063819 47 H 5.380295 6.984235 8.890627 7.578852 5.187807 48 H 6.705000 8.117449 9.934034 8.104041 5.716299 41 42 43 44 45 41 H 0.000000 42 H 4.289842 0.000000 43 H 4.952840 2.523504 0.000000 44 H 4.486996 5.985328 4.517065 0.000000 45 H 4.570328 7.192530 6.074530 1.771891 0.000000 46 H 3.459340 6.399573 6.078586 4.754843 4.398435 47 H 4.869860 6.892560 6.026781 4.904533 4.822014 48 H 3.534012 5.149530 4.580029 4.411709 4.737290 46 47 48 46 H 0.000000 47 H 1.775959 0.000000 48 H 1.774929 1.771311 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307389 0.0731467 0.0659723 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.6668638598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.042939 -0.016017 0.020842 Rot= 0.999999 0.000635 0.000462 -0.000820 Ang= 0.13 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1325 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2802 2683. Error on total polarization charges = 0.01027 SCF Done: E(RPBE1PBE) = -1793.75065000 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000993265 -0.000477210 -0.000510134 2 9 0.000042840 -0.000595946 -0.000208441 3 9 0.000831743 -0.000301744 -0.000450468 4 8 0.002723243 0.002505014 -0.003415145 5 7 0.002691819 0.000733646 0.001053032 6 7 -0.000428426 -0.001305575 0.001211672 7 7 0.000720799 0.001403885 -0.000622413 8 7 -0.001071752 -0.001093943 0.001277538 9 7 -0.000131041 -0.000193183 0.000191218 10 6 -0.002463961 -0.000133278 -0.001561254 11 6 -0.000034504 -0.000478658 0.000505754 12 6 -0.000347938 -0.000143451 -0.000441810 13 6 -0.000244818 0.000170562 0.000071420 14 6 0.000567374 -0.000008146 -0.000554654 15 6 -0.000252627 -0.000006346 -0.000107559 16 6 -0.002673818 0.001195685 0.000118493 17 6 0.000480830 0.000041831 -0.000209785 18 6 0.000185633 -0.000303935 0.000908816 19 6 0.000442390 0.000310900 -0.000295654 20 6 0.000189744 -0.000102332 -0.000019416 21 6 -0.000121173 0.000097285 -0.000289274 22 6 0.000422745 -0.000218975 0.000061115 23 6 -0.000568353 0.000020702 0.000117039 24 6 0.000346122 -0.000208232 0.000239278 25 6 -0.000462396 0.000283877 0.000106836 26 6 0.000004948 -0.000445963 0.000327114 27 6 -0.000095862 -0.000187941 0.000113622 28 6 -0.001248989 0.000454446 0.000864124 29 6 0.000477430 -0.000156053 -0.000317179 30 6 -0.000081678 -0.000019606 0.000110570 31 6 -0.000567934 0.000059177 0.000274451 32 1 -0.000222597 -0.000064527 -0.000092907 33 1 0.000315750 0.000266414 0.000056913 34 1 -0.000626545 -0.001442844 0.001883661 35 1 -0.000135314 0.000148152 -0.000148066 36 1 -0.000007787 0.000056848 -0.000113127 37 1 0.000023429 -0.000053444 -0.000020624 38 1 0.000001495 0.000001730 -0.000084784 39 1 -0.000101580 0.000027681 0.000036146 40 1 0.000088582 -0.000159639 0.000060106 41 1 0.000076523 -0.000075595 0.000037065 42 1 -0.000124703 0.000040528 0.000047181 43 1 0.000033718 0.000005228 -0.000051067 44 1 0.000376561 0.000311559 0.000000380 45 1 0.000180720 0.000086777 -0.000211557 46 1 -0.000068418 0.000002018 -0.000003821 47 1 -0.000096223 -0.000090684 -0.000015547 48 1 -0.000039269 0.000043305 0.000071139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415145 RMS 0.000742783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979572 RMS 0.000607933 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.14D-04 DEPred=-4.05D-04 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5893D-01 Trust test= 5.29D-01 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00257 0.00333 0.00500 0.00747 Eigenvalues --- 0.01089 0.01177 0.01286 0.01376 0.01488 Eigenvalues --- 0.01694 0.01709 0.01721 0.01727 0.01802 Eigenvalues --- 0.02008 0.02075 0.02081 0.02141 0.02149 Eigenvalues --- 0.02169 0.02182 0.02183 0.02187 0.02211 Eigenvalues --- 0.02213 0.02219 0.02226 0.02239 0.02242 Eigenvalues --- 0.02254 0.02265 0.02268 0.02279 0.02358 Eigenvalues --- 0.02472 0.02522 0.02557 0.04219 0.04403 Eigenvalues --- 0.04661 0.05169 0.05392 0.05585 0.05626 Eigenvalues --- 0.05837 0.06592 0.07231 0.09542 0.12725 Eigenvalues --- 0.15387 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16385 Eigenvalues --- 0.17268 0.17538 0.18724 0.21984 0.22103 Eigenvalues --- 0.22368 0.22857 0.23427 0.23525 0.23663 Eigenvalues --- 0.23819 0.24409 0.24526 0.24717 0.24990 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26070 0.27384 0.29168 0.29397 Eigenvalues --- 0.30635 0.31289 0.33242 0.34039 0.34400 Eigenvalues --- 0.34487 0.34512 0.34554 0.34573 0.34973 Eigenvalues --- 0.35333 0.35419 0.35432 0.35454 0.35483 Eigenvalues --- 0.35506 0.35657 0.35817 0.35853 0.35935 Eigenvalues --- 0.36155 0.38891 0.41012 0.41708 0.42456 Eigenvalues --- 0.42960 0.43173 0.44924 0.45503 0.45793 Eigenvalues --- 0.46739 0.46759 0.47003 0.47081 0.47615 Eigenvalues --- 0.47801 0.48129 0.48235 0.49091 0.51917 Eigenvalues --- 0.52475 0.53941 0.54470 0.56797 0.59228 Eigenvalues --- 0.62102 0.64095 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.34142799D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95716 0.04284 Iteration 1 RMS(Cart)= 0.06308233 RMS(Int)= 0.00070241 Iteration 2 RMS(Cart)= 0.00123724 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00101 0.00007 -0.00300 -0.00292 3.28020 R2 3.23745 0.00015 0.00011 -0.00136 -0.00125 3.23620 R3 2.55726 -0.00031 0.00014 -0.00224 -0.00210 2.55516 R4 2.53492 0.00099 -0.00025 0.00452 0.00426 2.53918 R5 2.64774 0.00076 -0.00023 0.00419 0.00396 2.65171 R6 1.84239 0.00240 -0.00012 0.00456 0.00444 1.84683 R7 2.55005 -0.00118 -0.00012 0.00023 0.00010 2.55015 R8 2.54169 0.00024 0.00023 -0.00276 -0.00253 2.53917 R9 2.72820 0.00071 -0.00026 0.00461 0.00436 2.73256 R10 2.49558 0.00001 -0.00003 0.00032 0.00030 2.49587 R11 2.56496 -0.00001 -0.00003 0.00044 0.00040 2.56536 R12 2.49675 -0.00079 -0.00032 0.00350 0.00318 2.49993 R13 2.46279 0.00128 -0.00006 0.00213 0.00208 2.46486 R14 2.60318 0.00034 -0.00004 0.00106 0.00101 2.60420 R15 2.19664 0.00010 -0.00005 0.00079 0.00073 2.19737 R16 2.04477 -0.00024 -0.00006 0.00031 0.00025 2.04502 R17 2.04322 -0.00013 0.00002 -0.00046 -0.00044 2.04279 R18 2.93421 0.00044 0.00002 0.00086 0.00087 2.93509 R19 2.06201 -0.00010 0.00008 -0.00128 -0.00120 2.06082 R20 2.06250 -0.00025 0.00004 -0.00104 -0.00100 2.06150 R21 2.95349 0.00211 0.00015 0.00332 0.00347 2.95696 R22 2.88106 -0.00114 -0.00010 -0.00122 -0.00132 2.87975 R23 2.89641 0.00008 0.00000 0.00017 0.00017 2.89658 R24 2.83927 0.00188 0.00003 0.00354 0.00357 2.84284 R25 2.06636 0.00022 0.00007 -0.00049 -0.00042 2.06594 R26 2.06444 -0.00006 -0.00003 0.00025 0.00023 2.06467 R27 2.06503 0.00013 0.00004 -0.00035 -0.00030 2.06472 R28 2.06525 -0.00006 -0.00001 -0.00003 -0.00004 2.06521 R29 2.59115 -0.00056 -0.00002 -0.00052 -0.00054 2.59061 R30 2.04226 -0.00010 -0.00003 0.00024 0.00020 2.04246 R31 2.77539 0.00023 0.00002 0.00012 0.00015 2.77553 R32 2.69966 0.00010 0.00010 -0.00122 -0.00112 2.69854 R33 2.65034 -0.00013 -0.00011 0.00123 0.00112 2.65146 R34 2.64962 -0.00018 -0.00013 0.00144 0.00131 2.65093 R35 2.61601 0.00026 0.00001 0.00015 0.00017 2.61618 R36 2.05062 -0.00005 0.00003 -0.00050 -0.00047 2.05015 R37 2.65018 -0.00035 -0.00011 0.00091 0.00080 2.65098 R38 2.04986 -0.00008 0.00000 -0.00022 -0.00022 2.04965 R39 2.64788 -0.00019 -0.00009 0.00090 0.00081 2.64869 R40 2.61776 0.00029 0.00003 0.00004 0.00007 2.61783 R41 2.05021 -0.00011 -0.00001 -0.00011 -0.00012 2.05009 R42 2.04898 -0.00005 0.00000 -0.00011 -0.00011 2.04887 R43 2.63702 -0.00039 -0.00006 0.00027 0.00021 2.63723 R44 2.63766 -0.00008 -0.00001 0.00002 0.00001 2.63767 R45 2.61986 -0.00026 0.00001 -0.00052 -0.00051 2.61935 R46 2.04618 0.00011 0.00001 0.00012 0.00012 2.04630 R47 2.61943 -0.00010 0.00001 -0.00027 -0.00026 2.61916 R48 2.62754 0.00023 0.00001 0.00016 0.00018 2.62772 R49 2.04895 -0.00005 -0.00001 0.00005 0.00004 2.04899 R50 2.61724 0.00006 -0.00003 0.00046 0.00044 2.61768 R51 2.04923 -0.00000 0.00001 -0.00013 -0.00012 2.04912 A1 1.56376 0.00076 -0.00003 0.00225 0.00222 1.56598 A2 1.85666 0.00005 0.00040 -0.00515 -0.00476 1.85190 A3 1.91092 0.00099 0.00013 0.00087 0.00100 1.91192 A4 2.10770 -0.00038 -0.00032 0.00334 0.00302 2.11072 A5 2.26349 -0.00061 0.00019 -0.00402 -0.00383 2.25966 A6 1.79290 -0.00180 -0.00037 -0.00007 -0.00044 1.79246 A7 1.78903 -0.00157 -0.00024 -0.00110 -0.00134 1.78770 A8 1.95811 0.00107 0.00016 0.00111 0.00126 1.95938 A9 2.00448 0.00203 0.00043 0.00017 0.00060 2.00508 A10 2.12483 -0.00107 -0.00021 -0.00040 -0.00061 2.12422 A11 2.15386 -0.00096 -0.00022 0.00021 -0.00001 2.15385 A12 1.92743 0.00036 0.00006 0.00013 0.00019 1.92763 A13 2.14419 0.00021 0.00007 0.00014 0.00021 2.14440 A14 2.21151 -0.00057 -0.00013 -0.00033 -0.00047 2.21104 A15 1.96201 0.00101 0.00016 0.00086 0.00103 1.96304 A16 1.90482 -0.00058 0.00016 -0.00353 -0.00337 1.90146 A17 1.85828 -0.00042 -0.00030 0.00097 0.00067 1.85895 A18 1.92742 0.00018 -0.00011 0.00437 0.00425 1.93167 A19 1.91447 -0.00042 -0.00005 -0.00163 -0.00167 1.91280 A20 1.89454 0.00019 0.00013 -0.00128 -0.00115 1.89339 A21 1.91944 -0.00080 0.00013 -0.00190 -0.00177 1.91767 A22 1.91751 0.00218 0.00034 0.00901 0.00935 1.92686 A23 1.87483 -0.00086 -0.00033 -0.00243 -0.00275 1.87208 A24 1.90737 -0.00014 0.00018 -0.00081 -0.00063 1.90674 A25 1.91236 0.00129 -0.00004 0.00171 0.00166 1.91402 A26 1.93219 -0.00168 -0.00030 -0.00561 -0.00590 1.92629 A27 1.94325 -0.00067 -0.00005 0.00254 0.00244 1.94568 A28 1.91772 0.00298 0.00048 0.01132 0.01179 1.92951 A29 1.89039 -0.00095 -0.00023 -0.00509 -0.00530 1.88509 A30 1.91297 -0.00111 -0.00004 0.00137 0.00126 1.91423 A31 1.90598 0.00056 -0.00002 -0.00456 -0.00459 1.90140 A32 1.89268 -0.00084 -0.00014 -0.00600 -0.00612 1.88656 A33 1.92245 0.00005 -0.00016 0.00237 0.00222 1.92466 A34 1.92663 0.00006 0.00017 -0.00210 -0.00193 1.92471 A35 1.93075 -0.00011 -0.00004 0.00011 0.00006 1.93081 A36 1.89759 -0.00004 0.00005 -0.00079 -0.00073 1.89686 A37 1.89582 0.00004 -0.00010 0.00153 0.00143 1.89725 A38 1.88977 -0.00000 0.00007 -0.00115 -0.00107 1.88869 A39 1.98358 -0.00124 -0.00007 -0.00208 -0.00218 1.98139 A40 2.13931 -0.00072 -0.00019 0.00036 0.00013 2.13945 A41 2.16024 0.00196 0.00025 0.00156 0.00178 2.16202 A42 1.92685 0.00021 0.00004 -0.00037 -0.00033 1.92652 A43 2.10845 -0.00018 0.00007 -0.00146 -0.00138 2.10707 A44 2.24763 -0.00003 -0.00012 0.00180 0.00168 2.24931 A45 1.99240 -0.00080 -0.00010 -0.00088 -0.00099 1.99141 A46 2.08684 0.00064 0.00004 0.00124 0.00128 2.08812 A47 2.20384 0.00015 0.00006 -0.00033 -0.00027 2.20357 A48 2.11552 -0.00018 0.00007 -0.00148 -0.00141 2.11412 A49 2.09184 0.00038 0.00002 0.00072 0.00074 2.09259 A50 2.07582 -0.00019 -0.00009 0.00076 0.00067 2.07648 A51 2.10801 0.00010 0.00005 -0.00046 -0.00040 2.10761 A52 2.09855 -0.00005 -0.00011 0.00138 0.00127 2.09982 A53 2.07648 -0.00005 0.00006 -0.00090 -0.00084 2.07563 A54 2.09009 0.00003 0.00010 -0.00130 -0.00120 2.08889 A55 2.09984 -0.00003 0.00012 -0.00169 -0.00157 2.09826 A56 2.09322 -0.00001 -0.00022 0.00300 0.00277 2.09599 A57 2.09332 0.00014 0.00008 -0.00065 -0.00057 2.09275 A58 2.09547 -0.00010 0.00014 -0.00211 -0.00197 2.09349 A59 2.09440 -0.00004 -0.00022 0.00276 0.00254 2.09694 A60 2.08984 0.00000 0.00016 -0.00218 -0.00202 2.08782 A61 2.09328 0.00000 -0.00022 0.00290 0.00269 2.09597 A62 2.10006 -0.00000 0.00005 -0.00072 -0.00067 2.09939 A63 2.10817 0.00010 -0.00001 0.00044 0.00043 2.10859 A64 2.08197 0.00011 -0.00013 0.00219 0.00207 2.08403 A65 2.09302 -0.00021 0.00014 -0.00264 -0.00250 2.09052 A66 2.10115 -0.00027 -0.00014 0.00122 0.00106 2.10222 A67 2.13980 -0.00007 0.00004 -0.00068 -0.00066 2.13914 A68 2.04209 0.00034 0.00009 -0.00036 -0.00028 2.04180 A69 2.09534 -0.00019 -0.00001 -0.00056 -0.00056 2.09477 A70 2.08595 0.00010 -0.00010 0.00167 0.00157 2.08752 A71 2.10190 0.00009 0.00011 -0.00111 -0.00101 2.10090 A72 2.07122 -0.00021 0.00010 -0.00187 -0.00177 2.06945 A73 2.07650 -0.00001 -0.00002 0.00028 0.00026 2.07677 A74 2.13546 0.00022 -0.00008 0.00159 0.00151 2.13697 A75 2.06347 -0.00012 0.00007 -0.00119 -0.00113 2.06234 A76 2.09898 0.00020 -0.00015 0.00263 0.00248 2.10146 A77 2.12074 -0.00007 0.00008 -0.00143 -0.00136 2.11938 A78 2.08216 -0.00004 -0.00001 0.00017 0.00016 2.08232 A79 2.12035 -0.00004 0.00009 -0.00143 -0.00134 2.11901 A80 2.08067 0.00008 -0.00007 0.00126 0.00118 2.08185 A81 2.08284 -0.00009 0.00008 -0.00129 -0.00123 2.08161 A82 2.05248 0.00031 -0.00001 0.00096 0.00094 2.05342 A83 2.14786 -0.00021 -0.00007 0.00037 0.00030 2.14816 A84 3.14599 -0.00043 -0.00027 -0.01252 -0.01279 3.13321 A85 3.13682 0.00036 0.00033 0.00935 0.00968 3.14651 D1 -0.00358 0.00023 0.00012 0.00884 0.00895 0.00537 D2 3.12714 -0.00019 -0.00037 -0.00625 -0.00660 3.12054 D3 0.00925 -0.00016 -0.00008 -0.00617 -0.00625 0.00300 D4 -3.10989 -0.00007 0.00011 -0.00512 -0.00502 -3.11491 D5 1.23294 0.00034 -0.00221 0.04512 0.04292 1.27586 D6 -0.86719 -0.00037 -0.00274 0.04163 0.03888 -0.82831 D7 -2.97013 0.00093 -0.00238 0.04468 0.04230 -2.92783 D8 0.00426 -0.00003 0.00004 -0.00197 -0.00193 0.00234 D9 3.10065 0.00004 0.00002 0.00191 0.00193 3.10259 D10 -0.00439 -0.00006 -0.00013 0.00091 0.00078 -0.00361 D11 -3.13674 0.00010 -0.00029 0.00713 0.00684 -3.12990 D12 -3.09550 -0.00015 -0.00008 -0.00369 -0.00376 -3.09926 D13 0.05533 0.00001 -0.00024 0.00254 0.00230 0.05763 D14 -1.58769 0.00033 -0.00043 0.01483 0.01440 -1.57329 D15 2.55084 -0.00017 -0.00051 0.01119 0.01068 2.56152 D16 0.50907 0.00012 -0.00059 0.01397 0.01337 0.52244 D17 1.49852 0.00046 -0.00047 0.01978 0.01931 1.51783 D18 -0.64614 -0.00004 -0.00055 0.01614 0.01559 -0.63055 D19 -2.68791 0.00026 -0.00063 0.01891 0.01829 -2.66962 D20 -0.00291 0.00011 0.00005 0.00247 0.00253 -0.00038 D21 3.13205 0.00001 0.00001 0.00020 0.00021 3.13226 D22 0.00040 -0.00013 -0.00013 -0.00196 -0.00209 -0.00169 D23 -3.13443 -0.00003 -0.00008 0.00035 0.00028 -3.13416 D24 0.00240 0.00011 0.00014 0.00056 0.00071 0.00311 D25 3.13431 -0.00006 0.00032 -0.00596 -0.00564 3.12868 D26 -0.00319 -0.00022 -0.00013 -0.00890 -0.00903 -0.01222 D27 -3.13376 0.00022 0.00038 0.00640 0.00678 -3.12699 D28 0.01069 0.00010 0.00007 0.00403 0.00410 0.01479 D29 3.13820 0.00010 -0.00005 0.00531 0.00527 -3.13972 D30 0.93400 -0.00112 -0.00263 0.00378 0.00115 0.93516 D31 3.04026 0.00097 -0.00201 0.01320 0.01118 3.05144 D32 -1.12301 -0.00037 -0.00229 0.00685 0.00456 -1.11845 D33 3.06591 -0.00104 -0.00239 0.00300 0.00061 3.06652 D34 -1.11102 0.00106 -0.00177 0.01241 0.01064 -1.10038 D35 1.00890 -0.00028 -0.00205 0.00606 0.00401 1.01291 D36 -1.12992 -0.00095 -0.00233 0.00310 0.00078 -1.12914 D37 0.97633 0.00115 -0.00171 0.01252 0.01081 0.98714 D38 3.09625 -0.00020 -0.00199 0.00617 0.00418 3.10043 D39 -1.05302 0.00037 0.00090 0.03310 0.03399 -1.01903 D40 1.06968 0.00056 0.00114 0.04423 0.04540 1.11508 D41 3.13429 0.00070 0.00111 0.04046 0.04157 -3.10733 D42 3.12274 0.00009 0.00040 0.03034 0.03073 -3.12972 D43 -1.03775 0.00028 0.00064 0.04148 0.04214 -0.99562 D44 1.02685 0.00041 0.00061 0.03770 0.03830 1.06516 D45 1.01486 -0.00036 0.00052 0.03228 0.03278 1.04765 D46 3.13756 -0.00017 0.00077 0.04342 0.04420 -3.10143 D47 -1.08102 -0.00004 0.00073 0.03964 0.04036 -1.04066 D48 -0.00331 0.00034 -0.00104 -0.03079 -0.03182 -0.03513 D49 -3.12587 0.00011 -0.00091 -0.04253 -0.04344 3.11388 D50 2.08134 -0.00041 -0.00110 -0.03353 -0.03462 2.04672 D51 -1.04122 -0.00064 -0.00097 -0.04527 -0.04624 -1.08746 D52 -2.09693 -0.00081 -0.00109 -0.03699 -0.03808 -2.13501 D53 1.06369 -0.00104 -0.00096 -0.04874 -0.04970 1.01399 D54 0.99943 0.00126 -0.00004 0.01266 0.01261 1.01204 D55 3.09515 0.00128 0.00003 0.01186 0.01189 3.10704 D56 -1.09672 0.00125 0.00021 0.00914 0.00935 -1.08738 D57 -1.12603 -0.00130 -0.00059 -0.00423 -0.00481 -1.13084 D58 0.96969 -0.00128 -0.00052 -0.00502 -0.00553 0.96416 D59 3.06101 -0.00131 -0.00034 -0.00774 -0.00808 3.05293 D60 3.08607 0.00004 -0.00038 0.00497 0.00460 3.09067 D61 -1.10139 0.00005 -0.00030 0.00418 0.00387 -1.09752 D62 0.98992 0.00002 -0.00013 0.00146 0.00133 0.99125 D63 2.38224 -0.00002 -0.00107 0.00690 0.00582 2.38805 D64 -0.77134 -0.00050 -0.00162 -0.00975 -0.01139 -0.78273 D65 -1.76026 0.00037 -0.00084 0.01838 0.01756 -1.74270 D66 1.36935 -0.00011 -0.00139 0.00173 0.00035 1.36970 D67 0.31904 -0.00009 -0.00098 0.01010 0.00913 0.32818 D68 -2.83453 -0.00057 -0.00153 -0.00655 -0.00808 -2.84260 D69 -0.01317 0.00008 0.00003 0.00268 0.00270 -0.01047 D70 -3.13956 0.00008 0.00015 0.00128 0.00143 -3.13814 D71 3.10369 -0.00002 -0.00018 0.00147 0.00128 3.10497 D72 -0.02271 -0.00002 -0.00005 0.00006 0.00001 -0.02270 D73 2.86459 -0.00002 -0.00005 -0.00059 -0.00064 2.86395 D74 -0.27856 -0.00003 -0.00014 0.00040 0.00026 -0.27830 D75 -0.29295 -0.00003 -0.00018 0.00086 0.00068 -0.29227 D76 2.84709 -0.00003 -0.00027 0.00185 0.00158 2.84867 D77 3.12828 0.00003 -0.00012 0.00259 0.00247 3.13075 D78 -0.03220 0.00003 -0.00027 0.00438 0.00410 -0.02809 D79 -0.01177 0.00004 -0.00003 0.00161 0.00157 -0.01020 D80 3.11094 0.00003 -0.00018 0.00339 0.00321 3.11415 D81 -3.13163 -0.00003 0.00013 -0.00262 -0.00248 -3.13411 D82 0.00186 -0.00006 0.00019 -0.00424 -0.00405 -0.00219 D83 0.00844 -0.00003 0.00005 -0.00165 -0.00160 0.00685 D84 -3.14125 -0.00006 0.00011 -0.00327 -0.00317 3.13876 D85 0.00679 -0.00001 -0.00002 0.00001 -0.00001 0.00678 D86 3.13900 -0.00002 -0.00006 0.00028 0.00022 3.13921 D87 -3.11615 -0.00000 0.00013 -0.00178 -0.00165 -3.11780 D88 0.01605 -0.00001 0.00009 -0.00151 -0.00142 0.01463 D89 3.14024 -0.00004 0.00006 -0.00189 -0.00184 3.13841 D90 0.00164 -0.00002 0.00006 -0.00161 -0.00155 0.00009 D91 0.00800 -0.00003 0.00010 -0.00214 -0.00204 0.00596 D92 -3.13060 -0.00001 0.00010 -0.00186 -0.00175 -3.13236 D93 3.13967 0.00004 -0.00004 0.00185 0.00181 3.14148 D94 0.00200 0.00004 -0.00011 0.00264 0.00252 0.00452 D95 -0.00491 0.00003 -0.00005 0.00157 0.00152 -0.00339 D96 3.14060 0.00002 -0.00012 0.00236 0.00224 -3.14035 D97 -0.00020 -0.00000 -0.00001 0.00007 0.00006 -0.00014 D98 -3.13364 0.00003 -0.00007 0.00168 0.00162 -3.13202 D99 3.13746 0.00000 0.00006 -0.00071 -0.00065 3.13681 D100 0.00402 0.00003 0.00001 0.00090 0.00090 0.00493 D101 -3.12497 -0.00003 0.00011 -0.00401 -0.00390 -3.12887 D102 0.01601 -0.00011 -0.00020 -0.00239 -0.00259 0.01342 D103 -0.00137 0.00018 -0.00001 0.00710 0.00708 0.00571 D104 3.13961 0.00011 -0.00032 0.00871 0.00839 -3.13518 D105 -0.01221 -0.00022 -0.00019 -0.00182 -0.00202 -0.01422 D106 3.12354 0.00007 -0.00011 0.00539 0.00527 3.12881 D107 -3.13538 -0.00043 -0.00006 -0.01321 -0.01327 3.13454 D108 0.00037 -0.00014 0.00002 -0.00600 -0.00598 -0.00561 D109 -3.14132 -0.00008 0.00004 -0.00324 -0.00320 3.13866 D110 0.00138 -0.00010 0.00000 -0.00354 -0.00354 -0.00216 D111 0.00089 0.00000 0.00035 -0.00487 -0.00452 -0.00363 D112 -3.13960 -0.00002 0.00031 -0.00517 -0.00486 3.13873 D113 -3.14077 -0.00006 -0.00004 -0.00189 -0.00193 3.14049 D114 0.00000 0.00002 -0.00007 0.00161 0.00154 0.00155 D115 -0.00029 -0.00004 0.00000 -0.00159 -0.00158 -0.00187 D116 3.14048 0.00005 -0.00003 0.00192 0.00189 -3.14082 D117 -0.00073 0.00008 0.00000 0.00282 0.00282 0.00209 D118 3.14149 0.00014 0.00003 0.00430 0.00433 -3.13737 D119 -3.14149 -0.00000 0.00004 -0.00073 -0.00069 3.14100 D120 0.00073 0.00005 0.00006 0.00075 0.00081 0.00154 D121 3.13653 0.00029 0.00006 0.00813 0.00820 -3.13845 D122 0.00070 0.00001 -0.00001 0.00104 0.00103 0.00172 D123 -0.00567 0.00024 0.00004 0.00668 0.00672 0.00105 D124 -3.14151 -0.00004 -0.00004 -0.00041 -0.00045 3.14123 Item Value Threshold Converged? Maximum Force 0.002980 0.000002 NO RMS Force 0.000608 0.000001 NO Maximum Displacement 0.276072 0.000006 NO RMS Displacement 0.062890 0.000004 NO Predicted change in Energy=-2.763900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971391 7.918206 6.647319 2 9 0 -2.028261 10.774135 2.848178 3 9 0 2.344981 9.501488 -0.086737 4 8 0 1.100874 8.378193 4.407810 5 7 0 1.158448 11.139321 5.099016 6 7 0 2.185503 10.845030 5.923423 7 7 0 2.742368 12.549983 4.552602 8 7 0 -0.482362 7.370754 6.483518 9 7 0 3.734337 4.313986 12.055025 10 6 0 3.109326 11.715573 5.558580 11 6 0 1.508095 12.153191 4.289533 12 6 0 -0.066377 10.371524 5.134044 13 6 0 -0.036721 9.161634 4.160566 14 6 0 -1.336542 8.312156 4.353733 15 6 0 -1.352411 7.091730 3.426479 16 6 0 -1.466637 7.863564 5.783753 17 6 0 -2.199063 7.244186 8.019156 18 6 0 -0.871665 7.021799 7.758581 19 6 0 2.959104 4.777126 11.322484 20 6 0 0.112227 6.451232 8.687901 21 6 0 -0.142100 6.390708 10.066423 22 6 0 0.785433 5.839631 10.933961 23 6 0 1.997351 5.342994 10.431401 24 6 0 2.267659 5.404643 9.057470 25 6 0 1.329829 5.954851 8.199103 26 6 0 0.061761 9.661334 2.724299 27 6 0 1.173067 9.347107 1.940814 28 6 0 1.260557 9.818892 0.640415 29 6 0 0.273166 10.604117 0.066410 30 6 0 -0.842207 10.921075 0.833903 31 6 0 -0.927577 10.448886 2.133355 32 1 0 4.077263 11.753551 6.041038 33 1 0 0.839916 12.569683 3.548843 34 1 0 0.929712 7.909191 5.247965 35 1 0 -2.194018 8.948075 4.118065 36 1 0 -2.758624 7.031539 8.919076 37 1 0 -1.065613 6.791332 10.470923 38 1 0 0.580793 5.799283 11.998343 39 1 0 3.204679 5.019258 8.669657 40 1 0 1.532547 5.995698 7.134789 41 1 0 1.963355 8.733512 2.354967 42 1 0 0.375260 10.954829 -0.954491 43 1 0 -1.647716 11.528446 0.436333 44 1 0 -0.904126 11.030617 4.903728 45 1 0 -0.179025 10.014105 6.158554 46 1 0 -0.475050 6.466553 3.608445 47 1 0 -2.250280 6.494413 3.602066 48 1 0 -1.349205 7.403878 2.379147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845544 0.000000 3 F 8.724568 5.418357 0.000000 4 O 4.670154 4.238452 4.796931 0.000000 5 N 5.461538 3.918513 5.566182 2.846912 0.000000 6 N 5.973599 5.217084 6.160565 3.091729 1.349480 7 N 7.647760 5.368202 5.565492 4.485454 2.190282 8 N 2.553782 5.214260 7.463387 2.798238 4.337189 9 N 9.338120 12.637527 13.276402 9.051673 10.080003 10 C 7.251239 5.884504 6.111955 4.061558 2.085471 11 C 6.600004 4.060186 5.184944 3.798740 1.343669 12 C 4.092418 3.039123 5.816198 2.421417 1.446007 13 C 4.042566 2.879019 4.881351 1.403222 2.494066 14 C 2.844023 2.967577 5.889473 2.438911 3.843604 15 C 3.698374 3.788313 5.640951 2.938811 5.048247 16 C 1.735805 4.171864 7.188454 2.958069 4.253296 17 C 1.712522 6.263284 9.562910 5.021691 5.913728 18 C 2.539154 6.287273 8.834290 4.118055 5.305529 19 C 8.178896 11.517456 12.363942 8.014575 9.080278 20 C 3.978026 7.574401 9.554241 4.796851 5.996070 21 C 4.693444 8.653040 10.906382 6.124947 6.993989 22 C 6.067084 9.881604 11.717387 7.009596 7.891289 23 C 6.755693 10.159139 11.315703 6.804392 7.920574 24 C 6.290825 9.265078 10.020311 5.641163 7.055937 25 C 4.976274 7.945733 9.069967 4.505431 6.043066 26 C 5.256290 2.371046 3.624992 2.358054 3.004404 27 C 6.431911 3.620527 2.346950 2.651429 3.631320 28 C 7.589788 4.074681 1.343678 4.036630 4.651138 29 C 7.813426 3.614374 2.351948 4.948494 5.137829 30 C 6.880876 2.342139 3.608458 4.797356 4.716083 31 C 5.563936 1.352133 4.066449 3.684499 3.690981 32 H 8.047420 6.959241 6.754422 4.787417 3.127965 33 H 6.764825 3.455627 4.989638 4.286550 2.133175 34 H 4.144500 4.766182 5.744339 0.977302 3.241643 35 H 2.839378 2.230378 6.212015 3.356342 4.123452 36 H 2.447923 7.169118 10.641996 6.087751 6.841797 37 H 4.418347 8.654228 11.421089 6.631224 7.260086 38 H 6.763233 10.736938 12.761968 8.033521 8.743593 39 H 7.116010 9.715549 9.874406 5.819946 7.375074 40 H 4.921293 7.340834 8.068522 3.646784 5.544473 41 H 6.590958 4.510032 2.587922 2.254837 3.737057 42 H 8.843566 4.502205 2.597113 5.993317 6.106747 43 H 7.304949 2.555541 4.508191 5.766409 5.455876 44 H 4.123202 2.356852 6.148144 3.361743 2.074649 45 H 3.525478 3.867287 6.755519 2.716515 2.043910 46 H 4.192108 4.641738 5.551375 2.603246 5.169611 47 H 3.438132 4.351283 6.615602 3.927860 5.952769 48 H 4.594923 3.469833 4.911981 3.326809 5.257333 6 7 8 9 10 6 N 0.000000 7 N 2.257458 0.000000 8 N 4.416085 6.399355 0.000000 9 N 9.091202 11.184901 7.626668 0.000000 10 C 1.320759 1.357531 5.712547 9.868025 0.000000 11 C 2.199946 1.322905 5.625584 11.256649 2.089481 12 C 2.432754 3.601778 3.316436 9.951843 3.474448 13 C 3.298449 4.399765 2.966809 10.002152 4.286568 14 C 4.613479 5.885256 2.480292 10.050327 5.727185 15 C 5.730518 6.915772 3.190662 10.394357 6.769999 16 C 4.716649 6.418254 1.304350 8.886984 5.985659 17 C 6.048355 8.036555 2.306787 7.751100 7.363880 18 C 5.227923 7.341686 1.378083 6.856160 6.536039 19 C 8.158908 10.309975 6.479675 1.162799 9.021486 20 C 5.589837 7.823881 2.461374 5.387488 6.818251 21 C 6.513307 8.755515 3.730077 4.826393 7.697181 22 C 7.219398 9.464680 4.874227 3.504342 8.295896 23 C 7.115453 9.330382 5.083952 2.590778 8.098805 24 C 6.279077 8.460205 4.248934 3.510842 7.264879 25 C 5.461204 7.667334 2.869155 4.831379 6.582165 26 C 4.018185 4.344264 4.435601 11.364171 4.641196 27 C 4.373783 4.420696 5.223273 11.584026 4.737822 28 C 5.460647 4.995981 6.570617 12.911890 5.586027 29 C 6.166010 5.478071 7.225284 13.973987 6.280372 30 C 5.922502 5.415833 6.682246 13.802607 6.210348 31 C 4.920652 4.871946 5.347619 12.562244 5.443643 32 H 2.101903 2.152137 6.339943 9.572500 1.082178 33 H 3.228570 2.151103 6.114704 12.202022 3.149408 34 H 3.263803 5.030527 1.952040 8.193136 4.397243 35 H 5.102741 6.126211 3.318595 10.936887 6.153014 36 H 6.925391 8.931978 3.350877 7.705700 8.225931 37 H 6.905214 9.093366 4.071279 5.629044 8.112298 38 H 8.058493 10.280245 5.832077 3.486281 9.103105 39 H 6.520747 8.595097 4.889071 3.498380 7.384343 40 H 5.040811 7.147727 2.524835 5.646659 6.139026 41 H 4.152317 4.472350 4.988344 10.805540 4.524277 42 H 7.112998 6.202885 8.300909 14.987718 7.104502 43 H 6.728208 6.104101 7.430538 14.697242 6.992988 44 H 3.258839 3.965940 4.008519 10.852166 4.123808 45 H 2.517284 4.188591 2.680470 9.087030 3.750762 46 H 5.622164 6.946317 3.013914 9.679731 6.648533 47 H 6.632702 7.905693 3.492316 10.584064 7.733941 48 H 6.074339 6.924397 4.195042 11.358365 6.969794 11 12 13 14 15 11 C 0.000000 12 C 2.523191 0.000000 13 C 3.369347 1.553181 0.000000 14 C 4.780129 2.542283 1.564756 0.000000 15 C 5.877563 3.914935 2.560162 1.532805 0.000000 16 C 5.429791 2.944948 2.522772 1.504366 2.483045 17 C 7.193847 4.759461 4.820897 3.914056 4.672552 18 C 6.635415 4.330975 4.268693 3.670712 4.359256 19 C 10.294375 8.873986 8.915826 8.916978 9.289427 20 C 7.335287 5.294383 5.278752 4.934266 5.498905 21 C 8.324771 6.338848 6.524437 6.144386 6.785657 22 C 9.194113 7.409634 7.588842 7.342722 7.905720 23 C 9.183719 7.589933 7.618584 7.541141 7.959140 24 C 8.297774 6.746177 6.588233 6.600685 6.903566 25 C 7.330480 5.554366 5.334857 5.239589 5.591498 26 C 3.278900 2.515483 1.523897 2.535860 3.015926 27 C 3.674620 3.575244 2.534815 3.632002 3.697563 28 C 4.338927 4.717929 3.808725 4.775344 4.693311 29 C 4.664702 5.084319 4.351885 5.121072 5.125371 30 C 4.356996 4.403990 3.848523 4.409085 4.652488 31 C 3.672364 3.122784 2.561294 3.108528 3.622589 32 H 3.134981 4.461209 5.213355 6.633211 7.619046 33 H 1.080995 2.857644 3.571764 4.848851 5.901631 34 H 4.389152 2.658620 1.919647 2.469401 3.032184 35 H 4.899776 2.754138 2.168258 1.093250 2.152350 36 H 8.115964 5.721028 5.881281 4.950217 5.670068 37 H 8.578059 6.503732 6.818912 6.309226 7.056677 38 H 10.032836 8.273018 8.550876 8.272290 8.881698 39 H 8.541480 7.200495 6.928049 7.077646 7.249354 40 H 6.783126 5.070246 4.618631 4.618649 4.824503 41 H 3.955251 3.811320 2.728329 3.880970 3.851998 42 H 5.497197 6.132336 5.435907 6.171809 6.091083 43 H 5.019621 5.089950 4.697554 5.078127 5.358416 44 H 2.730608 1.090538 2.190383 2.807047 4.230610 45 H 3.303832 1.090899 2.176905 2.737491 4.169095 46 H 6.060907 4.212276 2.785755 2.168841 1.092575 47 H 6.827867 4.706207 3.510817 2.168896 1.092605 48 H 5.862569 4.247592 2.825912 2.173504 1.092864 16 17 18 19 20 16 C 0.000000 17 C 2.432510 0.000000 18 C 2.227668 1.370891 0.000000 19 C 7.732452 6.603412 5.693395 0.000000 20 C 3.594658 2.533389 1.468749 4.224733 0.000000 21 C 4.718576 3.025033 2.501334 3.714674 1.403092 22 C 5.974342 4.401827 3.771807 2.450452 2.423231 23 C 6.320847 5.200322 4.265396 1.428008 2.796726 24 C 5.541523 4.941015 3.762667 2.449931 2.424421 25 C 4.159005 3.761363 2.485762 3.714442 1.402809 26 C 3.863707 6.244152 5.760419 10.304313 6.772876 27 C 4.892557 7.262216 6.590478 10.587274 7.418534 28 C 6.141239 8.546573 7.939672 11.933611 8.798967 29 C 6.574614 8.980380 8.562309 12.956360 9.570917 30 C 5.851436 8.184646 7.947099 12.736106 9.087119 31 C 4.505539 6.821249 6.587201 11.476726 7.747548 32 H 6.777390 7.977443 7.059130 8.821250 7.130357 33 H 5.697593 7.588150 7.171501 11.209121 8.023397 34 H 2.455939 4.232135 3.214905 7.129379 3.824537 35 H 2.116545 4.256968 4.325796 9.790563 5.695295 36 H 3.491668 1.080824 2.215278 6.599330 2.938023 37 H 4.824942 2.738786 2.729017 4.580451 2.163826 38 H 6.861076 5.064512 4.645402 2.675436 3.406409 39 H 6.183827 5.879957 4.632150 2.675150 3.407953 40 H 3.782767 4.033081 2.687421 4.588766 2.153364 41 H 4.927294 7.185183 6.337692 9.851947 6.981513 42 H 7.638877 10.046012 9.640600 13.984433 10.645529 43 H 6.485295 8.726859 8.632927 13.612912 9.847023 44 H 3.334830 5.071471 4.921571 9.758644 6.026915 45 H 2.534413 3.900621 3.463197 7.996247 4.379097 46 H 2.768907 4.799095 4.205857 8.611270 5.113316 47 H 2.692290 4.480566 4.410820 9.470565 5.607942 48 H 3.437506 5.705915 5.414088 10.268624 6.545510 21 22 23 24 25 21 C 0.000000 22 C 1.384422 0.000000 23 C 2.410013 1.402840 0.000000 24 C 2.792355 2.430520 1.401625 0.000000 25 C 2.417319 2.790895 2.408964 1.385297 0.000000 26 C 8.040232 9.084474 9.044003 7.943202 6.731975 27 C 8.746169 9.660711 9.423504 8.209016 7.120263 28 C 10.127661 11.046147 10.790734 9.557545 8.489368 29 C 10.859351 11.877138 11.750968 10.575995 9.427242 30 C 10.307948 11.422848 11.458187 10.379275 9.144796 31 C 8.945353 10.081185 10.172654 9.143155 7.879437 32 H 7.922552 8.351724 8.043417 7.258248 6.769827 33 H 9.034541 9.991824 10.046606 9.149930 8.100675 34 H 5.164504 6.052639 5.881600 4.751335 3.562128 35 H 6.792161 8.062009 8.391805 7.540570 6.166989 36 H 2.928014 4.247440 5.268548 5.284833 4.288714 37 H 1.084895 2.132255 3.388361 3.877043 3.405733 38 H 2.145851 1.084627 2.161052 3.413209 3.875498 39 H 3.877210 3.413625 2.160136 1.084863 2.147514 40 H 3.399257 3.875080 3.392597 2.141597 1.084217 41 H 8.329959 9.130235 8.759312 7.489827 6.502018 42 H 11.939824 12.948698 12.796969 11.602806 10.473742 43 H 11.018251 12.185361 12.306409 11.276308 10.009562 44 H 6.983040 8.134166 8.445282 7.678892 6.450849 45 H 5.329334 6.415678 6.694259 5.969683 4.787278 46 H 6.467000 7.459560 7.343560 6.192090 4.959190 47 H 6.800227 7.962473 8.124527 7.166645 5.851585 48 H 7.847154 8.954797 8.960216 7.853576 6.568774 26 27 28 29 30 26 C 0.000000 27 C 1.395561 0.000000 28 C 2.409255 1.386100 0.000000 29 C 2.828057 2.429668 1.386001 0.000000 30 C 2.444934 2.786388 2.381987 1.390527 0.000000 31 C 1.395794 2.379852 2.722810 2.395442 1.385217 32 H 5.612698 5.571100 6.390890 7.175551 7.211689 33 H 3.121521 3.616870 4.025263 4.038811 3.594210 34 H 3.192528 3.614425 4.998593 5.877260 5.629839 35 H 2.745880 4.029505 4.978600 5.024478 4.062738 36 H 7.296961 8.337636 9.615580 10.016224 9.174484 37 H 8.337750 9.181854 10.545904 11.161700 10.486985 38 H 10.059460 10.681373 12.067389 12.866705 12.365372 39 H 8.171541 8.254396 9.554309 10.667721 10.611681 40 H 5.920517 6.191812 7.541067 8.531444 8.342659 41 H 2.147864 1.082855 2.147479 3.404907 3.869140 42 H 3.912149 3.406473 2.148913 1.084279 2.163728 43 H 3.412214 3.870210 3.379685 2.163566 1.084346 44 H 2.749142 3.990965 4.932542 4.996756 4.071770 45 H 3.460713 4.479104 5.706169 6.137329 5.441904 46 H 3.358051 3.714145 4.802053 5.497751 5.260765 47 H 4.018134 4.755726 5.670054 5.979825 5.407470 48 H 2.684412 3.214053 3.958073 4.268767 3.874984 31 32 33 34 35 31 C 0.000000 32 H 6.482327 0.000000 33 H 3.102486 4.166236 0.000000 34 H 4.427230 5.031416 4.961378 0.000000 35 H 2.792021 7.134247 4.758657 3.480466 0.000000 36 H 7.815177 8.792602 8.512340 5.277419 5.200153 37 H 9.105592 8.408131 9.216050 5.701774 6.803209 38 H 11.009631 9.119655 10.830491 7.081036 8.928228 39 H 9.448791 7.281603 9.424636 5.023461 8.080750 40 H 7.134244 6.389424 7.520374 2.754082 5.630669 41 H 3.368843 5.213095 4.171770 3.180780 4.520873 42 H 3.389418 7.954886 4.806628 6.932084 6.029849 43 H 2.136336 8.014910 4.118277 6.549347 4.529007 44 H 2.830888 5.160460 2.691862 3.636587 2.572561 45 H 4.117231 4.599508 3.792072 2.547378 3.059447 46 H 4.270790 7.388735 6.243467 2.596649 3.061456 47 H 4.420918 8.581662 6.816235 3.850056 2.507963 48 H 3.083871 7.859750 5.731142 3.698503 2.474286 36 37 38 39 40 36 H 0.000000 37 H 2.309159 0.000000 38 H 4.706596 2.455163 0.000000 39 H 6.298608 4.961875 4.309683 0.000000 40 H 4.761385 4.302704 4.959695 2.470887 0.000000 41 H 8.263251 8.877807 10.174276 7.430469 5.525208 42 H 11.077037 12.245445 13.942662 11.655936 9.558700 43 H 9.665051 11.111800 13.094642 11.562996 9.251739 44 H 5.962785 6.999377 8.938983 8.197618 6.022077 45 H 4.813575 5.456082 7.241905 6.534798 4.475501 46 H 5.808332 6.895495 8.482361 6.422689 4.085003 47 H 5.368194 6.976589 8.887950 7.590332 5.199868 48 H 6.700430 8.119882 9.941256 8.123718 5.736166 41 42 43 44 45 41 H 0.000000 42 H 4.290549 0.000000 43 H 4.953044 2.521083 0.000000 44 H 4.471613 5.996775 4.556136 0.000000 45 H 4.549394 7.196361 6.098696 1.770214 0.000000 46 H 3.557545 6.456627 6.087709 4.763669 4.379020 47 H 4.931890 6.895723 5.977160 4.907505 4.818087 48 H 3.569533 5.166835 4.568993 4.441267 4.739887 46 47 48 46 H 0.000000 47 H 1.775460 0.000000 48 H 1.775922 1.770478 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2330878 0.0726332 0.0652087 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.2632673327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.021048 0.004705 -0.005608 Rot= 1.000000 -0.000049 0.000547 -0.000381 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3249 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2208 1162. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75057185 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000129891 0.000645746 -0.000239181 2 9 -0.000065333 0.001121880 0.000176071 3 9 -0.000598234 0.000133348 0.000301143 4 8 -0.001077777 -0.000972102 0.001690487 5 7 0.001191647 -0.000374780 0.001208663 6 7 -0.000394179 -0.001573784 0.001008994 7 7 -0.000627035 0.000597475 -0.000785472 8 7 0.000109298 0.000032172 -0.001058211 9 7 -0.000215791 0.000383921 -0.000707841 10 6 -0.002700098 0.000195129 -0.001408452 11 6 0.001724748 0.000849555 0.000485389 12 6 0.001429973 0.000081499 -0.000403655 13 6 -0.001029348 0.000016433 0.000060119 14 6 0.000246105 0.000018595 0.000600423 15 6 0.000159806 0.000026466 0.000189185 16 6 -0.000059716 -0.000813406 0.000141243 17 6 -0.000078107 -0.000153032 -0.000207489 18 6 0.000688151 -0.000140589 -0.000264560 19 6 0.000310520 -0.000706083 0.001409094 20 6 0.000411354 -0.000098654 0.000049700 21 6 0.000387385 -0.000223748 -0.000763758 22 6 0.000538039 -0.000147652 -0.000620650 23 6 0.000128831 0.000138921 -0.000269776 24 6 -0.000697010 0.000189216 0.000619943 25 6 -0.000757373 0.000255294 0.000202654 26 6 -0.000273663 -0.001021284 -0.000479431 27 6 -0.000012150 0.000109977 0.000342443 28 6 0.000414535 0.000048388 -0.000184986 29 6 0.000283081 -0.000175692 -0.000122704 30 6 0.000013798 -0.000082286 0.000197120 31 6 0.000057398 -0.000003960 -0.000143076 32 1 -0.000285691 -0.000058124 -0.000149850 33 1 0.000253530 0.000140820 -0.000313158 34 1 0.000559205 0.001175002 -0.000175716 35 1 0.000213985 -0.000101327 0.000134616 36 1 0.000091630 -0.000018662 -0.000145687 37 1 -0.000102890 0.000132720 -0.000091719 38 1 0.000293675 -0.000110284 0.000021986 39 1 -0.000021797 0.000022160 0.000266700 40 1 -0.000175808 0.000157303 -0.000005972 41 1 0.000025948 0.000021378 0.000067988 42 1 0.000068269 -0.000037621 0.000096890 43 1 -0.000070649 -0.000001461 0.000059579 44 1 -0.000404974 0.000426446 -0.000655190 45 1 0.000252741 0.000021144 0.000035680 46 1 -0.000124798 -0.000011068 -0.000182065 47 1 -0.000155533 -0.000177101 -0.000008115 48 1 0.000204196 0.000061710 0.000020607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700098 RMS 0.000569044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480547 RMS 0.000534453 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= 7.81D-05 DEPred=-2.76D-04 R=-2.83D-01 Trust test=-2.83D-01 RLast= 1.85D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00210 0.00302 0.00333 0.00592 0.00788 Eigenvalues --- 0.01076 0.01177 0.01270 0.01464 0.01548 Eigenvalues --- 0.01696 0.01719 0.01720 0.01802 0.01838 Eigenvalues --- 0.02017 0.02073 0.02081 0.02141 0.02148 Eigenvalues --- 0.02179 0.02182 0.02183 0.02189 0.02209 Eigenvalues --- 0.02213 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02263 0.02268 0.02278 0.02353 0.02463 Eigenvalues --- 0.02485 0.02530 0.02563 0.04202 0.04460 Eigenvalues --- 0.04825 0.05383 0.05458 0.05561 0.05632 Eigenvalues --- 0.05841 0.06615 0.07240 0.09544 0.12589 Eigenvalues --- 0.14908 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16057 0.16456 Eigenvalues --- 0.17465 0.17662 0.19530 0.21948 0.22095 Eigenvalues --- 0.22304 0.22682 0.23319 0.23513 0.23694 Eigenvalues --- 0.23727 0.24373 0.24623 0.24865 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26020 0.27345 0.28286 0.29166 0.29349 Eigenvalues --- 0.30551 0.31541 0.33464 0.34112 0.34432 Eigenvalues --- 0.34487 0.34529 0.34565 0.34692 0.35247 Eigenvalues --- 0.35331 0.35419 0.35436 0.35454 0.35484 Eigenvalues --- 0.35505 0.35661 0.35829 0.35853 0.35938 Eigenvalues --- 0.36158 0.38654 0.41049 0.41701 0.42466 Eigenvalues --- 0.42947 0.43118 0.44548 0.45511 0.46038 Eigenvalues --- 0.46742 0.46776 0.47005 0.47042 0.47618 Eigenvalues --- 0.47810 0.48136 0.48323 0.49216 0.51874 Eigenvalues --- 0.52307 0.53915 0.54451 0.56531 0.59540 Eigenvalues --- 0.62580 0.64162 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.76438711D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37552 0.34087 0.28361 Iteration 1 RMS(Cart)= 0.10969629 RMS(Int)= 0.00111254 Iteration 2 RMS(Cart)= 0.00340268 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28020 -0.00044 0.00230 -0.00530 -0.00300 3.27720 R2 3.23620 0.00039 0.00154 -0.00233 -0.00080 3.23540 R3 2.55516 0.00042 0.00223 -0.00394 -0.00171 2.55345 R4 2.53918 -0.00068 -0.00433 0.00787 0.00354 2.54272 R5 2.65171 -0.00027 -0.00400 0.00748 0.00347 2.65518 R6 1.84683 -0.00081 -0.00354 0.00668 0.00314 1.84997 R7 2.55015 -0.00142 -0.00088 0.00035 -0.00053 2.54962 R8 2.53917 0.00112 0.00309 -0.00486 -0.00177 2.53740 R9 2.73256 -0.00083 -0.00441 0.00767 0.00325 2.73581 R10 2.49587 -0.00007 -0.00035 0.00059 0.00024 2.49611 R11 2.56536 -0.00015 -0.00047 0.00071 0.00024 2.56560 R12 2.49993 -0.00227 -0.00412 0.00605 0.00193 2.50186 R13 2.46486 -0.00058 -0.00168 0.00308 0.00140 2.46626 R14 2.60420 -0.00058 -0.00092 0.00135 0.00043 2.60463 R15 2.19737 -0.00074 -0.00082 0.00131 0.00049 2.19786 R16 2.04502 -0.00032 -0.00053 0.00053 -0.00000 2.04502 R17 2.04279 0.00011 0.00038 -0.00064 -0.00026 2.04252 R18 2.93509 -0.00038 -0.00044 0.00053 0.00009 2.93517 R19 2.06082 0.00071 0.00129 -0.00164 -0.00035 2.06047 R20 2.06150 0.00000 0.00090 -0.00179 -0.00089 2.06061 R21 2.95696 -0.00082 -0.00120 0.00224 0.00105 2.95801 R22 2.87975 -0.00027 0.00018 -0.00126 -0.00108 2.87867 R23 2.89658 0.00007 -0.00010 0.00032 0.00022 2.89680 R24 2.84284 -0.00151 -0.00206 0.00289 0.00083 2.84367 R25 2.06594 -0.00026 0.00071 -0.00152 -0.00081 2.06514 R26 2.06467 -0.00012 -0.00032 0.00043 0.00011 2.06478 R27 2.06472 0.00022 0.00048 -0.00058 -0.00010 2.06462 R28 2.06521 -0.00000 -0.00002 0.00000 -0.00001 2.06520 R29 2.59061 0.00045 0.00020 -0.00019 0.00000 2.59061 R30 2.04246 -0.00017 -0.00034 0.00041 0.00007 2.04253 R31 2.77553 0.00014 0.00006 0.00014 0.00020 2.77573 R32 2.69854 0.00063 0.00138 -0.00194 -0.00056 2.69799 R33 2.65146 -0.00066 -0.00140 0.00200 0.00060 2.65206 R34 2.65093 -0.00103 -0.00165 0.00214 0.00049 2.65141 R35 2.61618 0.00035 -0.00001 0.00038 0.00037 2.61655 R36 2.05015 0.00010 0.00049 -0.00083 -0.00033 2.04982 R37 2.65098 -0.00090 -0.00121 0.00135 0.00015 2.65113 R38 2.04965 -0.00003 0.00017 -0.00038 -0.00021 2.04944 R39 2.64869 -0.00057 -0.00109 0.00148 0.00039 2.64907 R40 2.61783 0.00042 0.00014 0.00018 0.00031 2.61815 R41 2.05009 -0.00012 0.00003 -0.00023 -0.00020 2.04989 R42 2.04887 -0.00002 0.00007 -0.00018 -0.00011 2.04877 R43 2.63723 -0.00033 -0.00055 0.00061 0.00006 2.63729 R44 2.63767 0.00048 -0.00008 0.00054 0.00046 2.63813 R45 2.61935 -0.00022 0.00039 -0.00100 -0.00062 2.61873 R46 2.04630 0.00003 -0.00003 0.00014 0.00011 2.04641 R47 2.61916 -0.00033 0.00023 -0.00075 -0.00052 2.61864 R48 2.62772 0.00018 -0.00002 0.00026 0.00024 2.62796 R49 2.04899 -0.00010 -0.00009 0.00004 -0.00005 2.04894 R50 2.61768 -0.00014 -0.00045 0.00077 0.00032 2.61800 R51 2.04912 0.00003 0.00013 -0.00022 -0.00008 2.04903 A1 1.56598 -0.00084 -0.00158 0.00213 0.00056 1.56654 A2 1.85190 -0.00002 0.00561 -0.01042 -0.00481 1.84709 A3 1.91192 0.00093 0.00021 0.00174 0.00195 1.91386 A4 2.11072 -0.00053 -0.00397 0.00632 0.00234 2.11306 A5 2.25966 -0.00040 0.00364 -0.00777 -0.00413 2.25553 A6 1.79246 -0.00207 -0.00220 -0.00032 -0.00251 1.78994 A7 1.78770 -0.00125 -0.00077 -0.00185 -0.00262 1.78508 A8 1.95938 -0.00020 0.00026 -0.00020 0.00007 1.95945 A9 2.00508 0.00213 0.00245 0.00036 0.00281 2.00789 A10 2.12422 -0.00109 -0.00100 -0.00073 -0.00173 2.12249 A11 2.15385 -0.00103 -0.00144 0.00035 -0.00108 2.15277 A12 1.92763 0.00026 0.00030 0.00007 0.00037 1.92800 A13 2.14440 0.00023 0.00035 0.00028 0.00063 2.14503 A14 2.21104 -0.00049 -0.00060 -0.00048 -0.00107 2.20997 A15 1.96304 0.00087 0.00043 0.00125 0.00169 1.96473 A16 1.90146 -0.00029 0.00318 -0.00726 -0.00408 1.89738 A17 1.85895 -0.00035 -0.00240 0.00340 0.00100 1.85995 A18 1.93167 -0.00048 -0.00341 0.00552 0.00210 1.93377 A19 1.91280 -0.00008 0.00072 -0.00145 -0.00073 1.91207 A20 1.89339 0.00033 0.00161 -0.00170 -0.00010 1.89329 A21 1.91767 -0.00020 0.00199 -0.00512 -0.00313 1.91454 A22 1.92686 -0.00098 -0.00358 0.00680 0.00323 1.93009 A23 1.87208 0.00065 -0.00045 0.00027 -0.00018 1.87191 A24 1.90674 0.00118 0.00162 0.00042 0.00204 1.90878 A25 1.91402 -0.00092 -0.00133 0.00135 0.00002 1.91404 A26 1.92629 0.00024 0.00171 -0.00378 -0.00208 1.92421 A27 1.94568 0.00048 -0.00185 0.00269 0.00086 1.94654 A28 1.92951 -0.00063 -0.00416 0.00863 0.00448 1.93399 A29 1.88509 0.00003 0.00176 -0.00353 -0.00179 1.88330 A30 1.91423 -0.00058 -0.00108 -0.00107 -0.00213 1.91210 A31 1.90140 -0.00018 0.00271 -0.00572 -0.00301 1.89839 A32 1.88656 0.00092 0.00288 -0.00137 0.00150 1.88806 A33 1.92466 0.00023 -0.00243 0.00506 0.00263 1.92730 A34 1.92471 0.00012 0.00235 -0.00384 -0.00149 1.92322 A35 1.93081 -0.00017 -0.00033 -0.00003 -0.00036 1.93045 A36 1.89686 -0.00012 0.00080 -0.00160 -0.00079 1.89606 A37 1.89725 -0.00013 -0.00154 0.00225 0.00072 1.89797 A38 1.88869 0.00006 0.00116 -0.00192 -0.00076 1.88793 A39 1.98139 0.00101 0.00087 -0.00092 -0.00006 1.98133 A40 2.13945 0.00147 -0.00132 0.00423 0.00289 2.14234 A41 2.16202 -0.00248 0.00057 -0.00381 -0.00327 2.15876 A42 1.92652 0.00042 0.00050 -0.00003 0.00047 1.92698 A43 2.10707 -0.00019 0.00136 -0.00299 -0.00163 2.10544 A44 2.24931 -0.00023 -0.00187 0.00306 0.00119 2.25050 A45 1.99141 -0.00039 -0.00003 -0.00107 -0.00109 1.99032 A46 2.08812 0.00020 -0.00054 0.00172 0.00117 2.08929 A47 2.20357 0.00019 0.00055 -0.00063 -0.00008 2.20349 A48 2.11412 0.00022 0.00137 -0.00229 -0.00092 2.11320 A49 2.09259 0.00016 -0.00033 0.00111 0.00078 2.09336 A50 2.07648 -0.00039 -0.00104 0.00118 0.00014 2.07662 A51 2.10761 0.00027 0.00061 -0.00065 -0.00004 2.10757 A52 2.09982 -0.00029 -0.00154 0.00224 0.00070 2.10051 A53 2.07563 0.00002 0.00089 -0.00154 -0.00065 2.07499 A54 2.08889 0.00028 0.00142 -0.00219 -0.00076 2.08813 A55 2.09826 0.00018 0.00178 -0.00277 -0.00099 2.09727 A56 2.09599 -0.00046 -0.00321 0.00496 0.00175 2.09775 A57 2.09275 0.00014 0.00086 -0.00128 -0.00042 2.09233 A58 2.09349 0.00054 0.00215 -0.00320 -0.00105 2.09245 A59 2.09694 -0.00068 -0.00302 0.00448 0.00146 2.09840 A60 2.08782 0.00049 0.00234 -0.00352 -0.00119 2.08663 A61 2.09597 -0.00048 -0.00311 0.00478 0.00167 2.09764 A62 2.09939 -0.00000 0.00077 -0.00126 -0.00049 2.09890 A63 2.10859 0.00004 -0.00033 0.00072 0.00039 2.10898 A64 2.08403 -0.00025 -0.00212 0.00349 0.00137 2.08540 A65 2.09052 0.00021 0.00247 -0.00423 -0.00176 2.08876 A66 2.10222 -0.00121 -0.00159 0.00084 -0.00073 2.10149 A67 2.13914 0.00108 0.00070 0.00029 0.00100 2.14015 A68 2.04180 0.00013 0.00080 -0.00108 -0.00028 2.04153 A69 2.09477 0.00007 0.00030 -0.00062 -0.00032 2.09445 A70 2.08752 -0.00008 -0.00163 0.00296 0.00132 2.08884 A71 2.10090 0.00001 0.00133 -0.00234 -0.00101 2.09989 A72 2.06945 0.00005 0.00175 -0.00327 -0.00152 2.06793 A73 2.07677 -0.00009 -0.00031 0.00047 0.00016 2.07693 A74 2.13697 0.00004 -0.00144 0.00280 0.00136 2.13833 A75 2.06234 0.00001 0.00116 -0.00225 -0.00109 2.06125 A76 2.10146 -0.00008 -0.00251 0.00466 0.00215 2.10361 A77 2.11938 0.00007 0.00135 -0.00241 -0.00106 2.11832 A78 2.08232 0.00012 -0.00018 0.00059 0.00041 2.08273 A79 2.11901 0.00003 0.00141 -0.00260 -0.00118 2.11783 A80 2.08185 -0.00015 -0.00123 0.00200 0.00077 2.08262 A81 2.08161 0.00077 0.00128 -0.00129 -0.00000 2.08161 A82 2.05342 -0.00041 -0.00066 0.00074 0.00008 2.05350 A83 2.14816 -0.00036 -0.00062 0.00055 -0.00008 2.14808 A84 3.13321 0.00075 0.00619 0.00167 0.00786 3.14107 A85 3.14651 -0.00030 -0.00384 0.00350 -0.00034 3.14616 D1 0.00537 -0.00016 -0.00477 0.00826 0.00349 0.00886 D2 3.12054 -0.00034 0.00166 -0.01218 -0.01056 3.10998 D3 0.00300 0.00014 0.00338 -0.00496 -0.00158 0.00142 D4 -3.11491 0.00007 0.00385 -0.00647 -0.00261 -3.11752 D5 1.27586 -0.00010 -0.04143 0.06646 0.02503 1.30089 D6 -0.82831 -0.00080 -0.04244 0.06489 0.02245 -0.80585 D7 -2.92783 -0.00093 -0.04217 0.06539 0.02322 -2.90461 D8 0.00234 0.00008 0.00147 -0.00187 -0.00040 0.00194 D9 3.10259 0.00011 -0.00110 0.00462 0.00352 3.10611 D10 -0.00361 -0.00008 -0.00132 0.00120 -0.00011 -0.00372 D11 -3.12990 -0.00012 -0.00619 0.01040 0.00423 -3.12567 D12 -3.09926 -0.00011 0.00182 -0.00648 -0.00466 -3.10392 D13 0.05763 -0.00015 -0.00305 0.00273 -0.00032 0.05731 D14 -1.57329 -0.00014 -0.01185 0.02294 0.01109 -1.56220 D15 2.56152 0.00009 -0.01007 0.02025 0.01018 2.57170 D16 0.52244 0.00004 -0.01227 0.02410 0.01183 0.53427 D17 1.51783 -0.00007 -0.01516 0.03121 0.01605 1.53388 D18 -0.63055 0.00016 -0.01338 0.02852 0.01515 -0.61540 D19 -2.66962 0.00011 -0.01558 0.03238 0.01679 -2.65283 D20 -0.00038 -0.00006 -0.00122 0.00201 0.00079 0.00041 D21 3.13226 0.00001 -0.00008 0.00044 0.00036 3.13262 D22 -0.00169 0.00002 0.00047 -0.00132 -0.00085 -0.00254 D23 -3.13416 -0.00006 -0.00069 0.00028 -0.00041 -3.13457 D24 0.00311 0.00003 0.00051 0.00003 0.00054 0.00365 D25 3.12868 0.00008 0.00562 -0.00960 -0.00398 3.12470 D26 -0.01222 0.00013 0.00476 -0.00916 -0.00440 -0.01662 D27 -3.12699 0.00024 -0.00173 0.01146 0.00970 -3.11729 D28 0.01479 -0.00003 -0.00210 0.00528 0.00317 0.01796 D29 -3.13972 -0.00006 -0.00360 0.00677 0.00317 -3.13656 D30 0.93516 0.00030 -0.01816 0.02520 0.00704 0.94219 D31 3.05144 -0.00028 -0.02029 0.03065 0.01035 3.06179 D32 -1.11845 0.00018 -0.01800 0.02709 0.00909 -1.10937 D33 3.06652 0.00019 -0.01623 0.02070 0.00448 3.07100 D34 -1.10038 -0.00040 -0.01836 0.02615 0.00780 -1.09259 D35 1.01291 0.00007 -0.01607 0.02260 0.00653 1.01944 D36 -1.12914 0.00025 -0.01591 0.02112 0.00521 -1.12393 D37 0.98714 -0.00034 -0.01804 0.02657 0.00852 0.99566 D38 3.10043 0.00013 -0.01575 0.02301 0.00726 3.10769 D39 -1.01903 -0.00060 -0.01528 -0.06821 -0.08349 -1.10252 D40 1.11508 -0.00146 -0.02080 -0.06166 -0.08246 1.03262 D41 -3.10733 -0.00068 -0.01863 -0.06053 -0.07916 3.09669 D42 -3.12972 -0.00049 -0.01654 -0.06642 -0.08296 3.07050 D43 -0.99562 -0.00135 -0.02206 -0.05988 -0.08194 -1.07756 D44 1.06516 -0.00057 -0.01989 -0.05874 -0.07864 0.98652 D45 1.04765 -0.00026 -0.01701 -0.06599 -0.08299 0.96465 D46 -3.10143 -0.00112 -0.02252 -0.05944 -0.08197 3.09979 D47 -1.04066 -0.00035 -0.02036 -0.05831 -0.07867 -1.11933 D48 -0.03513 0.00030 0.01296 0.00716 0.02012 -0.01501 D49 3.11388 0.00066 0.02108 -0.00060 0.02048 3.13435 D50 2.04672 -0.00007 0.01435 0.00194 0.01628 2.06300 D51 -1.08746 0.00028 0.02246 -0.00583 0.01664 -1.07082 D52 -2.13501 0.00095 0.01659 0.00093 0.01751 -2.11750 D53 1.01399 0.00131 0.02470 -0.00684 0.01787 1.03186 D54 1.01204 -0.00040 -0.00816 0.01692 0.00876 1.02080 D55 3.10704 -0.00033 -0.00721 0.01572 0.00850 3.11554 D56 -1.08738 -0.00029 -0.00446 0.01083 0.00638 -1.08100 D57 -1.13084 0.00048 -0.00090 0.00488 0.00397 -1.12686 D58 0.96416 0.00056 0.00004 0.00367 0.00372 0.96788 D59 3.05293 0.00060 0.00279 -0.00121 0.00159 3.05452 D60 3.09067 -0.00019 -0.00537 0.01052 0.00515 3.09582 D61 -1.09752 -0.00011 -0.00443 0.00932 0.00489 -1.09263 D62 0.99125 -0.00007 -0.00167 0.00444 0.00277 0.99401 D63 2.38805 -0.00004 -0.01071 0.00956 -0.00114 2.38692 D64 -0.78273 -0.00018 -0.00361 -0.01296 -0.01656 -0.79928 D65 -1.74270 -0.00026 -0.01653 0.01804 0.00151 -1.74119 D66 1.36970 -0.00040 -0.00943 -0.00448 -0.01391 1.35579 D67 0.32818 -0.00027 -0.01218 0.00975 -0.00244 0.32574 D68 -2.84260 -0.00040 -0.00508 -0.01278 -0.01786 -2.86047 D69 -0.01047 -0.00010 -0.00152 0.00101 -0.00050 -0.01097 D70 -3.13814 -0.00006 0.00011 -0.00061 -0.00050 -3.13864 D71 3.10497 -0.00002 -0.00198 0.00257 0.00060 3.10557 D72 -0.02270 0.00001 -0.00035 0.00095 0.00060 -0.02210 D73 2.86395 0.00005 0.00006 0.00110 0.00116 2.86511 D74 -0.27830 0.00003 -0.00108 0.00287 0.00179 -0.27651 D75 -0.29227 0.00001 -0.00164 0.00279 0.00115 -0.29112 D76 2.84867 -0.00000 -0.00278 0.00455 0.00178 2.85045 D77 3.13075 -0.00001 -0.00234 0.00421 0.00187 3.13262 D78 -0.02809 -0.00004 -0.00435 0.00729 0.00293 -0.02516 D79 -0.01020 -0.00000 -0.00121 0.00246 0.00125 -0.00895 D80 3.11415 -0.00003 -0.00322 0.00554 0.00231 3.11646 D81 -3.13411 0.00002 0.00243 -0.00422 -0.00178 -3.13589 D82 -0.00219 0.00005 0.00380 -0.00643 -0.00263 -0.00482 D83 0.00685 0.00001 0.00132 -0.00249 -0.00117 0.00568 D84 3.13876 0.00004 0.00268 -0.00470 -0.00202 3.13675 D85 0.00678 -0.00001 -0.00013 -0.00009 -0.00021 0.00657 D86 3.13921 -0.00002 -0.00056 0.00057 0.00001 3.13923 D87 -3.11780 0.00002 0.00189 -0.00316 -0.00127 -3.11908 D88 0.01463 0.00001 0.00146 -0.00251 -0.00105 0.01358 D89 3.13841 0.00002 0.00152 -0.00276 -0.00124 3.13716 D90 0.00009 0.00002 0.00137 -0.00230 -0.00093 -0.00084 D91 0.00596 0.00002 0.00192 -0.00337 -0.00145 0.00451 D92 -3.13236 0.00002 0.00177 -0.00292 -0.00114 -3.13350 D93 3.14148 -0.00001 -0.00140 0.00273 0.00132 -3.14038 D94 0.00452 -0.00003 -0.00232 0.00399 0.00167 0.00618 D95 -0.00339 -0.00001 -0.00126 0.00228 0.00101 -0.00238 D96 -3.14035 -0.00004 -0.00218 0.00354 0.00135 -3.13900 D97 -0.00014 -0.00000 -0.00009 0.00014 0.00005 -0.00009 D98 -3.13202 -0.00003 -0.00144 0.00232 0.00088 -3.13115 D99 3.13681 0.00002 0.00082 -0.00111 -0.00029 3.13652 D100 0.00493 -0.00001 -0.00053 0.00107 0.00054 0.00547 D101 -3.12887 0.00008 0.00318 -0.00344 -0.00026 -3.12913 D102 0.01342 0.00015 0.00032 0.00276 0.00308 0.01649 D103 0.00571 -0.00026 -0.00450 0.00390 -0.00059 0.00512 D104 -3.13518 -0.00018 -0.00736 0.01010 0.00274 -3.13244 D105 -0.01422 0.00040 0.00000 0.00410 0.00410 -0.01012 D106 3.12881 -0.00012 -0.00403 0.00463 0.00062 3.12943 D107 3.13454 0.00075 0.00788 -0.00342 0.00445 3.13899 D108 -0.00561 0.00023 0.00385 -0.00288 0.00097 -0.00465 D109 3.13866 0.00012 0.00228 -0.00234 -0.00006 3.13860 D110 -0.00216 0.00010 0.00221 -0.00256 -0.00035 -0.00251 D111 -0.00363 0.00004 0.00517 -0.00858 -0.00341 -0.00705 D112 3.13873 0.00002 0.00511 -0.00881 -0.00370 3.13502 D113 3.14049 0.00008 0.00095 -0.00031 0.00065 3.14114 D114 0.00155 -0.00007 -0.00145 0.00168 0.00022 0.00177 D115 -0.00187 0.00010 0.00102 -0.00008 0.00094 -0.00093 D116 -3.14082 -0.00005 -0.00139 0.00191 0.00051 -3.14031 D117 0.00209 -0.00013 -0.00175 0.00118 -0.00057 0.00152 D118 -3.13737 -0.00025 -0.00253 0.00088 -0.00164 -3.13902 D119 3.14100 0.00002 0.00069 -0.00081 -0.00013 3.14088 D120 0.00154 -0.00009 -0.00009 -0.00111 -0.00121 0.00034 D121 -3.13845 -0.00055 -0.00469 0.00087 -0.00382 3.14091 D122 0.00172 -0.00004 -0.00073 0.00034 -0.00039 0.00133 D123 0.00105 -0.00044 -0.00393 0.00116 -0.00277 -0.00172 D124 3.14123 0.00007 0.00003 0.00063 0.00066 -3.14129 Item Value Threshold Converged? Maximum Force 0.002481 0.000002 NO RMS Force 0.000534 0.000001 NO Maximum Displacement 0.422236 0.000006 NO RMS Displacement 0.110058 0.000004 NO Predicted change in Energy=-2.988141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966216 7.960373 6.719523 2 9 0 -1.992937 10.790752 2.765917 3 9 0 2.431794 9.306966 0.012529 4 8 0 1.082534 8.467841 4.535792 5 7 0 1.101981 11.269092 5.063871 6 7 0 2.119911 11.027021 5.915670 7 7 0 2.671579 12.680154 4.477259 8 7 0 -0.487880 7.385049 6.509245 9 7 0 3.766682 4.150066 11.949248 10 6 0 3.034744 11.895638 5.524102 11 6 0 1.446870 12.250900 4.215323 12 6 0 -0.116482 10.488922 5.114840 13 6 0 -0.054530 9.226884 4.211547 14 6 0 -1.356331 8.381018 4.411588 15 6 0 -1.393157 7.173547 3.467923 16 6 0 -1.474687 7.910766 5.836123 17 6 0 -2.185402 7.243064 8.063802 18 6 0 -0.864406 7.009984 7.780975 19 6 0 2.981766 4.639134 11.243965 20 6 0 0.123441 6.404553 8.683829 21 6 0 -0.116278 6.313463 10.063609 22 6 0 0.815015 5.731885 10.907188 23 6 0 2.015529 5.234925 10.378064 24 6 0 2.271505 5.325202 9.002763 25 6 0 1.329672 5.905990 8.169010 26 6 0 0.082896 9.646230 2.753540 27 6 0 1.208751 9.277822 2.015703 28 6 0 1.332096 9.676373 0.694222 29 6 0 0.368580 10.438392 0.052970 30 6 0 -0.760647 10.809285 0.774915 31 6 0 -0.882540 10.410903 2.096176 32 1 0 3.994703 11.969852 6.018149 33 1 0 0.782129 12.625883 3.449974 34 1 0 0.877079 8.029108 5.386480 35 1 0 -2.212071 9.024522 4.192781 36 1 0 -2.737361 7.016948 8.965175 37 1 0 -1.030978 6.712686 10.488531 38 1 0 0.620866 5.668501 11.972298 39 1 0 3.198947 4.938543 8.594060 40 1 0 1.521356 5.968056 7.103737 41 1 0 1.981131 8.677247 2.479859 42 1 0 0.497639 10.731392 -0.982937 43 1 0 -1.548154 11.403133 0.324484 44 1 0 -0.953059 11.127807 4.830534 45 1 0 -0.249466 10.187549 6.154323 46 1 0 -0.522283 6.534464 3.632242 47 1 0 -2.296489 6.584760 3.643956 48 1 0 -1.397201 7.500366 2.425086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958762 0.000000 3 F 8.714103 5.418580 0.000000 4 O 4.628022 4.241096 4.794219 0.000000 5 N 5.499003 3.884317 5.579820 2.850658 0.000000 6 N 5.993262 5.185777 6.156536 3.087007 1.349200 7 N 7.686925 5.315659 5.600866 4.502451 2.190627 8 N 2.552912 5.279821 7.377369 2.744660 4.438756 9 N 9.338113 12.712414 13.071373 8.989280 10.256197 10 C 7.275085 5.840029 6.119004 4.066654 2.083254 11 C 6.644920 4.008126 5.224968 3.814049 1.342732 12 C 4.133951 3.021526 5.824457 2.420269 1.447728 13 C 4.046222 2.879748 4.880571 1.405060 2.496915 14 C 2.845213 2.986690 5.878690 2.443569 3.848343 15 C 3.696825 3.733191 5.578663 2.990751 5.054330 16 C 1.734219 4.241352 7.150120 2.922426 4.302783 17 C 1.712100 6.378928 9.507954 4.962494 6.001281 18 C 2.539197 6.381112 8.745845 4.055507 5.421192 19 C 8.178000 11.596007 12.175232 7.953972 9.256538 20 C 3.978071 7.664169 9.431009 4.731092 6.142099 21 C 4.692266 8.764945 10.792494 6.052706 7.144214 22 C 6.066333 9.987843 11.579670 6.939144 8.055269 23 C 6.755055 10.241083 11.144465 6.741986 8.092366 24 C 6.292140 9.325017 9.833842 5.589604 7.225821 25 C 4.977565 8.005876 8.905588 4.452464 6.201338 26 C 5.279036 2.370477 3.625681 2.358877 3.001640 27 C 6.425881 3.619749 2.347208 2.650066 3.642511 28 C 7.597658 4.073034 1.345549 4.034909 4.656558 29 C 7.855214 3.614001 2.353426 4.948585 5.131965 30 C 6.951201 2.341574 3.609692 4.798319 4.698504 31 C 5.632241 1.351228 4.067563 3.686289 3.671787 32 H 8.063637 6.915136 6.752859 4.789801 3.125628 33 H 6.819606 3.396561 5.054961 4.307964 2.132569 34 H 4.068494 4.767705 5.738415 0.978963 3.263764 35 H 2.843515 2.281125 6.254580 3.358865 4.096320 36 H 2.446502 7.295653 10.588399 6.026286 6.931194 37 H 4.416705 8.786055 11.334359 6.556113 7.398465 38 H 6.761026 10.854809 12.631467 7.959339 8.906428 39 H 7.117203 9.755576 9.659934 5.779680 7.545552 40 H 4.924961 7.377352 7.890655 3.610517 5.695428 41 H 6.554762 4.510205 2.585993 2.253483 3.763997 42 H 8.888460 4.501155 2.600173 5.993507 6.100675 43 H 7.400001 2.556058 4.509015 5.768151 5.431663 44 H 4.201633 2.336150 6.163268 3.362430 2.073065 45 H 3.558158 3.858087 6.759157 2.711321 2.045784 46 H 4.187759 4.585774 5.432832 2.670166 5.206197 47 H 3.435107 4.307373 6.553955 3.969781 5.958919 48 H 4.595173 3.361206 4.872929 3.397083 5.235684 6 7 8 9 10 6 N 0.000000 7 N 2.259694 0.000000 8 N 4.518502 6.492248 0.000000 9 N 9.295613 11.392641 7.626273 0.000000 10 C 1.320887 1.357658 5.807306 10.090199 0.000000 11 C 2.200465 1.323927 5.716803 11.437597 2.088172 12 C 2.435638 3.602956 3.422912 10.097979 3.475137 13 C 3.297381 4.407646 2.976502 10.012380 4.288200 14 C 4.620374 5.891600 2.479178 10.048011 5.733392 15 C 5.760414 6.918349 3.180236 10.377777 6.792078 16 C 4.757994 6.464139 1.305090 8.887357 6.025905 17 C 6.121153 8.124992 2.306163 7.751814 7.439519 18 C 5.340607 7.454431 1.378311 6.855699 6.645785 19 C 8.362931 10.513921 6.480437 1.163058 9.239939 20 C 5.745938 7.973168 2.462499 5.386917 6.972200 21 C 6.665100 8.917074 3.730936 4.828384 7.854727 22 C 7.393001 9.647241 4.875694 3.507190 8.479190 23 C 7.312470 9.522675 5.085062 2.590767 8.304507 24 C 6.485666 8.644974 4.251448 3.506889 7.473570 25 C 5.650396 7.830647 2.871573 4.828300 6.765995 26 C 4.006879 4.344787 4.420865 11.328687 4.631334 27 C 4.370315 4.446908 5.162661 11.467877 4.743003 28 C 5.450544 5.012811 6.509760 12.772740 5.581388 29 C 6.146942 5.468421 7.193046 13.878457 6.258218 30 C 5.896811 5.384020 6.684484 13.773438 6.175754 31 C 4.897228 4.842604 5.365326 12.565682 5.412969 32 H 2.101018 2.151633 6.430796 9.817280 1.082178 33 H 3.228882 2.151344 6.199871 12.368698 3.147943 34 H 3.288184 5.067459 1.881097 8.152711 4.429957 35 H 5.073896 6.106932 3.320649 10.939314 6.127381 36 H 6.998089 9.026069 3.350709 7.708844 8.304203 37 H 7.032257 9.244187 4.072069 5.631897 8.248554 38 H 8.224573 10.466342 5.832736 3.493184 9.283494 39 H 6.738520 8.784003 4.891272 3.493036 7.606101 40 H 5.230955 7.298880 2.529490 5.641414 6.318371 41 H 4.164792 4.526542 4.899157 10.646731 4.553631 42 H 7.092950 6.191722 8.264505 14.874202 7.080532 43 H 6.697575 6.056605 7.451204 14.696584 6.948492 44 H 3.260494 3.958862 4.128281 11.029094 4.119852 45 H 2.524998 4.190242 2.834928 9.282338 3.755101 46 H 5.690193 6.977414 3.000304 9.656767 6.706248 47 H 6.663254 7.907586 3.481581 10.567291 7.756444 48 H 6.082068 6.899028 4.185752 11.340188 6.968820 11 12 13 14 15 11 C 0.000000 12 C 2.521461 0.000000 13 C 3.376224 1.553228 0.000000 14 C 4.782514 2.544612 1.565309 0.000000 15 C 5.865481 3.915858 2.561463 1.532920 0.000000 16 C 5.477157 3.001975 2.527501 1.504807 2.481634 17 C 7.285781 4.848958 4.828667 3.914200 4.664181 18 C 6.747078 4.446422 4.279177 3.670761 4.348419 19 C 10.473619 9.021382 8.928686 8.916398 9.275238 20 C 7.476549 5.429302 5.291364 4.934388 5.486083 21 C 8.479330 6.474934 6.537466 6.144742 6.772978 22 C 9.363645 7.553038 7.602811 7.343396 7.892850 23 C 9.355568 7.736374 7.631960 7.540966 7.945278 24 C 8.459604 6.890750 6.602220 6.601371 6.890616 25 C 7.476848 5.694083 5.348445 5.240095 5.578595 26 C 3.283525 2.515078 1.523326 2.534021 2.967025 27 C 3.705971 3.581572 2.533812 3.622730 3.647855 28 C 4.363429 4.722338 3.807407 4.767012 4.624345 29 C 4.666163 5.085309 4.352073 5.119147 5.042305 30 C 4.334488 4.399151 3.848770 4.413242 4.568473 31 C 3.647262 3.115327 2.561698 3.115452 3.552871 32 H 3.133787 4.462170 5.213825 6.640357 7.650963 33 H 1.080857 2.854099 3.582343 4.849391 5.870277 34 H 4.418122 2.666765 1.919122 2.462189 3.093027 35 H 4.878306 2.717748 2.167092 1.092824 2.149918 36 H 8.213594 5.809362 5.888835 4.950058 5.661376 37 H 8.727238 6.631200 6.831923 6.310184 7.045034 38 H 10.206906 8.414563 8.564316 8.272327 8.868250 39 H 8.701361 7.341918 6.941283 7.077731 7.236018 40 H 6.915389 5.203503 4.633372 4.620728 4.813184 41 H 4.008523 3.824300 2.728509 3.867556 3.824030 42 H 5.498349 6.133418 5.436092 6.169470 6.003626 43 H 4.982720 5.082615 4.698535 5.086688 5.272061 44 H 2.720199 1.090351 2.191805 2.807668 4.205540 45 H 3.300711 1.090429 2.176064 2.743325 4.196305 46 H 6.074140 4.242700 2.793476 2.170893 1.092634 47 H 6.815008 4.707272 3.511319 2.167878 1.092550 48 H 5.819043 4.219773 2.824018 2.173341 1.092857 16 17 18 19 20 16 C 0.000000 17 C 2.431768 0.000000 18 C 2.228520 1.370893 0.000000 19 C 7.733583 6.602538 5.692651 0.000000 20 C 3.596127 2.533435 1.468855 4.223863 0.000000 21 C 4.718929 3.024014 2.501051 3.714094 1.403408 22 C 5.975447 4.401250 3.771896 2.449966 2.423650 23 C 6.322260 5.199639 4.264942 1.427713 2.796150 24 C 5.544972 4.942050 3.763668 2.449111 2.425056 25 C 4.162442 3.762257 2.486635 3.713447 1.403066 26 C 3.865258 6.254540 5.755195 10.274326 6.758583 27 C 4.864698 7.227726 6.532949 10.479591 7.341491 28 C 6.118378 8.520828 7.883928 11.806450 8.717768 29 C 6.575058 8.994797 8.543787 12.872393 9.530146 30 C 5.875975 8.238672 7.970590 12.715243 9.095834 31 C 4.537457 6.880785 6.624463 11.486001 7.775603 32 H 6.813482 8.044931 7.163713 9.059505 7.284578 33 H 5.746238 7.685596 7.280587 11.374219 8.156718 34 H 2.397287 4.143031 3.131291 7.087437 3.752287 35 H 2.117725 4.261351 4.330092 9.794221 5.699857 36 H 3.490590 1.080861 2.215929 6.599644 2.939111 37 H 4.824643 2.737390 2.728918 4.579565 2.164389 38 H 6.860885 5.062680 4.644653 2.676549 3.406352 39 H 6.187341 5.880749 4.632798 2.675595 3.408223 40 H 3.789095 4.035768 2.690004 4.586973 2.154388 41 H 4.877979 7.113178 6.243290 9.701401 6.863337 42 H 7.638427 10.060349 9.618221 13.884654 10.597543 43 H 6.525349 8.809614 8.681389 13.620092 9.882240 44 H 3.410668 5.202299 5.066500 9.935685 6.189981 45 H 2.605025 4.007985 3.622301 8.193304 4.566018 46 H 2.767376 4.786105 4.189886 8.591214 5.094347 47 H 2.690584 4.469982 4.398477 9.455452 5.593644 48 H 3.436511 5.699350 5.404618 10.253518 6.533378 21 22 23 24 25 21 C 0.000000 22 C 1.384617 0.000000 23 C 2.409715 1.402917 0.000000 24 C 2.793485 2.431787 1.401829 0.000000 25 C 2.417914 2.791559 2.408453 1.385463 0.000000 26 C 8.036424 9.074143 9.018207 7.906585 6.698594 27 C 8.678244 9.580564 9.323357 8.097633 7.017625 28 C 10.059442 10.960431 10.675689 9.425871 8.371873 29 C 10.838036 11.839112 11.678873 10.481633 9.345399 30 C 10.339606 11.442274 11.445571 10.342465 9.115063 31 C 8.992005 10.119725 10.187208 9.138561 7.878289 32 H 8.078406 8.539634 8.263488 7.485233 6.964124 33 H 9.186617 10.155704 10.205193 9.292559 8.229585 34 H 5.079934 5.979908 5.832618 4.725784 3.529157 35 H 6.797706 8.067712 8.395914 7.544757 6.170866 36 H 2.927717 4.247608 5.268949 5.286980 4.290555 37 H 1.084719 2.131885 3.387800 3.878017 3.406406 38 H 2.145333 1.084514 2.162096 3.414762 3.876055 39 H 3.878234 3.415126 2.161247 1.084755 2.147280 40 H 3.400292 3.875685 3.391593 2.140628 1.084160 41 H 8.215830 9.003047 8.615823 7.339537 6.361659 42 H 11.913066 12.902359 12.711706 11.492941 10.379543 43 H 11.081766 12.236880 12.321570 11.262485 10.001852 44 H 7.159831 8.316717 8.620537 7.840634 6.604821 45 H 5.505342 6.601196 6.891928 6.173437 4.988425 46 H 6.447957 7.440251 7.323619 6.173335 4.940342 47 H 6.785194 7.947540 8.109486 7.153312 5.838312 48 H 7.835594 8.942454 8.945882 7.839425 6.555192 26 27 28 29 30 26 C 0.000000 27 C 1.395593 0.000000 28 C 2.408776 1.385774 0.000000 29 C 2.828819 2.430048 1.385727 0.000000 30 C 2.445243 2.786299 2.381087 1.390655 0.000000 31 C 1.396036 2.379884 2.722063 2.395986 1.385387 32 H 5.599922 5.570290 6.379163 7.146852 7.172989 33 H 3.138833 3.667241 4.073848 4.061499 3.582754 34 H 3.190327 3.609907 4.993777 5.874483 5.628326 35 H 2.779354 4.062740 5.022544 5.079058 4.119929 36 H 7.311045 8.305330 9.593836 10.038951 9.239565 37 H 8.347244 9.131546 10.502193 11.168733 10.545593 38 H 10.054713 10.606913 11.990158 12.840790 12.398291 39 H 8.123040 8.128039 9.398916 10.545594 10.549077 40 H 5.875572 6.077858 7.407383 8.427699 8.288487 41 H 2.148750 1.082914 2.146625 3.404665 3.869078 42 H 3.912908 3.407402 2.149940 1.084254 2.163191 43 H 3.412820 3.870102 3.378497 2.162941 1.084301 44 H 2.753576 4.002393 4.943448 5.004712 4.072656 45 H 3.459597 4.481314 5.707481 6.137704 5.439291 46 H 3.289597 3.624319 4.684259 5.370799 5.147351 47 H 3.978305 4.710679 5.605857 5.903241 5.332618 48 H 2.627414 3.180869 3.896147 4.168563 3.751960 31 32 33 34 35 31 C 0.000000 32 H 6.449782 0.000000 33 H 3.083833 4.164916 0.000000 34 H 4.426658 5.064391 4.988929 0.000000 35 H 2.843494 7.108515 4.742024 3.458123 0.000000 36 H 7.883047 8.862105 8.617679 5.186106 5.204039 37 H 9.172266 8.536954 9.369874 5.603979 6.809995 38 H 11.058408 9.302779 11.002780 7.000794 8.933605 39 H 9.424848 7.530462 9.560221 5.023071 8.083663 40 H 7.112894 6.581604 7.630406 2.758985 5.635080 41 H 3.369479 5.235954 4.239157 3.176076 4.542868 42 H 3.389475 7.923285 4.829154 6.929342 6.086377 43 H 2.136926 7.966319 4.085832 6.549015 4.589368 44 H 2.827656 5.157501 2.676015 3.641486 2.532913 45 H 4.113298 4.605227 3.784595 2.552950 3.008670 46 H 4.185219 7.459166 6.232182 2.696205 3.061041 47 H 4.362825 8.614819 6.783117 3.897956 2.502153 48 H 2.973934 7.871406 5.663109 3.771176 2.472208 36 37 38 39 40 36 H 0.000000 37 H 2.307582 0.000000 38 H 4.705188 2.453666 0.000000 39 H 6.300576 4.962749 4.311825 0.000000 40 H 4.764640 4.304151 4.960192 2.468861 0.000000 41 H 8.190243 8.779017 10.050337 7.269418 5.378787 42 H 11.100776 12.250765 13.909930 11.514037 9.440956 43 H 9.762907 11.206052 13.162911 11.520060 9.215216 44 H 6.097388 7.177207 9.126120 8.349269 6.157371 45 H 4.913575 5.609884 7.418093 6.737651 4.673469 46 H 5.794784 6.877444 8.462459 6.404230 4.067991 47 H 5.356913 6.961759 8.871965 7.577162 5.189060 48 H 6.693466 8.110100 9.928625 8.108253 5.723261 41 42 43 44 45 41 H 0.000000 42 H 4.290829 0.000000 43 H 4.952973 2.519097 0.000000 44 H 4.487805 6.004841 4.553507 0.000000 45 H 4.556123 7.196833 6.095182 1.769617 0.000000 46 H 3.490930 6.320943 5.974747 4.766579 4.447510 47 H 4.902210 6.812477 5.898781 4.883856 4.844825 48 H 3.577873 5.064046 4.434738 4.375132 4.737664 46 47 48 46 H 0.000000 47 H 1.774957 0.000000 48 H 1.776422 1.769943 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2283523 0.0720867 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.3237407161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.031927 -0.002476 -0.000420 Rot= 0.999999 -0.000194 -0.000483 0.000929 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3476 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2987 2776. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75062126 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0071 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000522588 0.000972929 -0.000251480 2 9 -0.000848703 0.000605159 0.000626264 3 9 -0.001722130 0.000561879 0.000823884 4 8 -0.002781083 0.000491002 0.000446502 5 7 -0.000619733 -0.001752494 0.001457720 6 7 -0.000283765 -0.000905938 0.000412115 7 7 -0.001644622 -0.000529798 -0.000531081 8 7 -0.000541183 0.001003683 0.000652542 9 7 -0.000832464 0.000711422 -0.000822272 10 6 -0.001567415 0.000297170 -0.000931440 11 6 0.002555802 0.001926309 0.000334436 12 6 0.001806836 0.000002463 -0.000404545 13 6 0.001047859 -0.000261159 0.000356238 14 6 0.000775040 -0.000002116 0.000317896 15 6 -0.000154941 -0.000344153 0.000293491 16 6 0.000631902 -0.000731641 -0.000677725 17 6 -0.000043418 -0.000258893 -0.000069978 18 6 0.000503522 -0.000029161 -0.000276733 19 6 0.001300567 -0.001256653 0.001452429 20 6 0.000486712 -0.000062466 0.000151629 21 6 0.000634503 -0.000384129 -0.000946111 22 6 0.000366364 0.000016970 -0.001226292 23 6 0.000097549 0.000142675 0.000039442 24 6 -0.001274565 0.000423242 0.000804695 25 6 -0.000773666 0.000210284 0.000248185 26 6 0.000076729 -0.000126111 -0.000812951 27 6 -0.000255008 0.000013617 0.000341096 28 6 0.001742245 -0.000424861 -0.001078356 29 6 0.000036471 -0.000110447 -0.000008114 30 6 0.000088704 -0.000118240 0.000224784 31 6 0.000853097 0.000071977 -0.000443917 32 1 -0.000215997 -0.000026306 -0.000146559 33 1 0.000192258 0.000020279 -0.000421109 34 1 0.001348548 -0.000518354 -0.000830465 35 1 -0.000250481 0.000407586 -0.000146178 36 1 0.000178704 -0.000089029 -0.000133887 37 1 -0.000180487 0.000248561 -0.000134767 38 1 0.000441515 -0.000182266 0.000081796 39 1 0.000063452 -0.000017566 0.000389612 40 1 -0.000320320 0.000326105 -0.000142305 41 1 -0.000033802 0.000233871 0.000222379 42 1 0.000212169 -0.000098769 0.000111854 43 1 -0.000163184 0.000014880 0.000137013 44 1 -0.000465327 0.000294087 -0.000630919 45 1 -0.000032601 -0.000391620 0.000833813 46 1 0.000155283 0.000213293 0.000017231 47 1 -0.000146923 -0.000381801 0.000066988 48 1 0.000078577 -0.000205472 0.000223149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781083 RMS 0.000716949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732661 RMS 0.000520292 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= -4.94D-05 DEPred=-2.99D-04 R= 1.65D-01 Trust test= 1.65D-01 RLast= 2.59D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00242 0.00332 0.00461 0.00611 0.00813 Eigenvalues --- 0.01097 0.01177 0.01282 0.01494 0.01587 Eigenvalues --- 0.01703 0.01719 0.01765 0.01802 0.01861 Eigenvalues --- 0.02018 0.02080 0.02088 0.02141 0.02148 Eigenvalues --- 0.02181 0.02183 0.02186 0.02191 0.02213 Eigenvalues --- 0.02218 0.02221 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02283 0.02354 0.02469 Eigenvalues --- 0.02481 0.02536 0.02563 0.04203 0.04507 Eigenvalues --- 0.04922 0.05375 0.05467 0.05565 0.05645 Eigenvalues --- 0.05903 0.06632 0.07275 0.09586 0.12595 Eigenvalues --- 0.15486 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16405 0.16473 Eigenvalues --- 0.17633 0.18759 0.20255 0.21906 0.22068 Eigenvalues --- 0.22299 0.22711 0.23226 0.23519 0.23697 Eigenvalues --- 0.23731 0.24314 0.24617 0.24934 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25160 Eigenvalues --- 0.26203 0.27367 0.28110 0.29169 0.29303 Eigenvalues --- 0.30517 0.31223 0.33510 0.34245 0.34432 Eigenvalues --- 0.34485 0.34564 0.34643 0.34689 0.35320 Eigenvalues --- 0.35411 0.35420 0.35454 0.35472 0.35503 Eigenvalues --- 0.35579 0.35693 0.35844 0.35871 0.35971 Eigenvalues --- 0.36263 0.39527 0.41167 0.41735 0.42471 Eigenvalues --- 0.42952 0.43066 0.44691 0.45513 0.46388 Eigenvalues --- 0.46745 0.46818 0.47005 0.47050 0.47659 Eigenvalues --- 0.47852 0.48140 0.48388 0.49423 0.52145 Eigenvalues --- 0.52288 0.53958 0.54444 0.56764 0.59711 Eigenvalues --- 0.63148 0.64115 1.26784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.26163897D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31359 0.23346 0.17114 0.28182 Iteration 1 RMS(Cart)= 0.06268062 RMS(Int)= 0.00033089 Iteration 2 RMS(Cart)= 0.00107194 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27720 0.00013 0.00385 0.00000 0.00385 3.28105 R2 3.23540 0.00048 0.00186 0.00000 0.00187 3.23727 R3 2.55345 0.00118 0.00304 0.00000 0.00304 2.55649 R4 2.54272 -0.00198 -0.00602 0.00000 -0.00602 2.53670 R5 2.65518 -0.00123 -0.00570 0.00000 -0.00570 2.64948 R6 1.84997 -0.00077 -0.00492 0.00000 -0.00492 1.84505 R7 2.54962 -0.00105 -0.00049 0.00000 -0.00049 2.54913 R8 2.53740 0.00154 0.00387 0.00000 0.00386 2.54126 R9 2.73581 -0.00187 -0.00589 0.00000 -0.00589 2.72992 R10 2.49611 -0.00010 -0.00047 0.00000 -0.00047 2.49565 R11 2.56560 -0.00036 -0.00057 0.00000 -0.00057 2.56503 R12 2.50186 -0.00273 -0.00489 0.00000 -0.00489 2.49697 R13 2.46626 -0.00074 -0.00228 0.00000 -0.00228 2.46398 R14 2.60463 -0.00084 -0.00104 0.00000 -0.00104 2.60359 R15 2.19786 -0.00136 -0.00103 0.00000 -0.00103 2.19683 R16 2.04502 -0.00026 -0.00049 0.00000 -0.00049 2.04454 R17 2.04252 0.00019 0.00049 0.00000 0.00049 2.04301 R18 2.93517 -0.00087 -0.00035 0.00000 -0.00035 2.93482 R19 2.06047 0.00069 0.00132 0.00000 0.00132 2.06178 R20 2.06061 0.00091 0.00134 0.00000 0.00134 2.06195 R21 2.95801 -0.00097 -0.00132 0.00000 -0.00132 2.95668 R22 2.87867 0.00003 0.00070 0.00000 0.00070 2.87937 R23 2.89680 0.00020 -0.00022 0.00000 -0.00022 2.89658 R24 2.84367 -0.00116 -0.00202 0.00000 -0.00202 2.84165 R25 2.06514 0.00046 0.00119 0.00000 0.00119 2.06633 R26 2.06478 0.00000 -0.00036 0.00000 -0.00036 2.06442 R27 2.06462 0.00034 0.00050 0.00000 0.00050 2.06512 R28 2.06520 -0.00027 -0.00001 0.00000 -0.00001 2.06519 R29 2.59061 0.00014 0.00010 0.00000 0.00010 2.59072 R30 2.04253 -0.00018 -0.00035 0.00000 -0.00035 2.04218 R31 2.77573 -0.00013 -0.00006 0.00000 -0.00006 2.77568 R32 2.69799 0.00093 0.00157 0.00000 0.00157 2.69956 R33 2.65206 -0.00103 -0.00161 0.00000 -0.00161 2.65044 R34 2.65141 -0.00138 -0.00176 0.00000 -0.00176 2.64965 R35 2.61655 0.00024 -0.00023 0.00000 -0.00023 2.61631 R36 2.04982 0.00019 0.00064 0.00000 0.00064 2.05046 R37 2.65113 -0.00104 -0.00117 0.00000 -0.00117 2.64996 R38 2.04944 0.00001 0.00028 0.00000 0.00028 2.04971 R39 2.64907 -0.00077 -0.00121 0.00000 -0.00121 2.64786 R40 2.61815 0.00037 -0.00007 0.00000 -0.00007 2.61808 R41 2.04989 -0.00009 0.00015 0.00000 0.00015 2.05003 R42 2.04877 0.00010 0.00013 0.00000 0.00013 2.04889 R43 2.63729 -0.00051 -0.00056 0.00000 -0.00056 2.63673 R44 2.63813 -0.00004 -0.00039 0.00000 -0.00039 2.63774 R45 2.61873 0.00007 0.00072 0.00000 0.00072 2.61945 R46 2.04641 -0.00006 -0.00009 0.00000 -0.00009 2.04632 R47 2.61864 -0.00019 0.00054 0.00000 0.00054 2.61919 R48 2.62796 0.00023 -0.00016 0.00000 -0.00016 2.62780 R49 2.04894 -0.00011 -0.00005 0.00000 -0.00005 2.04889 R50 2.61800 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1.93377 -0.00047 -0.00412 0.00000 -0.00412 1.92965 A19 1.91207 -0.00021 0.00093 0.00000 0.00093 1.91300 A20 1.89329 0.00028 0.00147 0.00000 0.00147 1.89477 A21 1.91454 0.00079 0.00382 0.00000 0.00383 1.91837 A22 1.93009 -0.00017 -0.00421 0.00000 -0.00420 1.92589 A23 1.87191 -0.00050 -0.00078 0.00000 -0.00078 1.87112 A24 1.90878 -0.00114 0.00010 0.00000 0.00010 1.90888 A25 1.91404 -0.00004 -0.00106 0.00000 -0.00106 1.91299 A26 1.92421 0.00110 0.00213 0.00000 0.00213 1.92634 A27 1.94654 0.00075 -0.00202 0.00000 -0.00201 1.94453 A28 1.93399 -0.00115 -0.00523 0.00000 -0.00523 1.92876 A29 1.88330 0.00011 0.00209 0.00000 0.00208 1.88539 A30 1.91210 0.00023 0.00060 0.00000 0.00062 1.91272 A31 1.89839 0.00004 0.00399 0.00000 0.00399 1.90238 A32 1.88806 0.00001 0.00081 0.00000 0.00081 1.88886 A33 1.92730 -0.00041 -0.00385 0.00000 -0.00385 1.92345 A34 1.92322 0.00029 0.00303 0.00000 0.00303 1.92625 A35 1.93045 0.00021 -0.00007 0.00000 -0.00007 1.93039 A36 1.89606 0.00002 0.00122 0.00000 0.00122 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0.00000 0.00218 2.09946 A56 2.09775 -0.00072 -0.00393 0.00000 -0.00393 2.09382 A57 2.09233 0.00037 0.00105 0.00000 0.00105 2.09338 A58 2.09245 0.00065 0.00253 0.00000 0.00253 2.09498 A59 2.09840 -0.00102 -0.00358 0.00000 -0.00358 2.09483 A60 2.08663 0.00072 0.00280 0.00000 0.00280 2.08943 A61 2.09764 -0.00075 -0.00378 0.00000 -0.00378 2.09386 A62 2.09890 0.00003 0.00099 0.00000 0.00099 2.09989 A63 2.10898 -0.00006 -0.00053 0.00000 -0.00053 2.10845 A64 2.08540 -0.00043 -0.00270 0.00000 -0.00270 2.08270 A65 2.08876 0.00049 0.00324 0.00000 0.00324 2.09200 A66 2.10149 -0.00029 -0.00090 0.00000 -0.00089 2.10060 A67 2.14015 -0.00006 -0.00011 0.00000 -0.00010 2.14005 A68 2.04153 0.00035 0.00093 0.00000 0.00094 2.04246 A69 2.09445 -0.00006 0.00042 0.00000 0.00042 2.09487 A70 2.08884 -0.00018 -0.00227 0.00000 -0.00226 2.08658 A71 2.09989 0.00024 0.00184 0.00000 0.00185 2.10174 A72 2.06793 0.00031 0.00249 0.00000 0.00249 2.07042 A73 2.07693 -0.00017 -0.00038 0.00000 -0.00038 2.07655 A74 2.13833 -0.00014 -0.00211 0.00000 -0.00211 2.13622 A75 2.06125 0.00009 0.00171 0.00000 0.00171 2.06297 A76 2.10361 -0.00028 -0.00355 0.00000 -0.00355 2.10006 A77 2.11832 0.00019 0.00184 0.00000 0.00184 2.12016 A78 2.08273 -0.00000 -0.00044 0.00000 -0.00044 2.08229 A79 2.11783 0.00021 0.00199 0.00000 0.00199 2.11982 A80 2.08262 -0.00020 -0.00156 0.00000 -0.00156 2.08107 A81 2.08161 0.00019 0.00107 0.00000 0.00107 2.08268 A82 2.05350 0.00005 -0.00056 0.00000 -0.00056 2.05294 A83 2.14808 -0.00024 -0.00052 0.00000 -0.00052 2.14756 A84 3.14107 0.00005 -0.00139 0.00000 -0.00139 3.13968 A85 3.14616 -0.00029 -0.00196 0.00000 -0.00196 3.14420 D1 0.00886 -0.00041 -0.00564 0.00000 -0.00564 0.00322 D2 3.10998 0.00004 0.00779 0.00000 0.00780 3.11777 D3 0.00142 0.00033 0.00339 0.00000 0.00340 0.00482 D4 -3.11752 0.00017 0.00478 0.00000 0.00478 -3.11274 D5 1.30089 -0.00019 -0.05115 0.00000 -0.05115 1.24974 D6 -0.80585 0.00083 -0.05107 0.00000 -0.05107 -0.85692 D7 -2.90461 -0.00010 -0.05075 0.00000 -0.05075 -2.95536 D8 0.00194 0.00006 0.00141 0.00000 0.00142 0.00335 D9 3.10611 0.00009 -0.00319 0.00000 -0.00320 3.10291 D10 -0.00372 -0.00001 -0.00110 0.00000 -0.00110 -0.00482 D11 -3.12567 -0.00019 -0.00790 0.00000 -0.00790 -3.13357 D12 -3.10392 -0.00003 0.00438 0.00000 0.00437 -3.09955 D13 0.05731 -0.00021 -0.00242 0.00000 -0.00243 0.05488 D14 -1.56220 -0.00005 -0.01697 0.00000 -0.01697 -1.57918 D15 2.57170 0.00010 -0.01520 0.00000 -0.01520 2.55650 D16 0.53427 -0.00007 -0.01807 0.00000 -0.01807 0.51620 D17 1.53388 -0.00001 -0.02284 0.00000 -0.02285 1.51104 D18 -0.61540 0.00013 -0.02108 0.00000 -0.02108 -0.63648 D19 -2.65283 -0.00003 -0.02394 0.00000 -0.02395 -2.67678 D20 0.00041 -0.00010 -0.00133 0.00000 -0.00134 -0.00093 D21 3.13262 0.00002 -0.00029 0.00000 -0.00029 3.13233 D22 -0.00254 0.00009 0.00070 0.00000 0.00071 -0.00183 D23 -3.13457 -0.00003 -0.00036 0.00000 -0.00036 -3.13493 D24 0.00365 -0.00005 0.00026 0.00000 0.00026 0.00391 D25 3.12470 0.00015 0.00737 0.00000 0.00737 3.13207 D26 -0.01662 0.00036 0.00624 0.00000 0.00624 -0.01038 D27 -3.11729 -0.00009 -0.00724 0.00000 -0.00723 -3.12452 D28 0.01796 -0.00011 -0.00358 0.00000 -0.00358 0.01438 D29 -3.13656 -0.00015 -0.00487 0.00000 -0.00486 -3.14142 D30 0.94219 -0.00006 -0.02268 0.00000 -0.02268 0.91951 D31 3.06179 -0.00051 -0.02539 0.00000 -0.02540 3.03639 D32 -1.10937 0.00010 -0.02336 0.00000 -0.02336 -1.13273 D33 3.07100 0.00005 -0.01910 0.00000 -0.01910 3.05190 D34 -1.09259 -0.00040 -0.02181 0.00000 -0.02181 -1.11440 D35 1.01944 0.00021 -0.01978 0.00000 -0.01978 0.99966 D36 -1.12393 -0.00002 -0.01925 0.00000 -0.01925 -1.14319 D37 0.99566 -0.00047 -0.02197 0.00000 -0.02197 0.97370 D38 3.10769 0.00014 -0.01994 0.00000 -0.01994 3.08776 D39 -1.10252 0.00083 0.04782 0.00000 0.04782 -1.05470 D40 1.03262 0.00083 0.04355 0.00000 0.04354 1.07616 D41 3.09669 0.00025 0.04279 0.00000 0.04279 3.13948 D42 3.07050 0.00070 0.04566 0.00000 0.04566 3.11616 D43 -1.07756 0.00071 0.04139 0.00000 0.04138 -1.03617 D44 0.98652 0.00013 0.04063 0.00000 0.04063 1.02715 D45 0.96465 0.00079 0.04556 0.00000 0.04557 1.01022 D46 3.09979 0.00079 0.04129 0.00000 0.04129 3.14107 D47 -1.11933 0.00022 0.04053 0.00000 0.04053 -1.07879 D48 -0.01501 -0.00011 -0.00626 0.00000 -0.00627 -0.02127 D49 3.13435 0.00012 -0.00039 0.00000 -0.00039 3.13396 D50 2.06300 0.00052 -0.00272 0.00000 -0.00272 2.06028 D51 -1.07082 0.00075 0.00315 0.00000 0.00315 -1.06767 D52 -2.11750 -0.00023 -0.00192 0.00000 -0.00192 -2.11942 D53 1.03186 0.00001 0.00395 0.00000 0.00395 1.03581 D54 1.02080 -0.00057 -0.01200 0.00000 -0.01201 1.00880 D55 3.11554 -0.00062 -0.01101 0.00000 -0.01101 3.10453 D56 -1.08100 -0.00040 -0.00724 0.00000 -0.00724 -1.08824 D57 -1.12686 0.00022 -0.00443 0.00000 -0.00443 -1.13130 D58 0.96788 0.00017 -0.00344 0.00000 -0.00344 0.96444 D59 3.05452 0.00039 0.00033 0.00000 0.00033 3.05485 D60 3.09582 0.00005 -0.00810 0.00000 -0.00810 3.08771 D61 -1.09263 0.00001 -0.00711 0.00000 -0.00711 -1.09974 D62 0.99401 0.00022 -0.00334 0.00000 -0.00334 0.99068 D63 2.38692 -0.00038 -0.00888 0.00000 -0.00888 2.37803 D64 -0.79928 0.00012 0.00587 0.00000 0.00587 -0.79341 D65 -1.74119 -0.00005 -0.01452 0.00000 -0.01452 -1.75571 D66 1.35579 0.00045 0.00023 0.00000 0.00023 1.35603 D67 0.32574 0.00014 -0.00890 0.00000 -0.00890 0.31684 D68 -2.86047 0.00064 0.00586 0.00000 0.00586 -2.85461 D69 -0.01097 -0.00020 -0.00071 0.00000 -0.00071 -0.01168 D70 -3.13864 -0.00015 0.00069 0.00000 0.00069 -3.13795 D71 3.10557 -0.00002 -0.00216 0.00000 -0.00216 3.10341 D72 -0.02210 0.00003 -0.00076 0.00000 -0.00076 -0.02286 D73 2.86511 0.00008 -0.00084 0.00000 -0.00084 2.86427 D74 -0.27651 0.00007 -0.00225 0.00000 -0.00225 -0.27876 D75 -0.29112 0.00003 -0.00230 0.00000 -0.00230 -0.29342 D76 2.85045 0.00002 -0.00371 0.00000 -0.00371 2.84673 D77 3.13262 -0.00003 -0.00319 0.00000 -0.00319 3.12943 D78 -0.02516 -0.00008 -0.00565 0.00000 -0.00565 -0.03081 D79 -0.00895 -0.00002 -0.00180 0.00000 -0.00180 -0.01074 D80 3.11646 -0.00007 -0.00425 0.00000 -0.00425 3.11221 D81 -3.13589 0.00004 0.00323 0.00000 0.00323 -3.13266 D82 -0.00482 0.00009 0.00490 0.00000 0.00490 0.00008 D83 0.00568 0.00002 0.00185 0.00000 0.00185 0.00752 D84 3.13675 0.00008 0.00352 0.00000 0.00352 3.14027 D85 0.00657 -0.00001 0.00002 0.00000 0.00002 0.00659 D86 3.13923 -0.00002 -0.00052 0.00000 -0.00052 3.13870 D87 -3.11908 0.00004 0.00247 0.00000 0.00247 -3.11660 D88 0.01358 0.00003 0.00193 0.00000 0.00193 0.01552 D89 3.13716 0.00003 0.00205 0.00000 0.00205 3.13921 D90 -0.00084 0.00003 0.00175 0.00000 0.00174 0.00090 D91 0.00451 0.00004 0.00256 0.00000 0.00256 0.00707 D92 -3.13350 0.00004 0.00225 0.00000 0.00225 -3.13125 D93 -3.14038 -0.00003 -0.00200 0.00000 -0.00200 3.14081 D94 0.00618 -0.00005 -0.00303 0.00000 -0.00303 0.00316 D95 -0.00238 -0.00003 -0.00170 0.00000 -0.00170 -0.00407 D96 -3.13900 -0.00006 -0.00272 0.00000 -0.00272 3.14146 D97 -0.00009 0.00000 -0.00011 0.00000 -0.00012 -0.00021 D98 -3.13115 -0.00005 -0.00176 0.00000 -0.00176 -3.13291 D99 3.13652 0.00003 0.00091 0.00000 0.00090 3.13743 D100 0.00547 -0.00002 -0.00074 0.00000 -0.00074 0.00473 D101 -3.12913 0.00006 0.00268 0.00000 0.00269 -3.12644 D102 0.01649 0.00001 -0.00223 0.00000 -0.00223 0.01426 D103 0.00512 -0.00016 -0.00288 0.00000 -0.00287 0.00225 D104 -3.13244 -0.00021 -0.00779 0.00000 -0.00779 -3.14023 D105 -0.01012 0.00006 -0.00315 0.00000 -0.00315 -0.01327 D106 3.12943 -0.00006 -0.00354 0.00000 -0.00354 3.12589 D107 3.13899 0.00029 0.00255 0.00000 0.00255 3.14154 D108 -0.00465 0.00017 0.00216 0.00000 0.00216 -0.00249 D109 3.13860 0.00007 0.00177 0.00000 0.00177 3.14037 D110 -0.00251 0.00005 0.00185 0.00000 0.00185 -0.00067 D111 -0.00705 0.00012 0.00672 0.00000 0.00672 -0.00033 D112 3.13502 0.00010 0.00680 0.00000 0.00680 -3.14136 D113 3.14114 0.00005 0.00018 0.00000 0.00018 3.14132 D114 0.00177 -0.00004 -0.00134 0.00000 -0.00134 0.00043 D115 -0.00093 0.00007 0.00010 0.00000 0.00010 -0.00083 D116 -3.14031 -0.00003 -0.00142 0.00000 -0.00142 3.14146 D117 0.00152 -0.00007 -0.00087 0.00000 -0.00087 0.00065 D118 -3.13902 -0.00010 -0.00066 0.00000 -0.00066 -3.13967 D119 3.14088 0.00002 0.00066 0.00000 0.00066 3.14153 D120 0.00034 -0.00001 0.00088 0.00000 0.00087 0.00121 D121 3.14091 -0.00017 -0.00066 0.00000 -0.00066 3.14025 D122 0.00133 -0.00005 -0.00029 0.00000 -0.00029 0.00105 D123 -0.00172 -0.00014 -0.00087 0.00000 -0.00088 -0.00259 D124 -3.14129 -0.00002 -0.00050 0.00000 -0.00050 3.14139 Item Value Threshold Converged? Maximum Force 0.002733 0.000002 NO RMS Force 0.000520 0.000001 NO Maximum Displacement 0.266437 0.000006 NO RMS Displacement 0.062884 0.000004 NO Predicted change in Energy=-2.092305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969326 7.946640 6.682344 2 9 0 -2.012956 10.799205 2.803073 3 9 0 2.378467 9.396093 -0.044084 4 8 0 1.081079 8.424387 4.465525 5 7 0 1.120427 11.193642 5.093177 6 7 0 2.118411 10.922247 5.959211 7 7 0 2.726172 12.580497 4.549630 8 7 0 -0.485936 7.380694 6.491325 9 7 0 3.762963 4.236714 11.990145 10 6 0 3.055463 11.778069 5.593706 11 6 0 1.500805 12.179130 4.260981 12 6 0 -0.106369 10.431192 5.116460 13 6 0 -0.055870 9.193435 4.179793 14 6 0 -1.352872 8.340688 4.376284 15 6 0 -1.368337 7.122958 3.445488 16 6 0 -1.472660 7.885268 5.804385 17 6 0 -2.188925 7.254561 8.041266 18 6 0 -0.865512 7.024644 7.767012 19 6 0 2.980151 4.713361 11.274988 20 6 0 0.122691 6.438438 8.682033 21 6 0 -0.117690 6.367953 10.062036 22 6 0 0.813291 5.800729 10.915473 23 6 0 2.015268 5.296896 10.397932 24 6 0 2.271274 5.369370 9.022239 25 6 0 1.330503 5.935790 8.177534 26 6 0 0.062736 9.652554 2.731764 27 6 0 1.180852 9.307230 1.971880 28 6 0 1.290205 9.743659 0.660774 29 6 0 0.318590 10.524324 0.054505 30 6 0 -0.802152 10.874606 0.799444 31 6 0 -0.909420 10.437254 2.109269 32 1 0 4.007733 11.828860 6.104741 33 1 0 0.859936 12.571372 3.483652 34 1 0 0.913350 7.997206 5.327300 35 1 0 -2.213119 8.975350 4.146452 36 1 0 -2.741055 7.037395 8.944512 37 1 0 -1.033065 6.774974 10.478896 38 1 0 0.620240 5.752849 11.981741 39 1 0 3.201486 4.979427 8.622850 40 1 0 1.522631 5.985790 7.111637 41 1 0 1.959699 8.698427 2.413877 42 1 0 0.438629 10.847255 -0.973529 43 1 0 -1.595120 11.481931 0.377230 44 1 0 -0.936385 11.084632 4.843552 45 1 0 -0.246338 10.104269 6.148019 46 1 0 -0.486468 6.502558 3.621128 47 1 0 -2.262177 6.519840 3.623082 48 1 0 -1.370659 7.438648 2.399229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909228 0.000000 3 F 8.714622 5.418452 0.000000 4 O 4.642015 4.239878 4.792077 0.000000 5 N 5.458438 3.901058 5.586171 2.839765 0.000000 6 N 5.938200 5.200437 6.199704 3.089734 1.348941 7 N 7.645900 5.355632 5.600316 4.470643 2.190257 8 N 2.554214 5.255589 7.414729 2.765628 4.367355 9 N 9.341307 12.681870 13.166575 9.019369 10.146428 10 C 7.222400 5.868107 6.157663 4.051933 2.082414 11 C 6.615062 4.046753 5.200882 3.783662 1.344777 12 C 4.101403 3.020309 5.820400 2.420953 1.444611 13 C 4.038004 2.881673 4.879366 1.402045 2.493747 14 C 2.843608 2.992493 5.880172 2.437025 3.843240 15 C 3.703897 3.787219 5.602035 2.955306 5.047702 16 C 1.736257 4.217917 7.163683 2.933390 4.263244 17 C 1.713088 6.327254 9.529959 4.984711 5.929536 18 C 2.540199 6.340712 8.784099 4.080235 5.336093 19 C 8.181854 11.564686 12.264232 7.984170 9.146988 20 C 3.979195 7.624923 9.485851 4.758303 6.040474 21 C 4.695359 8.713241 10.841314 6.081685 7.036317 22 C 6.068979 9.938988 11.639945 6.968294 7.942101 23 C 6.758174 10.207051 11.223682 6.771068 7.982028 24 C 6.291368 9.301385 9.920897 5.613674 7.119277 25 C 4.976710 7.982253 8.981477 4.475973 6.099376 26 C 5.264088 2.372423 3.624047 2.356129 3.011633 27 C 6.423679 3.621779 2.346549 2.647193 3.647561 28 C 7.591586 4.076088 1.342364 4.032412 4.666634 29 C 7.834736 3.614732 2.350685 4.944515 5.145789 30 C 6.919403 2.342277 3.607476 4.794819 4.715320 31 C 5.599945 1.352835 4.065852 3.683160 3.687290 32 H 8.005286 6.943335 6.810354 4.779410 3.124627 33 H 6.803163 3.443439 4.983297 4.267372 2.134612 34 H 4.112648 4.773489 5.740664 0.976357 3.211681 35 H 2.839162 2.274023 6.230592 3.355162 4.114564 36 H 2.448722 7.238689 10.609798 6.049279 6.856982 37 H 4.419923 8.721978 11.368463 6.584133 7.291648 38 H 6.766189 10.800342 12.687989 7.990181 8.792311 39 H 7.116799 9.743204 9.762175 5.800623 7.443511 40 H 4.920051 7.364311 7.972890 3.625415 5.599792 41 H 6.563557 4.510735 2.589146 2.248629 3.756211 42 H 8.867925 4.502810 2.594747 5.988851 6.114716 43 H 7.358069 2.554489 4.507508 5.764094 5.449538 44 H 4.166653 2.324657 6.142344 3.360054 2.074770 45 H 3.515043 3.846107 6.762637 2.723018 2.041438 46 H 4.197736 4.632554 5.478520 2.619855 5.172553 47 H 3.448898 4.364344 6.576968 3.938829 5.953790 48 H 4.599876 3.445139 4.884395 3.354442 5.250033 6 7 8 9 10 6 N 0.000000 7 N 2.259665 0.000000 8 N 4.428133 6.412937 0.000000 9 N 9.152763 11.227419 7.627239 0.000000 10 C 1.320641 1.357358 5.717004 9.913981 0.000000 11 C 2.201176 1.321339 5.652129 11.311026 2.086616 12 C 2.429200 3.600569 3.367471 10.029498 3.469730 13 C 3.298881 4.398719 2.968866 10.007706 4.284843 14 C 4.606508 5.885969 2.479227 10.049142 5.721112 15 C 5.736794 6.911502 3.181538 10.376503 6.771625 16 C 4.705635 6.422598 1.303881 8.887482 5.975130 17 C 6.028268 8.044582 2.306165 7.754097 7.345494 18 C 5.230990 7.356578 1.377762 6.857856 6.533939 19 C 8.218901 10.353104 6.481655 1.162514 9.066020 20 C 5.612593 7.847278 2.461194 5.389135 6.830123 21 C 6.524945 8.778944 3.729775 4.829002 7.700923 22 C 7.245538 9.494647 4.874153 3.507368 8.311265 23 C 7.166412 9.367971 5.085255 2.591055 8.134384 24 C 6.343496 8.497736 4.248900 3.509489 7.310349 25 C 5.514209 7.698163 2.868885 4.831120 6.616938 26 C 4.031666 4.355614 4.426814 11.346393 4.654561 27 C 4.402966 4.443769 5.187977 11.521418 4.768316 28 C 5.490758 5.023231 6.537095 12.837275 5.620389 29 C 6.185729 5.498222 7.208490 13.923263 6.304371 30 C 5.929178 5.424299 6.686174 13.788897 6.219517 31 C 4.921893 4.875077 5.359507 12.566208 5.446043 32 H 2.100634 2.150751 6.334720 9.609296 1.081921 33 H 3.229825 2.149239 6.148220 12.257835 3.146744 34 H 3.226042 4.989755 1.921729 8.164257 4.353682 35 H 5.083174 6.128313 3.320319 10.940373 6.140662 36 H 6.900616 8.940443 3.349857 7.708563 8.203749 37 H 6.896320 9.110004 4.070254 5.632808 8.100130 38 H 8.077008 10.309608 5.832510 3.489332 9.112660 39 H 6.601904 8.636742 4.889434 3.493645 7.444365 40 H 5.104081 7.176528 2.522873 5.646078 6.180954 41 H 4.188073 4.496597 4.933876 10.717443 4.560286 42 H 7.133735 6.224328 8.282264 14.926731 7.130414 43 H 6.727709 6.106499 7.445307 14.699049 6.994801 44 H 3.256201 3.967155 4.078874 10.956809 4.120490 45 H 2.509338 4.185973 2.755563 9.199627 3.743095 46 H 5.637878 6.937183 3.001525 9.655680 6.653372 47 H 6.635377 7.904029 3.481799 10.560432 7.733668 48 H 6.081327 6.917142 4.187045 11.339847 6.973221 11 12 13 14 15 11 C 0.000000 12 C 2.523914 0.000000 13 C 3.368116 1.553041 0.000000 14 C 4.784392 2.543981 1.564609 0.000000 15 C 5.870424 3.915242 2.559033 1.532804 0.000000 16 C 5.446176 2.970137 2.521486 1.503738 2.481208 17 C 7.221914 4.794008 4.818727 3.912895 4.670317 18 C 6.667866 4.382498 4.269346 3.669677 4.351789 19 C 10.349998 8.952522 8.923579 8.917662 9.274512 20 C 7.375666 5.357972 5.281293 4.933084 5.487544 21 C 8.369082 6.400683 6.525944 6.143706 6.775902 22 C 9.243319 7.477667 7.591790 7.341979 7.893571 23 C 9.235366 7.665265 7.624820 7.541173 7.944795 24 C 8.344820 6.821314 6.594570 6.599096 6.886362 25 C 7.372088 5.625248 5.340058 5.237704 5.575425 26 C 3.284834 2.514289 1.523695 2.535623 2.992696 27 C 3.686484 3.578912 2.533241 3.624240 3.666187 28 C 4.351708 4.719774 3.807645 4.770660 4.657312 29 C 4.672307 5.080615 4.350803 5.122482 5.090558 30 C 4.357480 4.395152 3.848381 4.417898 4.625687 31 C 3.670583 3.112575 2.561777 3.119551 3.602867 32 H 3.131585 4.456008 5.211886 6.625028 7.623599 33 H 1.081114 2.860102 3.568441 4.857160 5.886584 34 H 4.355529 2.647370 1.920189 2.481567 3.084092 35 H 4.906175 2.738391 2.168500 1.093455 2.153222 36 H 8.146550 5.754424 5.878883 4.949174 5.668416 37 H 8.619041 6.556098 6.817812 6.308377 7.049988 38 H 10.083780 8.339480 8.553663 8.272428 8.871260 39 H 8.588011 7.277253 6.936064 7.076269 7.230704 40 H 6.817931 5.137701 4.623458 4.614783 4.805361 41 H 3.967073 3.817731 2.725071 3.866800 3.823891 42 H 5.504743 6.128466 5.434738 6.173560 6.055016 43 H 5.015412 5.077473 4.697445 5.091024 5.335381 44 H 2.734449 1.091050 2.189180 2.814433 4.223272 45 H 3.304311 1.091138 2.177111 2.733804 4.177412 46 H 6.048316 4.220741 2.781787 2.167864 1.092445 47 H 6.826017 4.709178 3.510815 2.170169 1.092813 48 H 5.846674 4.235220 2.824598 2.173186 1.092851 16 17 18 19 20 16 C 0.000000 17 C 2.431968 0.000000 18 C 2.227377 1.370948 0.000000 19 C 7.734081 6.605603 5.695353 0.000000 20 C 3.594346 2.533812 1.468825 4.226628 0.000000 21 C 4.718663 3.026482 2.501522 3.715581 1.402554 22 C 5.974454 4.403179 3.772155 2.450899 2.423191 23 C 6.321866 5.202073 4.266820 1.428544 2.798084 24 C 5.540882 4.940610 3.762307 2.451068 2.423852 25 C 4.158128 3.760864 2.485280 3.716166 1.402136 26 C 3.862866 6.245891 5.755109 10.290462 6.763124 27 C 4.873519 7.239219 6.556017 10.530381 7.373997 28 C 6.127297 8.530628 7.908147 11.866817 8.753752 29 C 6.575280 8.987065 8.551761 12.913188 9.548146 30 C 5.868148 8.214126 7.960731 12.728070 9.092312 31 C 4.525898 6.852391 6.607412 11.484864 7.762539 32 H 6.758464 7.941845 7.042169 8.855376 7.126895 33 H 5.725939 7.637793 7.217378 11.267145 8.073387 34 H 2.435813 4.188227 3.172132 7.101428 3.782741 35 H 2.117853 4.258084 4.327789 9.795439 5.697669 36 H 3.491148 1.080676 2.214571 6.600337 2.937462 37 H 4.824630 2.740083 2.728502 4.581475 2.162810 38 H 6.862010 5.066941 4.646382 2.673801 3.406708 39 H 6.183470 5.879711 4.632045 2.674624 3.407520 40 H 3.780039 4.031084 2.685510 4.590961 2.151945 41 H 4.892633 7.138861 6.280082 9.769410 6.911725 42 H 7.639797 10.053756 9.628613 13.932341 10.619198 43 H 6.511911 8.772726 8.660751 13.620124 9.866988 44 H 3.383300 5.144286 5.003513 9.863859 6.119044 45 H 2.558499 3.934319 3.533922 8.109126 4.471659 46 H 2.766056 4.795986 4.195784 8.590707 5.097837 47 H 2.691805 4.479457 4.402006 9.449710 5.593497 48 H 3.435834 5.704036 5.407371 10.253576 6.534840 21 22 23 24 25 21 C 0.000000 22 C 1.384494 0.000000 23 C 2.410290 1.402300 0.000000 24 C 2.790250 2.428194 1.401187 0.000000 25 C 2.415652 2.789635 2.409825 1.385427 0.000000 26 C 8.034552 9.075956 9.030741 7.924227 6.714014 27 C 8.704951 9.613455 9.368959 8.148823 7.063933 28 C 10.087679 10.996954 10.729011 9.487412 8.426338 29 C 10.845111 11.854017 11.712865 10.526480 9.384147 30 C 10.323469 11.431882 11.453370 10.361850 9.131065 31 C 8.968419 10.100214 10.182290 9.142725 7.880627 32 H 7.905744 8.347812 8.066471 7.297402 6.796491 33 H 9.094685 10.053644 10.102479 9.194381 8.141555 34 H 5.112262 6.005181 5.849547 4.733080 3.542214 35 H 6.795842 8.065794 8.395909 7.542292 6.168129 36 H 2.929002 4.248223 5.269191 5.283161 4.287117 37 H 1.085058 2.132787 3.388747 3.875079 3.403962 38 H 2.146664 1.084660 2.159269 3.410517 3.874266 39 H 3.875072 3.410885 2.158429 1.084832 2.147909 40 H 3.397286 3.873833 3.393671 2.142624 1.084227 41 H 8.260810 9.054726 8.678632 7.406089 6.422445 42 H 11.922974 12.921152 12.751565 11.544747 10.424005 43 H 11.051291 12.211923 12.316819 11.271583 10.008182 44 H 7.081659 8.237064 8.547590 7.772691 6.539480 45 H 5.412590 6.509369 6.803489 6.084306 4.897099 46 H 6.452860 7.442406 7.323754 6.169380 4.937960 47 H 6.788374 7.946986 8.104981 7.143294 5.830223 48 H 7.838043 8.943088 8.945996 7.836443 6.553142 26 27 28 29 30 26 C 0.000000 27 C 1.395298 0.000000 28 C 2.409146 1.386156 0.000000 29 C 2.827218 2.429226 1.386015 0.000000 30 C 2.444444 2.786320 2.382484 1.390573 0.000000 31 C 1.395830 2.380140 2.723521 2.395338 1.385072 32 H 5.628169 5.606284 6.431936 7.205341 7.224387 33 H 3.117749 3.611518 4.018673 4.030199 3.584205 34 H 3.193827 3.612003 4.996858 5.877282 5.632394 35 H 2.763957 4.044495 5.001353 5.054987 4.098837 36 H 7.300584 8.315714 9.601835 10.027578 9.210085 37 H 8.336624 9.147846 10.516949 11.160311 10.514376 38 H 10.053884 10.636975 12.022467 12.849783 12.381412 39 H 8.148298 8.188299 9.473413 10.605353 10.582436 40 H 5.895739 6.129101 7.469219 8.476504 8.315584 41 H 2.147063 1.082868 2.148045 3.404963 3.869104 42 H 3.911240 3.405584 2.148034 1.084226 2.164190 43 H 3.411589 3.870175 3.380398 2.164128 1.084392 44 H 2.740207 3.986019 4.924585 4.982356 4.051782 45 H 3.459822 4.484672 5.709717 6.134044 5.432274 46 H 3.318895 3.655976 4.735504 5.435395 5.213095 47 H 4.001695 4.727627 5.638058 5.952394 5.391530 48 H 2.658304 3.191306 3.926258 4.227611 3.832535 31 32 33 34 35 31 C 0.000000 32 H 6.486814 0.000000 33 H 3.094189 4.162938 0.000000 34 H 4.430807 4.986100 4.932027 0.000000 35 H 2.826111 7.118736 4.776436 3.482238 0.000000 36 H 7.850762 8.750346 8.568140 5.230691 5.201516 37 H 9.136643 8.371657 9.279824 5.641040 6.806911 38 H 11.034003 9.106708 10.898038 7.028843 8.933320 39 H 9.440030 7.342046 9.462127 5.020279 8.082295 40 H 7.124191 6.428922 7.547936 2.756968 5.628999 41 H 3.368701 5.255144 4.165765 3.174050 4.526688 42 H 3.389540 7.987738 4.797555 6.931709 6.062177 43 H 2.135765 8.019770 4.106585 6.552781 4.568578 44 H 2.810005 5.156430 2.699351 3.631492 2.562239 45 H 4.106344 4.590556 3.795957 2.541294 3.024724 46 H 4.236324 7.398355 6.217894 2.665424 3.061370 47 H 4.412223 8.582313 6.810879 3.894989 2.511146 48 H 3.047697 7.869681 5.700560 3.755301 2.474667 36 37 38 39 40 36 H 0.000000 37 H 2.310937 0.000000 38 H 4.708835 2.456970 0.000000 39 H 6.297022 4.959871 4.306177 0.000000 40 H 4.758605 4.300329 4.958476 2.472870 0.000000 41 H 8.216161 8.814809 10.100229 7.343320 5.442278 42 H 11.090218 12.243668 13.922104 11.582542 9.496252 43 H 9.719330 11.158630 13.129923 11.544706 9.234727 44 H 6.037784 7.095041 9.044597 8.287255 6.098292 45 H 4.842489 5.519026 7.329265 6.654043 4.584723 46 H 5.805826 6.884908 8.466801 6.398293 4.060441 47 H 5.367942 6.969792 8.874897 7.564533 5.174939 48 H 6.699232 8.113905 9.931270 8.104674 5.717404 41 42 43 44 45 41 H 0.000000 42 H 4.290178 0.000000 43 H 4.953035 2.522598 0.000000 44 H 4.470413 5.982093 4.532086 0.000000 45 H 4.559255 7.192889 6.084338 1.771697 0.000000 46 H 3.501861 6.390858 6.045340 4.763627 4.406264 47 H 4.902311 6.866564 5.966814 4.907606 4.825665 48 H 3.560694 5.125194 4.526257 4.410953 4.735299 46 47 48 46 H 0.000000 47 H 1.775793 0.000000 48 H 1.775132 1.771109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308780 0.0724978 0.0654838 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7111913643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000582 0.004274 -0.003214 Rot= 1.000000 -0.000029 -0.000060 -0.000213 Ang= -0.03 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3533. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1098 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3533. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3123 1502. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75081964 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000269216 0.000199353 -0.000061987 2 9 0.000181645 0.000182844 0.000012874 3 9 0.000269646 -0.000095422 -0.000157129 4 8 0.000283121 0.000431122 0.000243250 5 7 0.000828460 0.000029103 0.000337407 6 7 -0.000074776 -0.000463539 0.000201704 7 7 0.000215535 0.000242834 -0.000163220 8 7 0.000367994 0.000231346 -0.000046424 9 7 -0.000013512 0.000109114 -0.000123097 10 6 -0.000733822 0.000147099 -0.000411043 11 6 -0.000251877 -0.000067196 0.000284733 12 6 0.000061918 -0.000293693 -0.000321901 13 6 -0.000591552 0.000102893 -0.000133666 14 6 0.000403549 0.000156781 0.000157702 15 6 0.000034475 -0.000039646 0.000081217 16 6 -0.000782311 -0.000053751 -0.000065359 17 6 0.000001994 -0.000109139 -0.000158597 18 6 0.000230113 -0.000007352 -0.000014322 19 6 0.000060609 -0.000221971 0.000275301 20 6 0.000159777 -0.000046167 -0.000039251 21 6 0.000026033 -0.000006559 -0.000257892 22 6 0.000258941 -0.000099224 -0.000084855 23 6 -0.000096032 0.000114272 -0.000062800 24 6 -0.000027719 -0.000017562 0.000210276 25 6 -0.000338523 0.000154811 0.000051742 26 6 -0.000085008 -0.000291926 -0.000141443 27 6 0.000075222 0.000050093 0.000101824 28 6 -0.000532173 0.000237157 0.000311457 29 6 0.000299923 -0.000137414 -0.000183457 30 6 -0.000032205 -0.000049956 0.000134585 31 6 -0.000175597 0.000179013 0.000041933 32 1 -0.000058599 -0.000024810 -0.000027290 33 1 0.000087437 0.000046927 -0.000085024 34 1 -0.000136473 -0.000617351 0.000163312 35 1 0.000049809 0.000036796 0.000002843 36 1 -0.000039398 0.000023784 -0.000064905 37 1 -0.000017205 0.000002911 -0.000025983 38 1 0.000047290 -0.000016973 -0.000022663 39 1 -0.000037878 0.000015168 0.000054504 40 1 -0.000016713 0.000025624 -0.000025001 41 1 0.000006005 -0.000008496 -0.000030077 42 1 -0.000044900 0.000013777 0.000041774 43 1 0.000000196 0.000003109 -0.000014217 44 1 -0.000024050 0.000171566 -0.000205675 45 1 -0.000067200 -0.000067221 0.000142702 46 1 0.000004008 -0.000047164 -0.000013817 47 1 -0.000039698 -0.000077256 0.000023022 48 1 -0.000005695 -0.000047712 0.000066935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828460 RMS 0.000209486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842727 RMS 0.000170963 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= -1.98D-04 DEPred=-2.09D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 4.2426D-01 5.5158D-01 Trust test= 9.48D-01 RLast= 1.84D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00333 0.00499 0.00705 0.00842 Eigenvalues --- 0.01107 0.01177 0.01300 0.01488 0.01641 Eigenvalues --- 0.01705 0.01721 0.01756 0.01802 0.01950 Eigenvalues --- 0.02014 0.02080 0.02088 0.02141 0.02149 Eigenvalues --- 0.02181 0.02183 0.02185 0.02189 0.02213 Eigenvalues --- 0.02218 0.02219 0.02236 0.02243 0.02252 Eigenvalues --- 0.02263 0.02269 0.02280 0.02354 0.02478 Eigenvalues --- 0.02498 0.02532 0.02562 0.04210 0.04508 Eigenvalues --- 0.04930 0.05387 0.05463 0.05593 0.05630 Eigenvalues --- 0.05902 0.06741 0.07271 0.09572 0.12682 Eigenvalues --- 0.15650 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16422 0.16572 Eigenvalues --- 0.17505 0.18732 0.20148 0.21901 0.22033 Eigenvalues --- 0.22337 0.22801 0.23169 0.23509 0.23706 Eigenvalues --- 0.23757 0.24246 0.24622 0.24870 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25119 Eigenvalues --- 0.26023 0.26313 0.27438 0.29175 0.29601 Eigenvalues --- 0.30687 0.30908 0.33457 0.34260 0.34434 Eigenvalues --- 0.34491 0.34562 0.34616 0.34656 0.35335 Eigenvalues --- 0.35412 0.35419 0.35454 0.35478 0.35501 Eigenvalues --- 0.35627 0.35741 0.35835 0.35852 0.35956 Eigenvalues --- 0.36997 0.39338 0.41083 0.41732 0.42455 Eigenvalues --- 0.42965 0.43080 0.44975 0.45513 0.45929 Eigenvalues --- 0.46743 0.46779 0.47005 0.47080 0.47638 Eigenvalues --- 0.47820 0.48133 0.48218 0.49333 0.52224 Eigenvalues --- 0.52347 0.53967 0.54429 0.56928 0.59352 Eigenvalues --- 0.62617 0.63815 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.19826802D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.62116 -0.45733 -0.20798 -0.71354 Iteration 1 RMS(Cart)= 0.02480878 RMS(Int)= 0.00013025 Iteration 2 RMS(Cart)= 0.00021063 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28105 -0.00040 -0.00032 -0.00280 -0.00312 3.27793 R2 3.23727 0.00004 -0.00042 0.00028 -0.00014 3.23712 R3 2.55649 -0.00009 -0.00053 -0.00054 -0.00107 2.55542 R4 2.53670 0.00033 0.00097 0.00132 0.00229 2.53899 R5 2.64948 0.00030 0.00089 0.00115 0.00204 2.65152 R6 1.84505 0.00044 0.00049 0.00270 0.00319 1.84824 R7 2.54913 -0.00038 0.00043 -0.00163 -0.00121 2.54792 R8 2.54126 -0.00004 -0.00085 -0.00006 -0.00091 2.54035 R9 2.72992 -0.00004 0.00098 0.00045 0.00144 2.73136 R10 2.49565 0.00004 0.00010 0.00005 0.00014 2.49579 R11 2.56503 -0.00007 0.00013 -0.00008 0.00004 2.56508 R12 2.49697 -0.00024 0.00119 -0.00092 0.00027 2.49724 R13 2.46398 0.00010 0.00024 0.00090 0.00115 2.46512 R14 2.60359 -0.00022 0.00017 -0.00023 -0.00006 2.60353 R15 2.19683 -0.00013 0.00021 -0.00006 0.00015 2.19698 R16 2.04454 -0.00007 0.00020 -0.00046 -0.00026 2.04427 R17 2.04301 0.00003 -0.00007 -0.00004 -0.00011 2.04290 R18 2.93482 -0.00038 -0.00004 -0.00128 -0.00132 2.93350 R19 2.06178 0.00017 -0.00031 0.00044 0.00013 2.06192 R20 2.06195 0.00016 -0.00017 0.00017 0.00000 2.06196 R21 2.95668 -0.00059 -0.00045 -0.00121 -0.00166 2.95502 R22 2.87937 -0.00009 0.00031 -0.00196 -0.00165 2.87772 R23 2.89658 0.00007 0.00000 0.00023 0.00023 2.89681 R24 2.84165 -0.00053 -0.00003 -0.00044 -0.00047 2.84118 R25 2.06633 -0.00002 -0.00025 0.00006 -0.00019 2.06614 R26 2.06442 0.00003 0.00010 0.00002 0.00012 2.06455 R27 2.06512 0.00008 -0.00016 0.00036 0.00020 2.06532 R28 2.06519 -0.00008 0.00002 -0.00022 -0.00020 2.06499 R29 2.59072 0.00013 0.00007 -0.00007 0.00000 2.59072 R30 2.04218 -0.00004 0.00011 -0.00022 -0.00010 2.04208 R31 2.77568 -0.00003 -0.00007 0.00013 0.00006 2.77574 R32 2.69956 0.00017 -0.00038 0.00049 0.00011 2.69967 R33 2.65044 -0.00019 0.00039 -0.00056 -0.00016 2.65028 R34 2.64965 -0.00033 0.00047 -0.00091 -0.00044 2.64921 R35 2.61631 0.00015 -0.00005 0.00053 0.00048 2.61680 R36 2.05046 0.00001 -0.00012 -0.00004 -0.00015 2.05031 R37 2.64996 -0.00028 0.00039 -0.00097 -0.00059 2.64938 R38 2.04971 -0.00003 -0.00002 -0.00019 -0.00021 2.04950 R39 2.64786 -0.00014 0.00032 -0.00047 -0.00015 2.64771 R40 2.61808 0.00018 -0.00009 0.00066 0.00056 2.61864 R41 2.05003 -0.00006 0.00002 -0.00031 -0.00028 2.04975 R42 2.04889 0.00002 -0.00001 0.00003 0.00002 2.04891 R43 2.63673 -0.00012 0.00023 -0.00059 -0.00036 2.63637 R44 2.63774 0.00011 0.00004 0.00029 0.00033 2.63807 R45 2.61945 -0.00011 -0.00005 -0.00054 -0.00058 2.61887 R46 2.04632 -0.00000 -0.00002 0.00015 0.00013 2.04645 R47 2.61919 -0.00018 -0.00004 -0.00051 -0.00055 2.61864 R48 2.62780 0.00012 -0.00004 0.00047 0.00042 2.62823 R49 2.04889 -0.00004 0.00004 -0.00017 -0.00014 2.04875 R50 2.61741 -0.00003 0.00010 0.00005 0.00015 2.61756 R51 2.04920 0.00001 -0.00003 0.00001 -0.00002 2.04918 A1 1.56495 -0.00019 0.00014 -0.00025 -0.00011 1.56484 A2 1.85518 0.00027 -0.00150 -0.00125 -0.00275 1.85243 A3 1.91290 0.00036 -0.00041 0.00323 0.00282 1.91572 A4 2.10801 0.00017 0.00117 0.00027 0.00143 2.10944 A5 2.26134 -0.00052 -0.00074 -0.00333 -0.00408 2.25727 A6 1.78941 -0.00056 0.00128 -0.00576 -0.00447 1.78494 A7 1.78589 -0.00041 0.00081 -0.00447 -0.00366 1.78223 A8 1.95987 -0.00010 -0.00054 0.00087 0.00033 1.96020 A9 2.00849 0.00056 -0.00146 0.00627 0.00481 2.01329 A10 2.12258 -0.00030 0.00071 -0.00341 -0.00271 2.11988 A11 2.15208 -0.00026 0.00076 -0.00285 -0.00209 2.14999 A12 1.92808 0.00005 -0.00021 0.00072 0.00050 1.92858 A13 2.14499 0.00009 -0.00023 0.00124 0.00099 2.14597 A14 2.21004 -0.00015 0.00047 -0.00197 -0.00152 2.20852 A15 1.96417 0.00030 -0.00054 0.00269 0.00214 1.96632 A16 1.90278 -0.00020 -0.00065 -0.00246 -0.00310 1.89967 A17 1.85699 -0.00001 0.00106 -0.00075 0.00032 1.85731 A18 1.92965 -0.00004 0.00048 0.00093 0.00141 1.93106 A19 1.91300 -0.00014 0.00014 -0.00157 -0.00143 1.91158 A20 1.89477 0.00009 -0.00049 0.00106 0.00058 1.89534 A21 1.91837 0.00012 -0.00050 -0.00143 -0.00194 1.91643 A22 1.92589 -0.00022 -0.00102 0.00153 0.00050 1.92639 A23 1.87112 0.00003 0.00109 -0.00087 0.00022 1.87135 A24 1.90888 -0.00018 -0.00064 -0.00030 -0.00094 1.90794 A25 1.91299 -0.00011 0.00018 0.00124 0.00142 1.91440 A26 1.92634 0.00037 0.00094 -0.00017 0.00077 1.92711 A27 1.94453 0.00041 0.00023 0.00119 0.00141 1.94594 A28 1.92876 -0.00065 -0.00148 -0.00120 -0.00268 1.92608 A29 1.88539 0.00009 0.00072 -0.00003 0.00069 1.88608 A30 1.91272 0.00004 0.00019 -0.00125 -0.00109 1.91163 A31 1.90238 -0.00010 -0.00001 0.00043 0.00043 1.90280 A32 1.88886 0.00021 0.00041 0.00090 0.00131 1.89018 A33 1.92345 0.00004 0.00061 0.00049 0.00109 1.92454 A34 1.92625 0.00001 -0.00065 0.00023 -0.00041 1.92584 A35 1.93039 0.00003 0.00016 -0.00023 -0.00008 1.93031 A36 1.89728 -0.00005 -0.00020 -0.00043 -0.00063 1.89665 A37 1.89620 -0.00003 0.00038 0.00001 0.00037 1.89657 A38 1.88943 -0.00002 -0.00027 -0.00008 -0.00036 1.88907 A39 1.98188 0.00028 0.00025 0.00016 0.00038 1.98227 A40 2.13908 0.00056 0.00071 0.00294 0.00362 2.14270 A41 2.16188 -0.00084 -0.00084 -0.00309 -0.00397 2.15791 A42 1.92711 0.00015 -0.00015 0.00110 0.00094 1.92804 A43 2.10767 -0.00014 -0.00029 -0.00117 -0.00147 2.10621 A44 2.24810 -0.00000 0.00047 0.00017 0.00064 2.24874 A45 1.99088 -0.00014 0.00032 -0.00190 -0.00158 1.98930 A46 2.08816 0.00001 -0.00011 0.00117 0.00107 2.08923 A47 2.20405 0.00013 -0.00021 0.00073 0.00052 2.20457 A48 2.11495 0.00004 -0.00029 -0.00028 -0.00056 2.11439 A49 2.09263 0.00004 -0.00005 0.00090 0.00084 2.09347 A50 2.07561 -0.00008 0.00034 -0.00062 -0.00028 2.07533 A51 2.10814 0.00007 -0.00020 0.00046 0.00026 2.10840 A52 2.09872 -0.00006 0.00042 -0.00045 -0.00003 2.09869 A53 2.07618 -0.00000 -0.00021 -0.00001 -0.00022 2.07595 A54 2.08987 0.00005 -0.00038 0.00021 -0.00017 2.08969 A55 2.09946 0.00002 -0.00045 0.00015 -0.00031 2.09915 A56 2.09382 -0.00007 0.00083 -0.00036 0.00048 2.09430 A57 2.09338 0.00005 -0.00028 0.00032 0.00004 2.09342 A58 2.09498 0.00009 -0.00052 0.00030 -0.00023 2.09475 A59 2.09483 -0.00014 0.00080 -0.00061 0.00019 2.09502 A60 2.08943 0.00009 -0.00061 0.00040 -0.00021 2.08922 A61 2.09386 -0.00008 0.00081 -0.00040 0.00040 2.09426 A62 2.09989 -0.00001 -0.00020 0.00001 -0.00019 2.09970 A63 2.10845 0.00001 0.00005 0.00018 0.00022 2.10867 A64 2.08270 -0.00003 0.00048 0.00015 0.00063 2.08333 A65 2.09200 0.00003 -0.00053 -0.00033 -0.00085 2.09115 A66 2.10060 -0.00017 0.00051 -0.00137 -0.00088 2.09972 A67 2.14005 0.00013 -0.00014 0.00062 0.00046 2.14051 A68 2.04246 0.00005 -0.00033 0.00071 0.00037 2.04283 A69 2.09487 -0.00003 0.00002 -0.00058 -0.00056 2.09431 A70 2.08658 0.00005 0.00039 0.00054 0.00092 2.08749 A71 2.10174 -0.00001 -0.00038 0.00004 -0.00035 2.10138 A72 2.07042 -0.00009 -0.00038 -0.00072 -0.00110 2.06932 A73 2.07655 -0.00004 0.00008 -0.00013 -0.00005 2.07650 A74 2.13622 0.00013 0.00029 0.00085 0.00115 2.13736 A75 2.06297 -0.00008 -0.00026 -0.00054 -0.00081 2.06216 A76 2.10006 0.00009 0.00056 0.00097 0.00153 2.10159 A77 2.12016 -0.00001 -0.00029 -0.00043 -0.00073 2.11944 A78 2.08229 0.00003 0.00005 0.00026 0.00031 2.08260 A79 2.11982 -0.00003 -0.00033 -0.00043 -0.00076 2.11906 A80 2.08107 -0.00000 0.00028 0.00017 0.00046 2.08152 A81 2.08268 0.00007 -0.00029 0.00015 -0.00015 2.08253 A82 2.05294 0.00002 0.00006 0.00054 0.00059 2.05353 A83 2.14756 -0.00010 0.00024 -0.00069 -0.00045 2.14711 A84 3.13968 0.00015 0.00080 0.00445 0.00525 3.14493 A85 3.14420 -0.00014 -0.00102 -0.00210 -0.00311 3.14109 D1 0.00322 -0.00014 -0.00027 -0.00399 -0.00425 -0.00103 D2 3.11777 -0.00004 0.00115 -0.00389 -0.00276 3.11502 D3 0.00482 0.00012 0.00018 0.00472 0.00489 0.00971 D4 -3.11274 0.00003 -0.00048 0.00052 0.00006 -3.11269 D5 1.24974 0.00019 0.00855 0.02090 0.02945 1.27918 D6 -0.85692 0.00049 0.01034 0.02121 0.03155 -0.82537 D7 -2.95536 0.00014 0.00913 0.02107 0.03020 -2.92516 D8 0.00335 0.00003 -0.00017 0.00074 0.00056 0.00392 D9 3.10291 0.00005 -0.00003 0.00469 0.00470 3.10761 D10 -0.00482 -0.00001 0.00045 -0.00108 -0.00063 -0.00545 D11 -3.13357 -0.00003 0.00115 0.00045 0.00159 -3.13198 D12 -3.09955 -0.00005 0.00018 -0.00562 -0.00542 -3.10498 D13 0.05488 -0.00007 0.00088 -0.00409 -0.00320 0.05168 D14 -1.57918 0.00006 0.00180 0.00896 0.01077 -1.56841 D15 2.55650 0.00005 0.00203 0.00772 0.00974 2.56624 D16 0.51620 0.00005 0.00235 0.00811 0.01046 0.52666 D17 1.51104 0.00010 0.00203 0.01399 0.01603 1.52706 D18 -0.63648 0.00010 0.00226 0.01275 0.01501 -0.62147 D19 -2.67678 0.00010 0.00258 0.01314 0.01573 -2.66105 D20 -0.00093 -0.00004 -0.00015 -0.00020 -0.00034 -0.00127 D21 3.13233 0.00001 -0.00002 0.00046 0.00044 3.13277 D22 -0.00183 0.00004 0.00041 -0.00041 -0.00001 -0.00184 D23 -3.13493 -0.00001 0.00028 -0.00108 -0.00081 -3.13573 D24 0.00391 -0.00002 -0.00049 0.00086 0.00037 0.00428 D25 3.13207 0.00000 -0.00122 -0.00071 -0.00193 3.13014 D26 -0.01038 0.00011 0.00029 0.00207 0.00236 -0.00802 D27 -3.12452 -0.00001 -0.00113 0.00187 0.00071 -3.12381 D28 0.01438 -0.00002 -0.00015 0.00168 0.00153 0.01591 D29 -3.14142 -0.00002 0.00027 0.00186 0.00212 -3.13930 D30 0.91951 0.00017 0.00928 -0.01408 -0.00481 0.91470 D31 3.03639 -0.00015 0.00727 -0.01328 -0.00601 3.03038 D32 -1.13273 0.00013 0.00814 -0.01291 -0.00477 -1.13751 D33 3.05190 0.00009 0.00841 -0.01469 -0.00628 3.04562 D34 -1.11440 -0.00023 0.00640 -0.01389 -0.00749 -1.12188 D35 0.99966 0.00005 0.00727 -0.01352 -0.00625 0.99342 D36 -1.14319 0.00009 0.00820 -0.01380 -0.00560 -1.14879 D37 0.97370 -0.00023 0.00619 -0.01299 -0.00680 0.96689 D38 3.08776 0.00005 0.00706 -0.01262 -0.00557 3.08219 D39 -1.05470 0.00005 -0.00311 0.00418 0.00107 -1.05363 D40 1.07616 -0.00007 -0.00379 0.00257 -0.00122 1.07494 D41 3.13948 -0.00013 -0.00370 0.00296 -0.00074 3.13873 D42 3.11616 0.00016 -0.00141 0.00518 0.00376 3.11992 D43 -1.03617 0.00004 -0.00209 0.00356 0.00147 -1.03470 D44 1.02715 -0.00001 -0.00200 0.00395 0.00195 1.02910 D45 1.01022 0.00018 -0.00181 0.00395 0.00213 1.01235 D46 3.14107 0.00006 -0.00249 0.00233 -0.00016 3.14092 D47 -1.07879 0.00000 -0.00240 0.00272 0.00032 -1.07847 D48 -0.02127 0.00006 0.00327 0.01407 0.01734 -0.00393 D49 3.13396 0.00016 0.00265 0.01850 0.02114 -3.12808 D50 2.06028 0.00015 0.00340 0.01253 0.01594 2.07622 D51 -1.06767 0.00026 0.00277 0.01697 0.01974 -1.04793 D52 -2.11942 0.00009 0.00331 0.01284 0.01616 -2.10326 D53 1.03581 0.00020 0.00269 0.01728 0.01996 1.05577 D54 1.00880 -0.00027 0.00039 -0.00149 -0.00110 1.00770 D55 3.10453 -0.00029 0.00013 -0.00157 -0.00145 3.10309 D56 -1.08824 -0.00028 -0.00054 -0.00167 -0.00221 -1.09045 D57 -1.13130 0.00025 0.00201 0.00009 0.00211 -1.12919 D58 0.96444 0.00023 0.00174 0.00002 0.00176 0.96620 D59 3.05485 0.00024 0.00107 -0.00008 0.00099 3.05584 D60 3.08771 0.00003 0.00142 -0.00053 0.00090 3.08861 D61 -1.09974 0.00001 0.00116 -0.00060 0.00055 -1.09919 D62 0.99068 0.00002 0.00049 -0.00070 -0.00022 0.99046 D63 2.37803 -0.00008 0.00382 0.00588 0.00970 2.38774 D64 -0.79341 0.00005 0.00540 0.00604 0.01143 -0.78198 D65 -1.75571 0.00002 0.00322 0.00572 0.00895 -1.74676 D66 1.35603 0.00015 0.00479 0.00589 0.01068 1.36671 D67 0.31684 0.00005 0.00355 0.00606 0.00961 0.32645 D68 -2.85461 0.00018 0.00512 0.00623 0.01135 -2.84326 D69 -0.01168 -0.00009 -0.00005 -0.00464 -0.00469 -0.01637 D70 -3.13795 -0.00009 -0.00051 -0.00483 -0.00534 3.13990 D71 3.10341 0.00001 0.00064 -0.00003 0.00061 3.10402 D72 -0.02286 0.00001 0.00019 -0.00022 -0.00003 -0.02289 D73 2.86427 0.00003 0.00017 0.00107 0.00125 2.86551 D74 -0.27876 0.00004 0.00050 0.00210 0.00260 -0.27616 D75 -0.29342 0.00002 0.00066 0.00125 0.00191 -0.29152 D76 2.84673 0.00003 0.00098 0.00228 0.00326 2.84999 D77 3.12943 0.00001 0.00047 0.00186 0.00233 3.13176 D78 -0.03081 0.00001 0.00103 0.00134 0.00236 -0.02845 D79 -0.01074 0.00001 0.00016 0.00084 0.00099 -0.00975 D80 3.11221 0.00000 0.00071 0.00031 0.00102 3.11323 D81 -3.13266 -0.00001 -0.00052 -0.00166 -0.00218 -3.13484 D82 0.00008 -0.00000 -0.00074 -0.00141 -0.00216 -0.00207 D83 0.00752 -0.00000 -0.00021 -0.00065 -0.00086 0.00667 D84 3.14027 0.00001 -0.00043 -0.00040 -0.00083 3.13944 D85 0.00659 -0.00000 0.00007 -0.00035 -0.00028 0.00631 D86 3.13870 -0.00001 0.00023 -0.00069 -0.00046 3.13824 D87 -3.11660 -0.00000 -0.00049 0.00017 -0.00031 -3.11691 D88 0.01552 -0.00000 -0.00033 -0.00016 -0.00050 0.01502 D89 3.13921 -0.00000 -0.00023 -0.00101 -0.00124 3.13797 D90 0.00090 0.00000 -0.00025 -0.00033 -0.00058 0.00032 D91 0.00707 -0.00000 -0.00038 -0.00068 -0.00106 0.00601 D92 -3.13125 0.00000 -0.00039 0.00000 -0.00039 -3.13164 D93 3.14081 0.00001 0.00018 0.00120 0.00138 -3.14100 D94 0.00316 -0.00000 0.00044 0.00067 0.00111 0.00427 D95 -0.00407 -0.00000 0.00020 0.00052 0.00071 -0.00336 D96 3.14146 -0.00001 0.00046 -0.00001 0.00045 -3.14127 D97 -0.00021 0.00000 0.00003 -0.00002 0.00001 -0.00020 D98 -3.13291 -0.00001 0.00026 -0.00028 -0.00002 -3.13293 D99 3.13743 0.00001 -0.00024 0.00051 0.00028 3.13770 D100 0.00473 -0.00000 -0.00000 0.00025 0.00025 0.00498 D101 -3.12644 0.00002 -0.00045 0.00167 0.00121 -3.12523 D102 0.01426 0.00005 0.00066 0.00272 0.00338 0.01764 D103 0.00225 -0.00008 0.00015 -0.00252 -0.00238 -0.00013 D104 -3.14023 -0.00005 0.00126 -0.00148 -0.00021 -3.14044 D105 -0.01327 0.00009 0.00066 0.00119 0.00185 -0.01142 D106 3.12589 -0.00002 0.00048 -0.00106 -0.00058 3.12531 D107 3.14154 0.00020 0.00003 0.00551 0.00554 -3.13610 D108 -0.00249 0.00008 -0.00015 0.00326 0.00311 0.00062 D109 3.14037 0.00003 -0.00020 0.00074 0.00054 3.14091 D110 -0.00067 0.00002 -0.00006 0.00010 0.00004 -0.00063 D111 -0.00033 -0.00000 -0.00134 -0.00031 -0.00165 -0.00197 D112 -3.14136 -0.00001 -0.00120 -0.00095 -0.00215 3.13968 D113 3.14132 0.00003 0.00011 0.00111 0.00121 -3.14066 D114 0.00043 -0.00001 0.00028 -0.00034 -0.00006 0.00037 D115 -0.00083 0.00004 -0.00004 0.00175 0.00171 0.00088 D116 3.14146 -0.00001 0.00014 0.00030 0.00045 -3.14128 D117 0.00065 -0.00004 0.00003 -0.00107 -0.00103 -0.00038 D118 -3.13967 -0.00007 -0.00003 -0.00216 -0.00219 3.14132 D119 3.14153 0.00001 -0.00016 0.00040 0.00025 -3.14140 D120 0.00121 -0.00002 -0.00022 -0.00069 -0.00091 0.00030 D121 3.14025 -0.00014 -0.00012 -0.00369 -0.00381 3.13644 D122 0.00105 -0.00002 0.00006 -0.00147 -0.00141 -0.00037 D123 -0.00259 -0.00011 -0.00006 -0.00262 -0.00267 -0.00527 D124 3.14139 0.00001 0.00013 -0.00040 -0.00028 3.14112 Item Value Threshold Converged? Maximum Force 0.000843 0.000002 NO RMS Force 0.000171 0.000001 NO Maximum Displacement 0.103975 0.000006 NO RMS Displacement 0.024830 0.000004 NO Predicted change in Energy=-3.907263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979857 7.932930 6.675347 2 9 0 -1.985829 10.844995 2.815073 3 9 0 2.365978 9.354842 -0.048929 4 8 0 1.070214 8.410873 4.464324 5 7 0 1.121696 11.174302 5.108112 6 7 0 2.117106 10.885830 5.970587 7 7 0 2.728144 12.568835 4.586330 8 7 0 -0.493381 7.384458 6.482485 9 7 0 3.793240 4.291735 11.981670 10 6 0 3.053257 11.747828 5.617217 11 6 0 1.502521 12.172121 4.291745 12 6 0 -0.110534 10.418923 5.118526 13 6 0 -0.063921 9.185482 4.177134 14 6 0 -1.364428 8.338712 4.369241 15 6 0 -1.384430 7.120999 3.438311 16 6 0 -1.485152 7.882139 5.796633 17 6 0 -2.194653 7.239863 8.030900 18 6 0 -0.868841 7.022783 7.757774 19 6 0 3.000086 4.756255 11.269809 20 6 0 0.124648 6.445692 8.672916 21 6 0 -0.117294 6.370304 10.052298 22 6 0 0.819477 5.814280 10.907184 23 6 0 2.028561 5.326758 10.391418 24 6 0 2.285999 5.403234 9.016287 25 6 0 1.339308 5.958529 8.170321 26 6 0 0.060187 9.647849 2.731521 27 6 0 1.169515 9.282690 1.968391 28 6 0 1.285400 9.723140 0.659520 29 6 0 0.330202 10.526786 0.057874 30 6 0 -0.780848 10.898731 0.807233 31 6 0 -0.895116 10.458248 2.115501 32 1 0 4.005351 11.788736 6.129170 33 1 0 0.862026 12.578775 3.521625 34 1 0 0.884188 7.960536 5.312360 35 1 0 -2.221731 8.977154 4.139358 36 1 0 -2.746066 7.017209 8.933181 37 1 0 -1.038672 6.764651 10.467904 38 1 0 0.624783 5.763171 11.972890 39 1 0 3.221544 5.025565 8.617972 40 1 0 1.533265 6.011266 7.104876 41 1 0 1.935586 8.653896 2.404857 42 1 0 0.454399 10.852080 -0.968844 43 1 0 -1.560123 11.526368 0.389281 44 1 0 -0.932534 11.081726 4.843664 45 1 0 -0.260163 10.087146 6.147176 46 1 0 -0.505991 6.495703 3.614174 47 1 0 -2.281326 6.522084 3.615376 48 1 0 -1.385150 7.436795 2.392193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936592 0.000000 3 F 8.707221 5.418606 0.000000 4 O 4.638980 4.240799 4.789524 0.000000 5 N 5.457605 3.875974 5.608364 2.837895 0.000000 6 N 5.932565 5.176196 6.216143 3.080620 1.348303 7 N 7.644402 5.322642 5.652127 4.477975 2.190355 8 N 2.553543 5.258577 7.397143 2.751606 4.342843 9 N 9.342923 12.663703 13.130402 8.994035 10.087254 10 C 7.216062 5.836052 6.189018 4.049307 2.078232 11 C 6.613927 4.013777 5.246339 3.789942 1.344294 12 C 4.103275 3.000694 5.828205 2.419589 1.445371 13 C 4.038891 2.881480 4.877777 1.403125 2.495558 14 C 2.844714 3.013807 5.871003 2.437567 3.842826 15 C 3.699057 3.823382 5.587169 2.956646 5.049571 16 C 1.734607 4.233072 7.153367 2.929932 4.255355 17 C 1.713012 6.343929 9.516099 4.975047 5.917827 18 C 2.540945 6.347225 8.766252 4.066147 5.312067 19 C 8.182913 11.550527 12.233680 7.962115 9.093195 20 C 3.979963 7.623799 9.463472 4.740072 6.005138 21 C 4.694663 8.711584 10.821686 6.066263 7.004175 22 C 6.068942 9.932779 11.617387 6.950944 7.902558 23 C 6.759109 10.196434 11.195542 6.749862 7.932811 24 C 6.293536 9.290658 9.889375 5.589668 7.066446 25 C 4.978794 7.975761 8.952378 4.452058 6.052170 26 C 5.266554 2.371987 3.624007 2.356453 3.017456 27 C 6.418300 3.621307 2.346553 2.645676 3.665832 28 C 7.588640 4.075035 1.343575 4.030494 4.682161 29 C 7.840634 3.614887 2.351434 4.943835 5.152731 30 C 6.932992 2.342282 3.608203 4.794808 4.710962 31 C 5.613874 1.352269 4.066571 3.683915 3.679127 32 H 7.997417 6.911449 6.839612 4.774588 3.120186 33 H 6.803669 3.408150 5.040285 4.278251 2.134693 34 H 4.097479 4.774259 5.734389 0.978047 3.228997 35 H 2.845418 2.301784 6.223462 3.356066 4.116363 36 H 2.447655 7.256800 10.596029 6.039617 6.846324 37 H 4.417756 8.724228 11.353613 6.572703 7.269085 38 H 6.765001 10.793788 12.667123 7.974165 8.755138 39 H 7.119265 9.729139 9.725729 5.774195 7.384812 40 H 4.923978 7.358762 7.940393 3.597923 5.550981 41 H 6.551218 4.510730 2.587978 2.247072 3.784501 42 H 8.874075 4.502532 2.596555 5.988157 6.121968 43 H 7.378555 2.555379 4.507974 5.764630 5.439069 44 H 4.178697 2.297967 6.148153 3.359815 2.073249 45 H 3.509465 3.828207 6.769388 2.722460 2.042326 46 H 4.190038 4.663135 5.462711 2.622033 5.174021 47 H 3.441200 4.406287 6.561180 3.939678 5.954154 48 H 4.597244 3.486470 4.869183 3.357286 5.256372 6 7 8 9 10 6 N 0.000000 7 N 2.263193 0.000000 8 N 4.397304 6.391509 0.000000 9 N 9.078802 11.150600 7.627653 0.000000 10 C 1.320716 1.357380 5.689141 9.830929 0.000000 11 C 2.202447 1.321481 5.630692 11.246459 2.083671 12 C 2.430306 3.600479 3.348870 9.994230 3.467601 13 C 3.296139 4.405695 2.956817 9.986853 4.284420 14 C 4.601434 5.889840 2.476918 10.046325 5.717994 15 C 5.731241 6.921714 3.182826 10.382774 6.771133 16 C 4.693471 6.417306 1.304488 8.888594 5.964301 17 C 6.010760 8.030999 2.304956 7.755960 7.327221 18 C 5.199331 7.331784 1.377731 6.858201 6.503144 19 C 8.150650 10.284904 6.483073 1.162592 8.990924 20 C 5.566623 7.808410 2.461956 5.389430 6.784297 21 C 6.484047 8.740429 3.730082 4.830653 7.657681 22 C 7.195447 9.445646 4.875143 3.509407 8.257149 23 C 7.103159 9.307854 5.086656 2.591191 8.066792 24 C 6.274047 8.435985 4.250924 3.507236 7.238523 25 C 5.451797 7.646568 2.870681 4.829738 6.555298 26 C 4.031756 4.369264 4.415780 11.322054 4.657856 27 C 4.414244 4.481258 5.171610 11.491706 4.789501 28 C 5.500092 5.059577 6.522302 12.805487 5.639454 29 C 6.187254 5.516068 7.199177 13.894078 6.309696 30 C 5.921024 5.420687 6.681410 13.763820 6.209450 31 C 4.911007 4.866989 5.355383 12.543837 5.432741 32 H 2.099014 2.149458 6.305639 9.513242 1.081782 33 H 3.230898 2.148510 6.130640 12.199976 3.143799 34 H 3.242020 5.016345 1.897038 8.148765 4.375086 35 H 5.081529 6.131983 3.318753 10.937774 6.138908 36 H 6.884303 8.926513 3.348935 7.712589 8.185751 37 H 6.867963 9.081320 4.070021 5.635084 8.068773 38 H 8.030959 10.261699 5.832959 3.493469 9.061356 39 H 6.524656 8.567293 4.891355 3.489958 7.363536 40 H 5.038735 7.125484 2.525930 5.643349 6.118140 41 H 4.210570 4.551232 4.913085 10.686191 4.597919 42 H 7.135925 6.243166 8.273149 14.896369 7.136710 43 H 6.714408 6.090254 7.444495 14.675896 6.975933 44 H 3.257090 3.959581 4.067970 10.926484 4.114439 45 H 2.514058 4.186287 2.733376 9.168326 3.743991 46 H 5.630855 6.948931 3.002874 9.662083 6.653213 47 H 6.628386 7.912063 3.487228 10.576848 7.731335 48 H 6.080011 6.933344 4.186703 11.343069 6.977481 11 12 13 14 15 11 C 0.000000 12 C 2.521750 0.000000 13 C 3.374447 1.552342 0.000000 14 C 4.787529 2.541841 1.563728 0.000000 15 C 5.880193 3.914362 2.559628 1.532924 0.000000 16 C 5.440113 2.963895 2.518209 1.503490 2.480154 17 C 7.209546 4.788726 4.814246 3.912095 4.665026 18 C 6.644728 4.367428 4.259830 3.668710 4.351235 19 C 10.292286 8.920765 8.905741 8.916323 9.281614 20 C 7.340653 5.336250 5.268213 4.931784 5.489485 21 C 8.334798 6.382277 6.515030 6.142239 6.775987 22 C 9.200692 7.454946 7.578850 7.340770 7.896125 23 C 9.183775 7.636050 7.608255 7.539950 7.950692 24 C 8.291741 6.789186 6.576087 6.598309 6.894678 25 C 7.326577 5.595588 5.322389 5.236761 5.582294 26 C 3.299481 2.514258 1.522821 2.534856 2.995237 27 C 3.722590 3.585094 2.531671 3.616081 3.654614 28 C 4.386081 4.723926 3.805700 4.764479 4.649818 29 C 4.691175 5.080953 4.350027 5.123214 5.095753 30 C 4.356273 4.389394 3.847784 4.425174 4.643074 31 C 3.663613 3.104074 2.561474 3.129222 3.623049 32 H 3.128462 4.454021 5.210216 6.620766 7.620907 33 H 1.081058 2.856734 3.577919 4.863506 5.902612 34 H 4.377379 2.659081 1.920454 2.467542 3.059985 35 H 4.909286 2.737630 2.168172 1.093354 2.153567 36 H 8.134282 5.750589 5.874971 4.948216 5.662015 37 H 8.593215 6.544539 6.810606 6.306939 7.047107 38 H 10.042164 8.318595 8.541683 8.270783 8.872411 39 H 8.529042 7.241352 6.915218 7.075295 7.241183 40 H 6.772798 5.106378 4.604164 4.614903 4.815408 41 H 4.015694 3.829612 2.724257 3.853341 3.800041 42 H 5.524025 6.128854 5.433902 6.174164 6.060138 43 H 5.002601 5.068876 4.697468 5.102895 5.360478 44 H 2.724532 1.091119 2.189633 2.817044 4.226888 45 H 3.301031 1.091140 2.175448 2.727174 4.171326 46 H 6.059286 4.220321 2.783390 2.168806 1.092511 47 H 6.833586 4.707138 3.510861 2.170058 1.092920 48 H 5.862615 4.236817 2.826582 2.173155 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430609 0.000000 18 C 2.228095 1.370948 0.000000 19 C 7.735901 6.606372 5.695624 0.000000 20 C 3.595530 2.534177 1.468857 4.226842 0.000000 21 C 4.718830 3.026153 2.501078 3.715581 1.402467 22 C 5.975373 4.403439 3.772225 2.450708 2.423515 23 C 6.323622 5.202648 4.267027 1.428603 2.798239 24 C 5.543710 4.941704 3.762953 2.450891 2.424059 25 C 4.160798 3.761666 2.485710 3.716244 1.401901 26 C 3.860145 6.242285 5.746068 10.270008 6.749678 27 C 4.864590 7.228055 6.540568 10.505045 7.354655 28 C 6.120063 8.521425 7.894169 11.840115 8.735189 29 C 6.574422 8.985984 8.544250 12.889329 9.535016 30 C 5.872817 8.219947 7.958689 12.707910 9.083967 31 C 4.531579 6.858480 6.605934 11.466764 7.755012 32 H 6.746680 7.921419 7.008881 8.768838 7.076625 33 H 5.722176 7.627636 7.197910 11.215948 8.043273 34 H 2.419594 4.170023 3.151593 7.087710 3.763640 35 H 2.118530 4.261809 4.329297 9.794217 5.697977 36 H 3.489404 1.080621 2.214855 6.602273 2.938600 37 H 4.823785 2.738816 2.727688 4.581295 2.162645 38 H 6.862070 5.066471 4.645938 2.673998 3.406729 39 H 6.186514 5.880728 4.632502 2.674661 3.407425 40 H 3.784509 4.032908 2.686924 4.590564 2.152133 41 H 4.878647 7.121147 6.259319 9.742286 6.887977 42 H 7.638985 10.052909 9.621245 13.907704 10.606061 43 H 6.521157 8.784709 8.663420 13.602053 9.862573 44 H 3.383916 5.148915 4.997110 9.837298 6.105212 45 H 2.546671 3.923989 3.514945 8.080161 4.448329 46 H 2.764794 4.786734 4.192719 8.598081 5.098144 47 H 2.691009 4.474324 4.405143 9.465824 5.601184 48 H 3.434901 5.699921 5.406242 10.258054 6.535232 21 22 23 24 25 21 C 0.000000 22 C 1.384750 0.000000 23 C 2.410121 1.401990 0.000000 24 C 2.790047 2.427991 1.401110 0.000000 25 C 2.415177 2.789525 2.409870 1.385725 0.000000 26 C 8.022941 9.061692 9.012233 7.903751 6.695356 27 C 8.688349 9.594499 9.345305 8.122163 7.038665 28 C 10.071411 10.977745 10.704686 9.460356 8.401627 29 C 10.833517 11.838692 11.692170 10.503765 9.364778 30 C 10.315918 11.420232 11.436619 10.343819 9.116783 31 C 8.961531 10.089597 10.167147 9.126527 7.867717 32 H 7.857896 8.286938 7.989469 7.215694 6.727956 33 H 9.063877 10.015323 10.057167 9.149175 8.103446 34 H 5.098902 5.992717 5.834655 4.714227 3.518964 35 H 6.796115 8.065742 8.395155 7.541682 6.167800 36 H 2.929394 4.249332 5.270781 5.285215 4.288710 37 H 1.084977 2.132812 3.388407 3.874801 3.403455 38 H 2.146617 1.084549 2.159190 3.410381 3.874047 39 H 3.874720 3.410644 2.158481 1.084681 2.147936 40 H 3.397138 3.873738 3.393409 2.142382 1.084239 41 H 8.240901 9.033199 8.652378 7.375676 6.392271 42 H 11.911285 12.905532 12.730385 11.521611 10.404530 43 H 11.047201 12.203145 12.302706 11.256583 9.997606 44 H 7.070500 8.220815 8.524395 7.746935 6.517289 45 H 5.393079 6.486963 6.775923 6.054236 4.867946 46 H 6.451065 7.443735 7.329489 6.178310 4.944912 47 H 6.792646 7.955278 8.119032 7.161154 5.845863 48 H 7.837223 8.944161 8.949485 7.841641 6.557035 26 27 28 29 30 26 C 0.000000 27 C 1.395105 0.000000 28 C 2.408319 1.385846 0.000000 29 C 2.827335 2.429465 1.385723 0.000000 30 C 2.444367 2.786359 2.381852 1.390797 0.000000 31 C 1.396005 2.380395 2.723034 2.395815 1.385152 32 H 5.629541 5.624439 6.448402 7.208320 7.212685 33 H 3.139671 3.656674 4.065162 4.060920 3.590195 34 H 3.191667 3.607164 4.991660 5.873855 5.630409 35 H 2.763872 4.038193 4.996572 5.056899 4.107512 36 H 7.297665 8.304967 9.593135 10.027543 9.217338 37 H 8.328983 9.135553 10.505159 11.153305 10.511216 38 H 10.040538 10.619498 12.004587 12.835358 12.370193 39 H 8.124654 8.157871 9.442077 10.578212 10.560344 40 H 5.875452 6.100656 7.441912 8.455621 8.300768 41 H 2.147504 1.082935 2.147609 3.404894 3.869199 42 H 3.911301 3.406131 2.148636 1.084154 2.163900 43 H 3.411792 3.870221 3.379595 2.163869 1.084381 44 H 2.739096 3.990280 4.926667 4.980587 4.043423 45 H 3.458657 4.489251 5.712761 6.133630 5.426304 46 H 3.321997 3.644615 4.728151 5.440232 5.228874 47 H 4.004284 4.716122 5.630753 5.959323 5.412221 48 H 2.663250 3.180133 3.919358 4.235507 3.855163 31 32 33 34 35 31 C 0.000000 32 H 6.472581 0.000000 33 H 3.092146 4.159802 0.000000 34 H 4.429943 5.006391 4.953318 0.000000 35 H 2.837172 7.116241 4.781508 3.472201 0.000000 36 H 7.857959 8.729924 8.557703 5.213343 5.205483 37 H 9.133779 8.337159 9.255674 5.630911 6.807738 38 H 11.023700 9.049018 10.859679 7.018430 8.932892 39 H 9.420354 7.249067 9.412283 5.000436 8.080983 40 H 7.111016 6.359431 7.511486 2.726548 5.629457 41 H 3.369315 5.289769 4.219523 3.168559 4.516223 42 H 3.389613 7.991770 4.828244 6.928151 6.063889 43 H 2.136107 7.999354 4.097065 6.551834 4.582499 44 H 2.798749 5.151223 2.685031 3.641700 2.566573 45 H 4.098205 4.592423 3.789597 2.555177 3.018470 46 H 4.254316 7.395512 6.235688 2.638592 3.062218 47 H 4.434477 8.577826 6.824438 3.869028 2.511071 48 H 3.073413 7.871587 5.724105 3.735181 2.474906 36 37 38 39 40 36 H 0.000000 37 H 2.309623 0.000000 38 H 4.709041 2.456629 0.000000 39 H 6.299077 4.959447 4.306125 0.000000 40 H 4.761018 4.300280 4.958271 2.472115 0.000000 41 H 8.198513 8.799329 10.080762 7.308986 5.406990 42 H 11.090505 12.236648 13.907354 11.554757 9.475357 43 H 9.733304 11.159056 13.121291 11.525457 9.224133 44 H 6.044282 7.090873 9.029847 8.257049 6.074768 45 H 4.833844 5.505792 7.308819 6.621686 4.554819 46 H 5.794975 6.879658 8.466604 6.410446 4.071639 47 H 5.360987 6.968514 8.880849 7.585982 5.195061 48 H 6.694226 8.111039 9.931295 8.111473 5.723519 41 42 43 44 45 41 H 0.000000 42 H 4.290429 0.000000 43 H 4.953143 2.521402 0.000000 44 H 4.479760 5.980098 4.520299 0.000000 45 H 4.569516 7.192598 6.075740 1.772122 0.000000 46 H 3.475852 6.395657 6.067844 4.767094 4.401704 47 H 4.877738 6.873727 5.997556 4.911035 4.817134 48 H 3.536776 5.132707 4.557069 4.415891 4.731792 46 47 48 46 H 0.000000 47 H 1.775532 0.000000 48 H 1.775335 1.770877 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302649 0.0728471 0.0657389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3584408903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.005524 -0.006556 0.011009 Rot= 1.000000 0.000317 -0.000053 -0.000156 Ang= 0.04 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3160 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3432 1981. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75082201 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047997 -0.000176777 -0.000071202 2 9 -0.000432978 -0.000134941 0.000080577 3 9 -0.000404803 0.000159158 0.000191614 4 8 -0.000699753 -0.000238835 0.000456663 5 7 -0.001399710 -0.000971265 -0.000384473 6 7 0.000171386 0.000938043 -0.000824943 7 7 -0.000291331 -0.000849066 0.000508573 8 7 -0.000193481 -0.000207618 -0.000090605 9 7 -0.000336859 0.000130761 -0.000103935 10 6 0.001563930 0.000256127 0.000664007 11 6 -0.000318754 0.000376613 0.000029127 12 6 0.000237093 0.000345407 0.000198174 13 6 0.000462382 -0.000046380 0.000083915 14 6 0.000400113 -0.000029856 0.000135639 15 6 -0.000156834 -0.000033785 0.000009123 16 6 -0.000038718 -0.000066971 0.000146414 17 6 -0.000027952 0.000229717 0.000259840 18 6 -0.000028497 -0.000152678 -0.000260489 19 6 0.000544142 -0.000218766 0.000090334 20 6 0.000054503 -0.000014494 -0.000009710 21 6 0.000127507 -0.000088399 -0.000048258 22 6 -0.000108459 0.000088007 -0.000305950 23 6 -0.000035383 -0.000014403 0.000118633 24 6 -0.000302743 0.000123893 0.000046727 25 6 -0.000016353 -0.000013996 0.000050297 26 6 0.000075767 0.000217660 -0.000234677 27 6 -0.000051210 -0.000127798 -0.000073725 28 6 0.000421846 -0.000145691 -0.000401445 29 6 -0.000011072 0.000021409 0.000035978 30 6 0.000009669 -0.000048043 0.000081516 31 6 0.000341833 0.000029669 -0.000229874 32 1 0.000137552 0.000041332 0.000051330 33 1 -0.000072044 -0.000100775 -0.000109439 34 1 0.000455260 0.000355290 -0.000195392 35 1 -0.000086912 0.000243105 -0.000117258 36 1 0.000008269 0.000013494 0.000017661 37 1 -0.000045886 0.000048276 0.000002457 38 1 0.000060678 -0.000036497 0.000047117 39 1 0.000048186 -0.000021094 0.000040683 40 1 -0.000032829 0.000017782 -0.000000957 41 1 -0.000063132 0.000120981 0.000046094 42 1 0.000051825 -0.000028945 0.000010095 43 1 -0.000045588 0.000006287 0.000028563 44 1 0.000022293 -0.000057249 -0.000072041 45 1 -0.000008005 0.000059122 0.000106970 46 1 0.000005076 0.000048809 -0.000013479 47 1 0.000000814 -0.000033980 0.000014013 48 1 0.000057156 -0.000012641 -0.000004283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563930 RMS 0.000301883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212426 RMS 0.000209516 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= -2.37D-06 DEPred=-3.91D-05 R= 6.07D-02 Trust test= 6.07D-02 RLast= 8.67D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00333 0.00563 0.00760 0.00831 Eigenvalues --- 0.01110 0.01177 0.01310 0.01490 0.01683 Eigenvalues --- 0.01703 0.01720 0.01800 0.01810 0.02006 Eigenvalues --- 0.02074 0.02081 0.02141 0.02147 0.02168 Eigenvalues --- 0.02181 0.02183 0.02185 0.02205 0.02213 Eigenvalues --- 0.02219 0.02234 0.02237 0.02248 0.02252 Eigenvalues --- 0.02262 0.02270 0.02272 0.02383 0.02469 Eigenvalues --- 0.02488 0.02529 0.02562 0.04240 0.04508 Eigenvalues --- 0.04997 0.05376 0.05500 0.05593 0.05632 Eigenvalues --- 0.05901 0.06712 0.07245 0.09593 0.12718 Eigenvalues --- 0.15712 0.15902 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16027 0.16314 0.16473 Eigenvalues --- 0.17343 0.18750 0.20816 0.21945 0.22001 Eigenvalues --- 0.22373 0.22949 0.23143 0.23530 0.23657 Eigenvalues --- 0.23828 0.24021 0.24570 0.24915 0.24977 Eigenvalues --- 0.24998 0.24999 0.25000 0.25027 0.25167 Eigenvalues --- 0.26222 0.27418 0.28917 0.29174 0.29562 Eigenvalues --- 0.30656 0.32272 0.33394 0.34365 0.34439 Eigenvalues --- 0.34491 0.34566 0.34600 0.34761 0.35335 Eigenvalues --- 0.35408 0.35419 0.35454 0.35475 0.35498 Eigenvalues --- 0.35591 0.35694 0.35824 0.35865 0.35949 Eigenvalues --- 0.36937 0.39205 0.41000 0.41725 0.42456 Eigenvalues --- 0.42984 0.43136 0.45092 0.45417 0.45517 Eigenvalues --- 0.46739 0.46767 0.47005 0.47132 0.47613 Eigenvalues --- 0.47789 0.48114 0.48207 0.49245 0.52223 Eigenvalues --- 0.52665 0.53929 0.54404 0.56857 0.59520 Eigenvalues --- 0.63213 0.64460 1.26621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.04652468D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51189 1.33553 -0.19484 -0.18231 -0.19641 RFO-DIIS coefs: -0.27386 Iteration 1 RMS(Cart)= 0.01722516 RMS(Int)= 0.00004750 Iteration 2 RMS(Cart)= 0.00009145 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27793 0.00008 0.00100 -0.00067 0.00033 3.27826 R2 3.23712 0.00001 -0.00019 0.00042 0.00024 3.23736 R3 2.55542 0.00035 0.00011 0.00051 0.00062 2.55604 R4 2.53899 -0.00047 -0.00029 -0.00066 -0.00096 2.53803 R5 2.65152 -0.00021 -0.00022 -0.00052 -0.00074 2.65078 R6 1.84824 -0.00042 -0.00086 0.00006 -0.00080 1.84744 R7 2.54792 0.00062 0.00066 -0.00018 0.00048 2.54841 R8 2.54035 -0.00010 -0.00009 0.00031 0.00023 2.54057 R9 2.73136 -0.00034 0.00012 -0.00123 -0.00111 2.73024 R10 2.49579 0.00015 -0.00001 0.00012 0.00011 2.49590 R11 2.56508 -0.00026 0.00006 -0.00039 -0.00033 2.56475 R12 2.49724 0.00055 0.00054 -0.00059 -0.00004 2.49720 R13 2.46512 -0.00023 -0.00023 -0.00019 -0.00043 2.46470 R14 2.60353 -0.00011 0.00018 -0.00051 -0.00033 2.60320 R15 2.19698 -0.00035 0.00007 -0.00034 -0.00027 2.19671 R16 2.04427 0.00015 0.00020 -0.00004 0.00016 2.04443 R17 2.04290 0.00008 -0.00002 0.00021 0.00019 2.04310 R18 2.93350 0.00012 0.00071 -0.00088 -0.00016 2.93334 R19 2.06192 -0.00003 -0.00026 0.00042 0.00016 2.06208 R20 2.06196 0.00008 -0.00019 0.00060 0.00041 2.06237 R21 2.95502 0.00021 0.00107 -0.00154 -0.00047 2.95455 R22 2.87772 0.00045 0.00069 0.00020 0.00090 2.87861 R23 2.89681 0.00002 -0.00008 0.00014 0.00006 2.89686 R24 2.84118 0.00008 0.00058 -0.00111 -0.00054 2.84065 R25 2.06614 0.00023 -0.00006 0.00054 0.00048 2.06662 R26 2.06455 -0.00003 -0.00001 -0.00003 -0.00004 2.06450 R27 2.06532 0.00002 -0.00017 0.00028 0.00011 2.06543 R28 2.06499 -0.00000 0.00010 -0.00015 -0.00005 2.06494 R29 2.59072 0.00005 -0.00003 0.00017 0.00014 2.59085 R30 2.04208 0.00001 0.00010 -0.00013 -0.00003 2.04204 R31 2.77574 -0.00007 -0.00002 -0.00014 -0.00016 2.77557 R32 2.69967 0.00017 -0.00028 0.00071 0.00044 2.70011 R33 2.65028 -0.00012 0.00031 -0.00068 -0.00037 2.64991 R34 2.64921 -0.00016 0.00047 -0.00094 -0.00048 2.64873 R35 2.61680 -0.00008 -0.00021 0.00014 -0.00007 2.61673 R36 2.05031 0.00006 -0.00001 0.00017 0.00015 2.05046 R37 2.64938 -0.00005 0.00045 -0.00071 -0.00026 2.64912 R38 2.04950 0.00004 0.00006 0.00001 0.00007 2.04957 R39 2.64771 -0.00011 0.00024 -0.00053 -0.00028 2.64743 R40 2.61864 -0.00007 -0.00027 0.00023 -0.00003 2.61861 R41 2.04975 0.00003 0.00012 -0.00008 0.00004 2.04979 R42 2.04891 -0.00000 -0.00003 0.00006 0.00003 2.04894 R43 2.63637 0.00005 0.00025 -0.00028 -0.00003 2.63634 R44 2.63807 0.00002 -0.00012 0.00012 0.00000 2.63807 R45 2.61887 0.00015 0.00019 0.00003 0.00022 2.61909 R46 2.04645 -0.00010 -0.00005 -0.00011 -0.00016 2.04629 R47 2.61864 -0.00005 0.00020 -0.00026 -0.00006 2.61858 R48 2.62823 0.00002 -0.00018 0.00022 0.00003 2.62826 R49 2.04875 -0.00001 0.00007 -0.00012 -0.00004 2.04871 R50 2.61756 -0.00011 0.00001 -0.00021 -0.00020 2.61736 R51 2.04918 0.00003 -0.00001 0.00007 0.00006 2.04924 A1 1.56484 0.00002 0.00031 -0.00055 -0.00024 1.56460 A2 1.85243 0.00048 0.00026 0.00248 0.00274 1.85517 A3 1.91572 -0.00075 -0.00125 -0.00021 -0.00147 1.91426 A4 2.10944 0.00064 -0.00001 0.00105 0.00104 2.11048 A5 2.25727 0.00011 0.00121 -0.00076 0.00046 2.25772 A6 1.78494 0.00117 0.00227 0.00009 0.00236 1.78730 A7 1.78223 0.00090 0.00168 0.00026 0.00195 1.78418 A8 1.96020 0.00001 -0.00018 -0.00001 -0.00019 1.96001 A9 2.01329 -0.00121 -0.00244 -0.00015 -0.00259 2.01070 A10 2.11988 0.00065 0.00132 0.00015 0.00146 2.12134 A11 2.14999 0.00056 0.00112 0.00001 0.00113 2.15112 A12 1.92858 -0.00011 -0.00025 0.00001 -0.00024 1.92833 A13 2.14597 -0.00004 -0.00047 0.00037 -0.00011 2.14587 A14 2.20852 0.00015 0.00074 -0.00033 0.00040 2.20892 A15 1.96632 -0.00022 -0.00097 0.00040 -0.00057 1.96574 A16 1.89967 0.00005 0.00080 -0.00086 -0.00006 1.89961 A17 1.85731 0.00007 0.00022 0.00030 0.00052 1.85783 A18 1.93106 -0.00003 -0.00008 -0.00102 -0.00110 1.92996 A19 1.91158 0.00015 0.00054 0.00037 0.00091 1.91249 A20 1.89534 -0.00002 -0.00050 0.00089 0.00039 1.89573 A21 1.91643 -0.00025 0.00047 -0.00028 0.00018 1.91661 A22 1.92639 0.00027 0.00052 -0.00045 0.00006 1.92645 A23 1.87135 0.00018 -0.00009 0.00137 0.00128 1.87263 A24 1.90794 0.00019 0.00040 -0.00084 -0.00044 1.90749 A25 1.91440 0.00012 -0.00051 0.00029 -0.00022 1.91418 A26 1.92711 -0.00050 -0.00079 -0.00005 -0.00083 1.92627 A27 1.94594 -0.00001 -0.00037 0.00074 0.00037 1.94631 A28 1.92608 0.00069 0.00225 -0.00197 0.00028 1.92636 A29 1.88608 -0.00036 -0.00073 -0.00033 -0.00106 1.88501 A30 1.91163 -0.00050 0.00054 -0.00134 -0.00081 1.91082 A31 1.90280 0.00017 -0.00080 0.00146 0.00066 1.90346 A32 1.89018 0.00001 -0.00095 0.00154 0.00059 1.89077 A33 1.92454 -0.00005 -0.00002 -0.00067 -0.00070 1.92384 A34 1.92584 0.00003 -0.00021 0.00072 0.00050 1.92635 A35 1.93031 0.00002 0.00006 0.00014 0.00019 1.93050 A36 1.89665 0.00001 0.00014 -0.00009 0.00006 1.89671 A37 1.89657 -0.00002 0.00008 -0.00048 -0.00041 1.89615 A38 1.88907 0.00001 -0.00003 0.00039 0.00036 1.88942 A39 1.98227 0.00000 -0.00031 0.00063 0.00031 1.98258 A40 2.14270 0.00001 -0.00138 0.00157 0.00017 2.14287 A41 2.15791 -0.00001 0.00167 -0.00214 -0.00049 2.15743 A42 1.92804 -0.00014 -0.00049 0.00034 -0.00015 1.92789 A43 2.10621 0.00008 0.00042 -0.00019 0.00023 2.10644 A44 2.24874 0.00006 0.00002 -0.00016 -0.00014 2.24860 A45 1.98930 0.00011 0.00069 -0.00038 0.00031 1.98961 A46 2.08923 -0.00010 -0.00036 -0.00005 -0.00041 2.08882 A47 2.20457 -0.00002 -0.00033 0.00044 0.00011 2.20468 A48 2.11439 0.00004 0.00003 0.00028 0.00031 2.11470 A49 2.09347 -0.00003 -0.00031 0.00017 -0.00014 2.09333 A50 2.07533 -0.00002 0.00028 -0.00045 -0.00017 2.07516 A51 2.10840 -0.00000 -0.00021 0.00028 0.00008 2.10847 A52 2.09869 -0.00002 0.00027 -0.00057 -0.00031 2.09838 A53 2.07595 0.00003 -0.00005 0.00028 0.00023 2.07618 A54 2.08969 0.00008 -0.00016 0.00055 0.00040 2.09009 A55 2.09915 0.00004 -0.00016 0.00056 0.00041 2.09956 A56 2.09430 -0.00012 0.00031 -0.00112 -0.00080 2.09350 A57 2.09342 0.00013 -0.00016 0.00055 0.00039 2.09381 A58 2.09475 0.00004 -0.00025 0.00064 0.00040 2.09514 A59 2.09502 -0.00016 0.00041 -0.00120 -0.00079 2.09423 A60 2.08922 0.00011 -0.00029 0.00090 0.00061 2.08983 A61 2.09426 -0.00012 0.00033 -0.00110 -0.00077 2.09349 A62 2.09970 0.00000 -0.00004 0.00020 0.00016 2.09986 A63 2.10867 -0.00001 -0.00003 -0.00008 -0.00012 2.10856 A64 2.08333 -0.00003 0.00007 -0.00049 -0.00042 2.08291 A65 2.09115 0.00005 -0.00004 0.00057 0.00054 2.09168 A66 2.09972 0.00025 0.00059 -0.00015 0.00043 2.10015 A67 2.14051 -0.00018 -0.00024 -0.00015 -0.00040 2.14011 A68 2.04283 -0.00007 -0.00030 0.00028 -0.00002 2.04281 A69 2.09431 0.00002 0.00021 -0.00012 0.00009 2.09440 A70 2.08749 -0.00008 -0.00013 -0.00031 -0.00045 2.08704 A71 2.10138 0.00006 -0.00007 0.00043 0.00036 2.10174 A72 2.06932 0.00011 0.00019 0.00024 0.00044 2.06976 A73 2.07650 -0.00006 0.00008 -0.00028 -0.00020 2.07630 A74 2.13736 -0.00005 -0.00027 0.00004 -0.00024 2.13713 A75 2.06216 0.00002 0.00016 -0.00002 0.00015 2.06231 A76 2.10159 -0.00007 -0.00026 -0.00024 -0.00050 2.10109 A77 2.11944 0.00005 0.00010 0.00025 0.00035 2.11979 A78 2.08260 0.00002 -0.00010 0.00009 -0.00000 2.08259 A79 2.11906 0.00004 0.00010 0.00022 0.00032 2.11939 A80 2.08152 -0.00006 -0.00000 -0.00032 -0.00032 2.08120 A81 2.08253 -0.00001 -0.00010 0.00018 0.00008 2.08261 A82 2.05353 -0.00004 -0.00019 0.00011 -0.00009 2.05345 A83 2.14711 0.00006 0.00030 -0.00028 0.00002 2.14713 A84 3.14493 -0.00032 -0.00289 -0.00554 -0.00843 3.13650 A85 3.14109 0.00006 0.00206 -0.00243 -0.00037 3.14072 D1 -0.00103 0.00015 0.00300 -0.00105 0.00195 0.00092 D2 3.11502 0.00002 0.00034 0.00130 0.00163 3.11664 D3 0.00971 -0.00018 -0.00297 0.00000 -0.00297 0.00674 D4 -3.11269 -0.00003 -0.00074 0.00060 -0.00014 -3.11282 D5 1.27918 -0.00017 -0.00708 -0.00063 -0.00771 1.27147 D6 -0.82537 -0.00041 -0.00820 0.00089 -0.00732 -0.83269 D7 -2.92516 -0.00006 -0.00749 0.00037 -0.00713 -2.93229 D8 0.00392 -0.00004 -0.00050 -0.00008 -0.00058 0.00333 D9 3.10761 -0.00001 -0.00190 0.00208 0.00019 3.10780 D10 -0.00545 0.00008 0.00047 0.00118 0.00165 -0.00380 D11 -3.13198 -0.00004 0.00035 -0.00232 -0.00197 -3.13395 D12 -3.10498 0.00003 0.00205 -0.00128 0.00078 -3.10419 D13 0.05168 -0.00009 0.00193 -0.00478 -0.00284 0.04884 D14 -1.56841 -0.00008 -0.00287 0.00097 -0.00191 -1.57031 D15 2.56624 0.00006 -0.00269 0.00262 -0.00007 2.56617 D16 0.52666 0.00002 -0.00263 0.00185 -0.00077 0.52589 D17 1.52706 -0.00006 -0.00463 0.00363 -0.00101 1.52606 D18 -0.62147 0.00009 -0.00445 0.00528 0.00083 -0.62064 D19 -2.66105 0.00005 -0.00439 0.00451 0.00012 -2.66093 D20 -0.00127 -0.00001 0.00039 -0.00105 -0.00066 -0.00192 D21 3.13277 0.00001 -0.00018 0.00048 0.00030 3.13307 D22 -0.00184 0.00005 -0.00013 0.00173 0.00160 -0.00025 D23 -3.13573 0.00003 0.00045 0.00017 0.00062 -3.13511 D24 0.00428 -0.00007 -0.00020 -0.00167 -0.00187 0.00240 D25 3.13014 0.00005 -0.00009 0.00199 0.00191 3.13205 D26 -0.00802 -0.00008 -0.00214 0.00179 -0.00034 -0.00836 D27 -3.12381 0.00006 0.00063 -0.00064 -0.00003 -3.12384 D28 0.01591 -0.00006 -0.00022 -0.00182 -0.00204 0.01387 D29 -3.13930 -0.00004 -0.00032 -0.00105 -0.00137 -3.14067 D30 0.91470 0.00004 0.00510 0.00249 0.00759 0.92229 D31 3.03038 0.00033 0.00628 0.00122 0.00750 3.03788 D32 -1.13751 -0.00010 0.00524 0.00082 0.00606 -1.13145 D33 3.04562 -0.00006 0.00540 0.00092 0.00631 3.05193 D34 -1.12188 0.00022 0.00657 -0.00035 0.00622 -1.11566 D35 0.99342 -0.00020 0.00554 -0.00076 0.00478 0.99819 D36 -1.14879 -0.00001 0.00508 0.00161 0.00669 -1.14210 D37 0.96689 0.00027 0.00625 0.00035 0.00660 0.97350 D38 3.08219 -0.00015 0.00522 -0.00006 0.00516 3.08735 D39 -1.05363 -0.00008 -0.00424 0.00067 -0.00357 -1.05720 D40 1.07494 -0.00023 -0.00227 -0.00190 -0.00416 1.07078 D41 3.13873 -0.00005 -0.00256 -0.00136 -0.00392 3.13481 D42 3.11992 -0.00005 -0.00539 0.00184 -0.00355 3.11637 D43 -1.03470 -0.00021 -0.00342 -0.00072 -0.00414 -1.03884 D44 1.02910 -0.00002 -0.00371 -0.00019 -0.00390 1.02520 D45 1.01235 0.00000 -0.00452 0.00205 -0.00247 1.00988 D46 3.14092 -0.00016 -0.00255 -0.00051 -0.00306 3.13786 D47 -1.07847 0.00003 -0.00284 0.00002 -0.00282 -1.08129 D48 -0.00393 -0.00002 -0.00894 -0.00238 -0.01132 -0.01525 D49 -3.12808 -0.00012 -0.01187 -0.00066 -0.01254 -3.14062 D50 2.07622 -0.00016 -0.00872 -0.00176 -0.01048 2.06574 D51 -1.04793 -0.00025 -0.01166 -0.00004 -0.01170 -1.05963 D52 -2.10326 -0.00017 -0.00905 -0.00265 -0.01170 -2.11496 D53 1.05577 -0.00026 -0.01199 -0.00093 -0.01292 1.04286 D54 1.00770 0.00027 0.00228 -0.00400 -0.00172 1.00599 D55 3.10309 0.00027 0.00231 -0.00408 -0.00177 3.10132 D56 -1.09045 0.00032 0.00217 -0.00304 -0.00087 -1.09133 D57 -1.12919 -0.00025 -0.00068 -0.00108 -0.00175 -1.13095 D58 0.96620 -0.00025 -0.00065 -0.00115 -0.00180 0.96439 D59 3.05584 -0.00021 -0.00079 -0.00012 -0.00091 3.05493 D60 3.08861 -0.00007 0.00063 -0.00301 -0.00238 3.08623 D61 -1.09919 -0.00007 0.00066 -0.00309 -0.00243 -1.10162 D62 0.99046 -0.00003 0.00052 -0.00206 -0.00154 0.98892 D63 2.38774 -0.00013 -0.00344 -0.00359 -0.00703 2.38071 D64 -0.78198 -0.00027 -0.00641 -0.00095 -0.00736 -0.78934 D65 -1.74676 -0.00001 -0.00206 -0.00486 -0.00692 -1.75368 D66 1.36671 -0.00016 -0.00503 -0.00223 -0.00726 1.35945 D67 0.32645 -0.00009 -0.00328 -0.00297 -0.00625 0.32020 D68 -2.84326 -0.00023 -0.00625 -0.00034 -0.00659 -2.84985 D69 -0.01637 0.00018 0.00246 0.00099 0.00346 -0.01291 D70 3.13990 0.00015 0.00257 0.00017 0.00274 -3.14055 D71 3.10402 0.00001 -0.00000 0.00034 0.00033 3.10436 D72 -0.02289 -0.00001 0.00010 -0.00048 -0.00038 -0.02327 D73 2.86551 -0.00001 -0.00054 0.00040 -0.00014 2.86537 D74 -0.27616 -0.00003 -0.00100 0.00033 -0.00068 -0.27684 D75 -0.29152 0.00001 -0.00064 0.00126 0.00062 -0.29090 D76 2.84999 -0.00001 -0.00111 0.00119 0.00008 2.85007 D77 3.13176 -0.00002 -0.00069 -0.00012 -0.00082 3.13094 D78 -0.02845 -0.00003 -0.00037 -0.00078 -0.00115 -0.02960 D79 -0.00975 -0.00001 -0.00023 -0.00005 -0.00028 -0.01004 D80 3.11323 -0.00001 0.00009 -0.00071 -0.00062 3.11261 D81 -3.13484 0.00002 0.00061 0.00019 0.00080 -3.13404 D82 -0.00207 0.00002 0.00036 0.00062 0.00097 -0.00110 D83 0.00667 0.00000 0.00016 0.00012 0.00028 0.00695 D84 3.13944 -0.00000 -0.00010 0.00054 0.00045 3.13988 D85 0.00631 0.00000 0.00014 -0.00015 -0.00002 0.00629 D86 3.13824 0.00000 0.00030 -0.00029 0.00001 3.13825 D87 -3.11691 0.00000 -0.00019 0.00051 0.00032 -3.11659 D88 0.01502 0.00001 -0.00003 0.00038 0.00035 0.01537 D89 3.13797 0.00001 0.00031 0.00021 0.00052 3.13849 D90 0.00032 0.00000 0.00003 0.00030 0.00033 0.00065 D91 0.00601 0.00001 0.00016 0.00033 0.00049 0.00649 D92 -3.13164 0.00000 -0.00012 0.00042 0.00029 -3.13134 D93 -3.14100 -0.00001 -0.00039 -0.00014 -0.00053 -3.14153 D94 0.00427 -0.00001 -0.00012 -0.00047 -0.00058 0.00368 D95 -0.00336 -0.00001 -0.00011 -0.00023 -0.00034 -0.00370 D96 -3.14127 -0.00000 0.00017 -0.00056 -0.00039 3.14152 D97 -0.00020 0.00000 0.00001 0.00002 0.00003 -0.00017 D98 -3.13293 0.00001 0.00027 -0.00040 -0.00014 -3.13306 D99 3.13770 -0.00000 -0.00027 0.00035 0.00009 3.13779 D100 0.00498 0.00000 -0.00001 -0.00007 -0.00008 0.00490 D101 -3.12523 -0.00003 -0.00104 0.00047 -0.00057 -3.12580 D102 0.01764 -0.00008 -0.00150 -0.00057 -0.00207 0.01558 D103 -0.00013 0.00006 0.00174 -0.00116 0.00058 0.00045 D104 -3.14044 0.00000 0.00128 -0.00220 -0.00092 -3.14136 D105 -0.01142 -0.00013 -0.00063 -0.00178 -0.00241 -0.01383 D106 3.12531 0.00005 0.00088 -0.00009 0.00079 3.12609 D107 -3.13610 -0.00023 -0.00349 -0.00011 -0.00359 -3.13970 D108 0.00062 -0.00005 -0.00198 0.00158 -0.00040 0.00022 D109 3.14091 -0.00002 -0.00058 0.00038 -0.00020 3.14071 D110 -0.00063 -0.00002 -0.00035 0.00017 -0.00018 -0.00081 D111 -0.00197 0.00003 -0.00012 0.00142 0.00130 -0.00067 D112 3.13968 0.00003 0.00011 0.00121 0.00132 3.14100 D113 -3.14066 -0.00003 -0.00068 0.00029 -0.00039 -3.14105 D114 0.00037 0.00002 0.00023 -0.00011 0.00012 0.00049 D115 0.00088 -0.00003 -0.00091 0.00050 -0.00041 0.00047 D116 -3.14128 0.00001 0.00001 0.00009 0.00010 -3.14118 D117 -0.00038 0.00004 0.00071 -0.00012 0.00059 0.00020 D118 3.14132 0.00008 0.00131 -0.00003 0.00128 -3.14059 D119 -3.14140 -0.00000 -0.00023 0.00029 0.00007 -3.14134 D120 0.00030 0.00004 0.00038 0.00038 0.00075 0.00106 D121 3.13644 0.00017 0.00224 0.00071 0.00296 3.13939 D122 -0.00037 -0.00000 0.00076 -0.00095 -0.00019 -0.00056 D123 -0.00527 0.00014 0.00166 0.00063 0.00228 -0.00298 D124 3.14112 -0.00004 0.00017 -0.00103 -0.00086 3.14026 Item Value Threshold Converged? Maximum Force 0.001212 0.000002 NO RMS Force 0.000210 0.000001 NO Maximum Displacement 0.070519 0.000006 NO RMS Displacement 0.017227 0.000004 NO Predicted change in Energy=-2.918568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974806 7.949859 6.684679 2 9 0 -1.998897 10.815848 2.802139 3 9 0 2.384799 9.368541 -0.035003 4 8 0 1.072943 8.418352 4.475744 5 7 0 1.116943 11.189251 5.099711 6 7 0 2.117110 10.912328 5.960868 7 7 0 2.715579 12.587768 4.565188 8 7 0 -0.492240 7.384792 6.486436 9 7 0 3.778281 4.254418 11.978697 10 6 0 3.048910 11.776360 5.600810 11 6 0 1.490662 12.184492 4.276741 12 6 0 -0.110904 10.428042 5.118347 13 6 0 -0.060741 9.190641 4.182494 14 6 0 -1.360957 8.344068 4.375410 15 6 0 -1.380876 7.124696 3.446602 16 6 0 -1.482066 7.888943 5.802933 17 6 0 -2.190417 7.254604 8.039740 18 6 0 -0.867297 7.026138 7.762509 19 6 0 2.993000 4.724516 11.262015 20 6 0 0.124181 6.440997 8.674576 21 6 0 -0.113793 6.367288 10.054539 22 6 0 0.820770 5.802730 10.906185 23 6 0 2.023829 5.304555 10.386897 24 6 0 2.277097 5.379753 9.011074 25 6 0 1.332796 5.943615 8.168139 26 6 0 0.064591 9.647353 2.734688 27 6 0 1.181399 9.291802 1.977983 28 6 0 1.297367 9.726735 0.667154 29 6 0 0.334702 10.515262 0.057529 30 6 0 -0.784229 10.876918 0.800204 31 6 0 -0.898341 10.442164 2.110291 32 1 0 4.002362 11.825356 6.109693 33 1 0 0.846786 12.582116 3.504584 34 1 0 0.890503 7.976083 5.328305 35 1 0 -2.217787 8.983121 4.144245 36 1 0 -2.740795 7.036637 8.943774 37 1 0 -1.030282 6.770036 10.473104 38 1 0 0.629487 5.752807 11.972604 39 1 0 3.208240 4.994131 8.610012 40 1 0 1.523611 5.995500 7.102069 41 1 0 1.953662 8.675924 2.421680 42 1 0 0.459405 10.836391 -0.970415 43 1 0 -1.570249 11.491634 0.375651 44 1 0 -0.937037 11.085024 4.841567 45 1 0 -0.256133 10.101106 6.149406 46 1 0 -0.501408 6.501052 3.623049 47 1 0 -2.276848 6.524808 3.625418 48 1 0 -1.382273 7.438454 2.399900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923455 0.000000 3 F 8.711610 5.418566 0.000000 4 O 4.634992 4.240889 4.792772 0.000000 5 N 5.454191 3.889309 5.593543 2.840626 0.000000 6 N 5.935296 5.189257 6.197209 3.084769 1.348559 7 N 7.640872 5.336134 5.624464 4.482219 2.190251 8 N 2.553769 5.255112 7.398769 2.749714 4.357337 9 N 9.342756 12.674280 13.131071 8.997305 10.123985 10 C 7.218174 5.851110 6.164497 4.055421 2.080454 11 C 6.608380 4.027985 5.226873 3.794457 1.344414 12 C 4.098380 3.013258 5.823065 2.419357 1.444783 13 C 4.036366 2.881514 4.878482 1.402735 2.494528 14 C 2.844755 2.998640 5.876392 2.437100 3.841831 15 C 3.702249 3.797615 5.597921 2.958700 5.049008 16 C 1.734780 4.223583 7.157049 2.927417 4.259272 17 C 1.713136 6.336529 9.518550 4.970502 5.921474 18 C 2.540979 6.344107 8.767221 4.062710 5.325337 19 C 8.183492 11.558237 12.229452 7.961439 9.126137 20 C 3.979959 7.624453 9.462435 4.737116 6.025873 21 C 4.695304 8.714391 10.818934 6.061201 7.022561 22 C 6.069405 9.937677 11.613388 6.946628 7.925747 23 C 6.759468 10.202217 11.192063 6.748455 7.962815 24 C 6.292857 9.294414 9.887039 5.590375 7.098943 25 C 4.978063 7.977016 8.951445 4.452598 6.080998 26 C 5.265154 2.372322 3.623850 2.357645 3.013010 27 C 6.420891 3.621634 2.346524 2.648299 3.653717 28 C 7.590742 4.075498 1.343069 4.033310 4.671088 29 C 7.839212 3.615096 2.350835 4.945973 5.146820 30 C 6.927723 2.342411 3.607701 4.796168 4.711450 31 C 5.607881 1.352596 4.066197 3.684718 3.681867 32 H 8.001935 6.926336 6.812469 4.781105 3.122552 33 H 6.795246 3.422140 5.022074 4.281499 2.134827 34 H 4.096468 4.774349 5.739070 0.977623 3.229238 35 H 2.845086 2.282115 6.228841 3.355258 4.111004 36 H 2.447906 7.249312 10.598487 6.034652 6.848589 37 H 4.418747 8.726427 11.350565 6.565732 7.281030 38 H 6.766101 10.800010 12.662436 7.968983 8.776628 39 H 7.118518 9.733347 9.723673 5.777279 7.421270 40 H 4.922346 7.357527 7.940834 3.601513 5.581206 41 H 6.556686 4.510736 2.588608 2.249708 3.766797 42 H 8.872786 4.502869 2.595520 5.990325 6.115823 43 H 7.370263 2.555048 4.507612 5.765612 5.443269 44 H 4.168792 2.315009 6.145067 3.359314 2.072761 45 H 3.507929 3.840870 6.764472 2.720156 2.042366 46 H 4.194081 4.640456 5.471200 2.623300 5.174823 47 H 3.446301 4.378135 6.573922 3.940769 5.953855 48 H 4.599677 3.456705 4.883116 3.361162 5.253907 6 7 8 9 10 6 N 0.000000 7 N 2.261235 0.000000 8 N 4.419100 6.407204 0.000000 9 N 9.126967 11.204204 7.628992 0.000000 10 C 1.320774 1.357205 5.710512 9.888834 0.000000 11 C 2.201618 1.321459 5.643738 11.288906 2.085153 12 C 2.430725 3.599918 3.358342 10.015179 3.469172 13 C 3.296946 4.403962 2.958958 9.994257 4.285731 14 C 4.605061 5.887542 2.476148 10.047237 5.720940 15 C 5.736166 6.919345 3.177722 10.375550 6.775071 16 C 4.703176 6.421152 1.304262 8.889380 5.973491 17 C 6.021249 8.036414 2.305104 7.755118 7.337929 18 C 5.220639 7.347897 1.377557 6.858576 6.524893 19 C 8.195020 10.332240 6.483064 1.162451 9.043278 20 C 5.597212 7.834871 2.461438 5.389879 6.816757 21 C 6.510950 8.765426 3.729597 4.828545 7.687422 22 C 7.228046 9.478148 4.874535 3.506340 8.294327 23 C 7.144617 9.349652 5.086412 2.591277 8.114288 24 C 6.319711 8.480192 4.250083 3.510942 7.289869 25 C 5.493205 7.683626 2.869821 4.832612 6.599783 26 C 4.027559 4.361710 4.416430 11.328148 4.653330 27 C 4.400572 4.462144 5.173385 11.494926 4.773415 28 C 5.486440 5.038999 6.523146 12.808286 5.622262 29 C 6.179324 5.502985 7.198230 13.898584 6.299623 30 C 5.920428 5.417635 6.679329 13.770719 6.208684 31 C 4.913343 4.867294 5.353792 12.551671 5.435493 32 H 2.099986 2.150018 6.329454 9.581990 1.081866 33 H 3.230363 2.148790 6.139756 12.237435 3.145275 34 H 3.244417 5.018057 1.898123 8.149710 4.378937 35 H 5.080678 6.124441 3.319342 10.940389 6.136926 36 H 6.893327 8.930794 3.348988 7.710373 8.195185 37 H 6.886577 9.098404 4.069513 5.631822 8.089644 38 H 8.060686 10.292633 5.832640 3.487135 9.095964 39 H 6.575225 8.617810 4.890643 3.495734 7.421544 40 H 5.082301 7.163417 2.524439 5.647690 6.164305 41 H 4.189757 4.525226 4.916473 10.687166 4.573744 42 H 7.127162 6.229008 8.271868 14.900229 7.125312 43 H 6.717653 6.092787 7.441098 14.683826 6.979969 44 H 3.257372 3.959322 4.073715 10.946691 4.116086 45 H 2.515137 4.186204 2.747307 9.189172 3.745763 46 H 5.637498 6.948722 2.996676 9.652976 6.659216 47 H 6.634118 7.909929 3.479917 10.563925 7.735933 48 H 6.082267 6.927936 4.182680 11.336787 6.978440 11 12 13 14 15 11 C 0.000000 12 C 2.521593 0.000000 13 C 3.373259 1.552256 0.000000 14 C 4.784384 2.541168 1.563479 0.000000 15 C 5.876768 3.914033 2.559770 1.532955 0.000000 16 C 5.442253 2.965766 2.518016 1.503206 2.479236 17 C 7.212094 4.788488 4.812703 3.911808 4.665742 18 C 6.657264 4.374549 4.260530 3.667844 4.347474 19 C 10.329681 8.939188 8.910175 8.915347 9.272127 20 C 7.361790 5.347762 5.270061 4.930531 5.483097 21 C 8.354465 6.391848 6.515754 6.141301 6.770820 22 C 9.226330 7.467302 7.580437 7.339574 7.889247 23 C 9.216930 7.652766 7.611946 7.538792 7.941828 24 C 8.326876 6.807430 6.580543 6.596361 6.883963 25 C 7.356388 5.612093 5.326396 5.234814 5.572422 26 C 3.293734 2.514379 1.523297 2.534306 2.993325 27 C 3.707774 3.580918 2.532392 3.620695 3.663120 28 C 4.371162 4.721036 3.806503 4.767560 4.654989 29 C 4.682342 5.081146 4.350440 5.121859 5.091656 30 C 4.355593 4.393314 3.847966 4.419281 4.630181 31 C 3.665590 3.109446 2.561622 3.121985 3.608901 32 H 3.130068 4.455807 5.211969 6.625126 7.626763 33 H 1.081160 2.856822 3.575649 4.857316 5.894851 34 H 4.379119 2.656879 1.921692 2.472346 3.069988 35 H 4.900911 2.734159 2.167343 1.093610 2.154268 36 H 8.135529 5.749074 5.873007 4.948057 5.663571 37 H 8.606185 6.549786 6.809635 6.306251 7.044178 38 H 10.066504 8.329877 8.542888 8.270058 8.866586 39 H 8.569049 7.261945 6.920972 7.073295 7.229115 40 H 6.803468 5.123888 4.609015 4.612068 4.803495 41 H 3.995706 3.821565 2.724558 3.861851 3.817842 42 H 5.514845 6.129031 5.434290 6.172782 6.055853 43 H 5.006769 5.074847 4.697364 5.094021 5.341980 44 H 2.724258 1.091205 2.188826 2.812446 4.222217 45 H 3.301313 1.091358 2.176205 2.730362 4.174831 46 H 6.057817 4.220149 2.782275 2.168313 1.092488 47 H 6.830108 4.706951 3.511144 2.170496 1.092980 48 H 5.856720 4.236032 2.827410 2.173300 1.092717 16 17 18 19 20 16 C 0.000000 17 C 2.430525 0.000000 18 C 2.227624 1.371021 0.000000 19 C 7.735721 6.606982 5.696130 0.000000 20 C 3.594844 2.534232 1.468769 4.227443 0.000000 21 C 4.718448 3.026402 2.501050 3.716028 1.402271 22 C 5.974824 4.403600 3.772134 2.451069 2.423366 23 C 6.323218 5.203048 4.267302 1.428834 2.798608 24 C 5.542518 4.941380 3.762541 2.451242 2.423741 25 C 4.159561 3.761411 2.485317 3.716792 1.401649 26 C 3.859829 6.241304 5.746144 10.272546 6.750299 27 C 4.867474 7.229399 6.541493 10.504059 7.354533 28 C 6.122006 8.522388 7.894496 11.838431 8.734486 29 C 6.573269 8.984643 8.543155 12.889522 9.534015 30 C 5.868753 8.216410 7.956701 12.710979 9.083409 31 C 4.527172 6.854806 6.604375 11.471185 7.755303 32 H 6.757839 7.935198 7.034051 8.831034 7.114087 33 H 5.721174 7.627229 7.206726 11.248370 8.060044 34 H 2.421145 4.167070 3.149223 7.085344 3.760488 35 H 2.118905 4.261854 4.329601 9.795441 5.698342 36 H 3.489370 1.080603 2.214835 6.602768 2.938595 37 H 4.823543 2.738975 2.727541 4.581847 2.162349 38 H 6.861966 5.067018 4.646142 2.673670 3.406748 39 H 6.185353 5.880514 4.632204 2.674348 3.407200 40 H 3.782456 4.032192 2.686045 4.591258 2.151663 41 H 4.884305 7.124334 6.261314 9.738859 6.887714 42 H 7.637735 10.051549 9.619882 13.907065 10.604608 43 H 6.514794 8.779253 8.660281 13.606250 9.861652 44 H 3.381747 5.145035 5.001132 9.855121 6.114338 45 H 2.552767 3.926498 3.525769 8.099589 4.462904 46 H 2.764023 4.788293 4.188641 8.586079 5.090470 47 H 2.689631 4.475076 4.399282 9.451452 5.591597 48 H 3.434171 5.700411 5.403034 10.249173 6.529615 21 22 23 24 25 21 C 0.000000 22 C 1.384715 0.000000 23 C 2.410248 1.401852 0.000000 24 C 2.789337 2.427188 1.400959 0.000000 25 C 2.414669 2.789071 2.410147 1.385707 0.000000 26 C 8.023145 9.062356 9.014145 7.905733 6.696895 27 C 8.686833 9.592521 9.344392 8.122134 7.039269 28 C 10.069770 10.975551 10.703122 9.459235 8.401073 29 C 10.832684 11.837971 11.691897 10.502967 9.363660 30 C 10.316441 11.421657 11.438579 10.344512 9.116234 31 C 8.962768 10.091950 10.170365 9.128649 7.868446 32 H 7.892721 8.330719 8.045489 7.276012 6.779281 33 H 9.080127 10.037153 10.085363 9.178303 8.127400 34 H 5.092556 5.986741 5.831882 4.714485 3.520115 35 H 6.797128 8.066694 8.396062 7.541503 6.167411 36 H 2.929670 4.249510 5.271087 5.284793 4.288409 37 H 1.085059 2.132987 3.388607 3.874167 3.402936 38 H 2.146864 1.084588 2.158607 3.409464 3.873629 39 H 3.874032 3.409729 2.157895 1.084704 2.148037 40 H 3.396528 3.873299 3.393776 2.142706 1.084254 41 H 8.238004 9.029148 8.649609 7.374922 6.393182 42 H 11.910124 12.904339 12.729382 11.519941 10.402655 43 H 11.048124 12.205439 12.305380 11.257340 9.996552 44 H 7.078830 8.232382 8.539979 7.763090 6.530874 45 H 5.404787 6.500977 6.794222 6.074337 4.887198 46 H 6.444548 7.435044 7.318337 6.165080 4.932837 47 H 6.785073 7.945200 8.105704 7.145268 5.831263 48 H 7.832620 8.937890 8.941318 7.831785 6.548185 26 27 28 29 30 26 C 0.000000 27 C 1.395091 0.000000 28 C 2.408472 1.385961 0.000000 29 C 2.827261 2.429381 1.385691 0.000000 30 C 2.444290 2.786296 2.381945 1.390815 0.000000 31 C 1.396007 2.380369 2.723163 2.395739 1.385048 32 H 5.624980 5.607829 6.429809 7.196997 7.211217 33 H 3.133273 3.642614 4.050584 4.051704 3.589092 34 H 3.194076 3.611149 4.995663 5.876854 5.632341 35 H 2.763567 4.042578 4.999943 5.056076 4.101727 36 H 7.296491 8.306119 9.594051 10.026209 9.213774 37 H 8.328312 9.133342 10.503175 11.152314 10.511519 38 H 10.041199 10.617040 12.002140 12.834987 12.372454 39 H 8.127388 8.158546 9.441291 10.577574 10.561254 40 H 5.876970 6.102374 7.441870 8.453833 8.298666 41 H 2.147146 1.082849 2.147857 3.404909 3.869057 42 H 3.911199 3.405889 2.148290 1.084133 2.164107 43 H 3.411617 3.870180 3.379802 2.164103 1.084412 44 H 2.740273 3.987923 4.925773 4.982867 4.049601 45 H 3.459632 4.485782 5.710394 6.134458 5.430905 46 H 3.317943 3.650530 4.730533 5.433773 5.215040 47 H 4.003251 4.725439 5.637258 5.955984 5.399130 48 H 2.661716 3.191446 3.926718 4.231011 3.839234 31 32 33 34 35 31 C 0.000000 32 H 6.474977 0.000000 33 H 3.093366 4.161363 0.000000 34 H 4.431381 5.011102 4.954130 0.000000 35 H 2.829614 7.115584 4.770066 3.475282 0.000000 36 H 7.854218 8.742655 8.556159 5.209654 5.205557 37 H 9.134473 8.362005 9.266279 5.622538 6.808993 38 H 11.026766 9.089877 10.880903 7.011262 8.934490 39 H 9.422922 7.317640 9.445601 5.003354 8.080649 40 H 7.110311 6.412194 7.535482 2.733089 5.627847 41 H 3.369048 5.264744 4.201926 3.173098 4.523559 42 H 3.389636 7.978629 4.819049 6.931167 6.063143 43 H 2.135842 8.002787 4.101393 6.553104 4.573209 44 H 2.806178 5.153047 2.685299 3.639001 2.558237 45 H 4.104047 4.594496 3.790372 2.550432 3.019710 46 H 4.240090 7.403752 6.229847 2.649722 3.062396 47 H 4.420585 8.584632 6.816353 3.877903 2.513160 48 H 3.056197 7.874120 5.713693 3.745678 2.475241 36 37 38 39 40 36 H 0.000000 37 H 2.309932 0.000000 38 H 4.709653 2.457252 0.000000 39 H 6.298750 4.958832 4.304948 0.000000 40 H 4.760358 4.299553 4.957869 2.472773 0.000000 41 H 8.201396 8.795554 10.075624 7.309242 5.410698 42 H 11.089209 12.235545 13.906599 11.553038 9.472685 43 H 9.727790 11.159911 13.124873 11.526327 9.220854 44 H 6.039129 7.095212 9.040920 8.275475 6.088342 45 H 4.834564 5.512686 7.321316 6.643617 4.575047 46 H 5.797570 6.875705 8.458951 6.395475 4.057075 47 H 5.363033 6.964544 8.872332 7.568047 5.177910 48 H 6.695470 8.108471 9.925988 8.100186 5.712851 41 42 43 44 45 41 H 0.000000 42 H 4.290307 0.000000 43 H 4.953020 2.522049 0.000000 44 H 4.473897 5.982558 4.528873 0.000000 45 H 4.561828 7.193364 6.082492 1.772616 0.000000 46 H 3.492953 6.388915 6.049291 4.763125 4.404886 47 H 4.896274 6.870117 5.977427 4.906086 4.821173 48 H 3.558127 5.128039 4.534445 4.411060 4.734628 46 47 48 46 H 0.000000 47 H 1.775601 0.000000 48 H 1.775032 1.771132 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302474 0.0727056 0.0656858 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9810963775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.002737 0.004430 -0.006442 Rot= 1.000000 -0.000195 0.000069 0.000124 Ang= -0.03 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1352 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2856 2395. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75084797 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000101227 -0.000022543 0.000038611 2 9 -0.000043844 0.000132214 0.000041247 3 9 -0.000092348 0.000033717 0.000048671 4 8 -0.000071989 0.000153648 -0.000157531 5 7 -0.000181649 -0.000271959 -0.000011619 6 7 0.000000482 0.000211655 -0.000147582 7 7 -0.000139261 -0.000057308 0.000195557 8 7 -0.000076797 -0.000203583 0.000134978 9 7 0.000079115 -0.000071703 -0.000175027 10 6 0.000367998 -0.000032050 0.000033096 11 6 -0.000030037 0.000132324 -0.000095130 12 6 0.000032519 0.000198925 0.000033657 13 6 0.000216100 -0.000198453 0.000138988 14 6 0.000022910 -0.000041421 0.000091169 15 6 -0.000062466 -0.000001152 -0.000007288 16 6 -0.000172787 0.000010370 -0.000030494 17 6 -0.000024209 -0.000036205 0.000119360 18 6 -0.000078561 0.000077259 -0.000031689 19 6 -0.000216290 0.000153518 0.000333390 20 6 -0.000032982 0.000019749 -0.000006263 21 6 0.000026282 -0.000031507 0.000109951 22 6 -0.000131932 0.000052031 0.000029142 23 6 0.000205432 -0.000109380 -0.000205341 24 6 -0.000085833 0.000046102 -0.000072573 25 6 0.000118807 -0.000045514 -0.000044917 26 6 0.000072787 0.000051999 -0.000042656 27 6 -0.000012739 0.000010988 0.000046970 28 6 0.000140645 -0.000050008 -0.000150951 29 6 -0.000035308 0.000036576 0.000041197 30 6 -0.000009507 0.000003013 0.000032169 31 6 0.000076731 -0.000092100 -0.000118428 32 1 0.000019606 0.000003194 0.000020549 33 1 -0.000000118 -0.000038207 -0.000018231 34 1 0.000043196 0.000064075 -0.000157964 35 1 0.000029102 -0.000087920 -0.000001274 36 1 -0.000017024 -0.000005974 0.000015273 37 1 0.000005158 -0.000008482 0.000019849 38 1 -0.000017031 -0.000001127 0.000021066 39 1 0.000024555 -0.000011251 -0.000026829 40 1 0.000010510 -0.000008712 0.000003086 41 1 -0.000015796 0.000002178 0.000027163 42 1 0.000014779 -0.000005490 -0.000005425 43 1 -0.000009307 0.000000300 0.000007893 44 1 -0.000039151 -0.000003200 -0.000040334 45 1 -0.000058191 0.000031628 -0.000019099 46 1 0.000015472 0.000009337 0.000007527 47 1 0.000027603 0.000019248 0.000005494 48 1 0.000004144 -0.000018803 -0.000029410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367998 RMS 0.000095885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475989 RMS 0.000086700 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.60D-05 DEPred=-2.92D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 3.5676D-01 1.3571D-01 Trust test= 8.89D-01 RLast= 4.52D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00331 0.00606 0.00716 0.00778 Eigenvalues --- 0.01096 0.01177 0.01307 0.01493 0.01648 Eigenvalues --- 0.01712 0.01753 0.01801 0.01956 0.02007 Eigenvalues --- 0.02080 0.02081 0.02141 0.02148 0.02169 Eigenvalues --- 0.02180 0.02183 0.02187 0.02210 0.02213 Eigenvalues --- 0.02219 0.02232 0.02238 0.02249 0.02252 Eigenvalues --- 0.02266 0.02270 0.02283 0.02378 0.02466 Eigenvalues --- 0.02504 0.02533 0.03225 0.04201 0.04511 Eigenvalues --- 0.05034 0.05399 0.05543 0.05613 0.05628 Eigenvalues --- 0.05907 0.06834 0.07320 0.09583 0.12715 Eigenvalues --- 0.15626 0.15865 0.15989 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16044 0.16129 0.16762 Eigenvalues --- 0.18083 0.18767 0.20714 0.21898 0.21977 Eigenvalues --- 0.22362 0.22835 0.23242 0.23530 0.23618 Eigenvalues --- 0.23819 0.24095 0.24545 0.24915 0.24974 Eigenvalues --- 0.24990 0.24999 0.24999 0.25159 0.25403 Eigenvalues --- 0.26191 0.27393 0.28754 0.29187 0.29566 Eigenvalues --- 0.30595 0.31634 0.33481 0.34387 0.34453 Eigenvalues --- 0.34514 0.34576 0.34606 0.34742 0.35328 Eigenvalues --- 0.35419 0.35425 0.35452 0.35481 0.35500 Eigenvalues --- 0.35637 0.35784 0.35855 0.35873 0.35970 Eigenvalues --- 0.37608 0.38739 0.41009 0.41716 0.42452 Eigenvalues --- 0.42990 0.43138 0.44631 0.45504 0.46260 Eigenvalues --- 0.46731 0.46761 0.46999 0.47087 0.47608 Eigenvalues --- 0.47750 0.48115 0.48340 0.49548 0.52220 Eigenvalues --- 0.52439 0.53830 0.54415 0.56721 0.59576 Eigenvalues --- 0.63378 0.64453 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.30040094D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74381 0.11069 2.91787 -0.88738 -0.61367 RFO-DIIS coefs: -0.45789 -0.81344 Iteration 1 RMS(Cart)= 0.00624551 RMS(Int)= 0.00001586 Iteration 2 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27826 0.00004 0.00032 -0.00063 -0.00031 3.27795 R2 3.23736 -0.00002 -0.00013 0.00033 0.00020 3.23756 R3 2.55604 0.00009 -0.00011 0.00035 0.00024 2.55628 R4 2.53803 -0.00011 0.00010 -0.00057 -0.00047 2.53757 R5 2.65078 -0.00021 0.00006 -0.00101 -0.00094 2.64984 R6 1.84744 -0.00017 -0.00016 0.00026 0.00010 1.84754 R7 2.54841 0.00009 0.00015 -0.00014 0.00002 2.54842 R8 2.54057 0.00007 -0.00011 0.00020 0.00010 2.54067 R9 2.73024 0.00000 0.00028 -0.00091 -0.00063 2.72961 R10 2.49590 0.00004 -0.00003 0.00009 0.00006 2.49596 R11 2.56475 -0.00003 0.00011 -0.00022 -0.00012 2.56463 R12 2.49720 0.00009 0.00023 -0.00043 -0.00020 2.49700 R13 2.46470 0.00009 -0.00001 0.00011 0.00011 2.46480 R14 2.60320 0.00005 0.00013 -0.00016 -0.00003 2.60317 R15 2.19671 -0.00003 0.00009 -0.00021 -0.00012 2.19659 R16 2.04443 0.00003 0.00004 -0.00000 0.00004 2.04447 R17 2.04310 -0.00000 -0.00005 0.00012 0.00007 2.04317 R18 2.93334 0.00011 0.00023 -0.00052 -0.00029 2.93305 R19 2.06208 0.00004 -0.00013 0.00022 0.00009 2.06217 R20 2.06237 -0.00002 -0.00014 0.00029 0.00016 2.06252 R21 2.95455 0.00040 0.00029 -0.00100 -0.00071 2.95384 R22 2.87861 0.00011 0.00008 -0.00013 -0.00005 2.87856 R23 2.89686 0.00001 -0.00005 -0.00006 -0.00011 2.89675 R24 2.84065 0.00031 0.00023 -0.00013 0.00010 2.84075 R25 2.06662 -0.00007 -0.00014 0.00027 0.00013 2.06676 R26 2.06450 0.00001 0.00001 -0.00001 0.00001 2.06451 R27 2.06543 -0.00003 -0.00009 0.00010 0.00001 2.06544 R28 2.06494 0.00002 0.00005 0.00002 0.00007 2.06501 R29 2.59085 -0.00005 -0.00002 -0.00004 -0.00007 2.59079 R30 2.04204 0.00002 0.00005 -0.00005 0.00000 2.04205 R31 2.77557 -0.00001 0.00002 -0.00010 -0.00009 2.77548 R32 2.70011 -0.00003 -0.00021 0.00034 0.00013 2.70024 R33 2.64991 0.00009 0.00021 -0.00030 -0.00009 2.64981 R34 2.64873 0.00009 0.00029 -0.00041 -0.00011 2.64862 R35 2.61673 -0.00010 -0.00007 -0.00007 -0.00014 2.61660 R36 2.05046 0.00000 -0.00004 0.00010 0.00006 2.05053 R37 2.64912 0.00011 0.00024 -0.00029 -0.00004 2.64907 R38 2.04957 0.00002 0.00001 0.00004 0.00005 2.04962 R39 2.64743 0.00006 0.00017 -0.00023 -0.00006 2.64737 R40 2.61861 -0.00008 -0.00010 0.00004 -0.00006 2.61855 R41 2.04979 0.00003 0.00004 0.00001 0.00005 2.04984 R42 2.04894 -0.00000 -0.00001 0.00005 0.00004 2.04898 R43 2.63634 -0.00000 0.00011 -0.00023 -0.00012 2.63622 R44 2.63807 0.00003 -0.00005 0.00009 0.00004 2.63811 R45 2.61909 0.00007 0.00002 0.00010 0.00012 2.61921 R46 2.04629 -0.00000 0.00002 -0.00001 0.00000 2.04629 R47 2.61858 0.00001 0.00009 -0.00009 -0.00000 2.61858 R48 2.62826 -0.00001 -0.00008 0.00015 0.00006 2.62833 R49 2.04871 0.00001 0.00004 -0.00006 -0.00002 2.04870 R50 2.61736 -0.00004 0.00005 -0.00016 -0.00011 2.61725 R51 2.04924 0.00000 -0.00002 0.00005 0.00003 2.04927 A1 1.56460 0.00017 0.00012 0.00012 0.00024 1.56484 A2 1.85517 0.00003 -0.00059 -0.00134 -0.00193 1.85324 A3 1.91426 -0.00015 -0.00015 -0.00019 -0.00034 1.91392 A4 2.11048 0.00015 -0.00023 0.00090 0.00067 2.11115 A5 2.25772 -0.00001 0.00036 -0.00063 -0.00028 2.25745 A6 1.78730 0.00023 0.00036 0.00024 0.00061 1.78791 A7 1.78418 0.00018 0.00024 0.00037 0.00061 1.78479 A8 1.96001 0.00007 -0.00011 0.00031 0.00021 1.96022 A9 2.01070 -0.00023 -0.00040 -0.00036 -0.00075 2.00995 A10 2.12134 0.00011 0.00020 0.00017 0.00037 2.12171 A11 2.15112 0.00012 0.00020 0.00017 0.00037 2.15149 A12 1.92833 -0.00003 -0.00005 -0.00007 -0.00013 1.92820 A13 2.14587 -0.00000 -0.00016 0.00010 -0.00008 2.14579 A14 2.20892 0.00004 0.00025 -0.00002 0.00021 2.20913 A15 1.96574 0.00001 -0.00030 0.00001 -0.00029 1.96545 A16 1.89961 -0.00000 0.00036 -0.00025 0.00012 1.89973 A17 1.85783 0.00003 0.00003 0.00040 0.00044 1.85827 A18 1.92996 -0.00003 0.00019 -0.00073 -0.00054 1.92942 A19 1.91249 -0.00000 -0.00000 0.00022 0.00021 1.91270 A20 1.89573 -0.00001 -0.00031 0.00041 0.00011 1.89584 A21 1.91661 0.00009 0.00018 0.00033 0.00049 1.91710 A22 1.92645 0.00011 -0.00024 -0.00066 -0.00092 1.92553 A23 1.87263 -0.00015 -0.00016 0.00021 0.00006 1.87268 A24 1.90749 -0.00003 0.00007 -0.00012 -0.00005 1.90744 A25 1.91418 -0.00006 -0.00009 0.00021 0.00011 1.91429 A26 1.92627 0.00005 0.00027 0.00004 0.00032 1.92659 A27 1.94631 -0.00014 -0.00022 -0.00040 -0.00064 1.94567 A28 1.92636 0.00048 0.00007 -0.00111 -0.00105 1.92531 A29 1.88501 -0.00012 0.00029 0.00002 0.00032 1.88533 A30 1.91082 -0.00018 0.00049 -0.00037 0.00009 1.91090 A31 1.90346 0.00010 -0.00023 0.00077 0.00054 1.90400 A32 1.89077 -0.00013 -0.00036 0.00117 0.00082 1.89158 A33 1.92384 -0.00003 0.00013 -0.00083 -0.00070 1.92314 A34 1.92635 -0.00001 -0.00020 0.00059 0.00039 1.92674 A35 1.93050 0.00005 0.00002 0.00010 0.00010 1.93060 A36 1.89671 0.00001 0.00003 0.00011 0.00015 1.89686 A37 1.89615 -0.00001 0.00015 -0.00029 -0.00016 1.89599 A38 1.88942 -0.00001 -0.00009 0.00033 0.00023 1.88966 A39 1.98258 -0.00019 -0.00008 -0.00014 -0.00025 1.98233 A40 2.14287 -0.00013 -0.00043 0.00148 0.00100 2.14387 A41 2.15743 0.00032 0.00065 -0.00132 -0.00072 2.15671 A42 1.92789 -0.00012 -0.00014 -0.00006 -0.00021 1.92768 A43 2.10644 0.00006 0.00010 0.00004 0.00015 2.10658 A44 2.24860 0.00007 0.00004 0.00001 0.00005 2.24865 A45 1.98961 0.00008 0.00024 -0.00022 0.00001 1.98961 A46 2.08882 -0.00005 -0.00008 0.00009 0.00001 2.08883 A47 2.20468 -0.00003 -0.00015 0.00014 -0.00001 2.20467 A48 2.11470 0.00001 -0.00006 -0.00006 -0.00012 2.11457 A49 2.09333 -0.00004 -0.00010 0.00022 0.00011 2.09344 A50 2.07516 0.00004 0.00016 -0.00015 0.00001 2.07517 A51 2.10847 -0.00001 -0.00010 0.00015 0.00005 2.10852 A52 2.09838 0.00003 0.00018 -0.00028 -0.00011 2.09827 A53 2.07618 -0.00002 -0.00007 0.00013 0.00006 2.07624 A54 2.09009 -0.00002 -0.00016 0.00024 0.00008 2.09017 A55 2.09956 -0.00000 -0.00016 0.00032 0.00017 2.09973 A56 2.09350 0.00002 0.00032 -0.00056 -0.00025 2.09325 A57 2.09381 -0.00010 -0.00016 0.00002 -0.00015 2.09366 A58 2.09514 0.00007 -0.00018 0.00057 0.00038 2.09552 A59 2.09423 0.00003 0.00035 -0.00059 -0.00024 2.09399 A60 2.08983 -0.00000 -0.00026 0.00050 0.00025 2.09007 A61 2.09349 0.00002 0.00031 -0.00058 -0.00026 2.09323 A62 2.09986 -0.00001 -0.00005 0.00007 0.00002 2.09988 A63 2.10856 -0.00003 0.00001 -0.00015 -0.00015 2.10841 A64 2.08291 0.00003 0.00012 -0.00007 0.00005 2.08296 A65 2.09168 0.00000 -0.00012 0.00022 0.00010 2.09178 A66 2.10015 -0.00007 0.00017 -0.00023 -0.00008 2.10007 A67 2.14011 0.00009 -0.00001 -0.00005 -0.00008 2.14003 A68 2.04281 -0.00003 -0.00011 0.00027 0.00016 2.04297 A69 2.09440 0.00002 0.00006 -0.00010 -0.00004 2.09437 A70 2.08704 -0.00004 0.00007 -0.00039 -0.00033 2.08671 A71 2.10174 0.00002 -0.00011 0.00048 0.00037 2.10211 A72 2.06976 0.00003 -0.00002 0.00023 0.00020 2.06996 A73 2.07630 0.00001 0.00008 -0.00014 -0.00006 2.07624 A74 2.13713 -0.00004 -0.00005 -0.00008 -0.00014 2.13699 A75 2.06231 0.00002 0.00003 0.00010 0.00013 2.06244 A76 2.10109 -0.00002 0.00001 -0.00024 -0.00023 2.10086 A77 2.11979 0.00001 -0.00004 0.00014 0.00009 2.11988 A78 2.08259 0.00001 -0.00004 0.00000 -0.00004 2.08256 A79 2.11939 0.00001 -0.00004 0.00016 0.00013 2.11951 A80 2.08120 -0.00002 0.00008 -0.00017 -0.00009 2.08111 A81 2.08261 0.00005 -0.00007 0.00003 -0.00004 2.08257 A82 2.05345 -0.00007 -0.00004 0.00017 0.00013 2.05358 A83 2.14713 0.00002 0.00012 -0.00020 -0.00008 2.14704 A84 3.13650 0.00043 0.00126 0.01295 0.01421 3.15071 A85 3.14072 0.00009 0.00046 0.00437 0.00483 3.14554 D1 0.00092 0.00002 0.00011 0.00127 0.00138 0.00229 D2 3.11664 -0.00002 0.00037 0.00232 0.00267 3.11932 D3 0.00674 -0.00001 0.00005 -0.00104 -0.00100 0.00574 D4 -3.11282 0.00000 -0.00009 -0.00044 -0.00052 -3.11335 D5 1.27147 0.00007 -0.00043 0.00049 0.00005 1.27153 D6 -0.83269 -0.00001 -0.00046 0.00084 0.00039 -0.83230 D7 -2.93229 -0.00004 -0.00054 0.00104 0.00050 -2.93179 D8 0.00333 -0.00002 0.00002 -0.00054 -0.00053 0.00281 D9 3.10780 0.00000 -0.00081 0.00155 0.00078 3.10857 D10 -0.00380 -0.00002 -0.00022 -0.00021 -0.00043 -0.00423 D11 -3.13395 -0.00000 0.00053 -0.00162 -0.00110 -3.13506 D12 -3.10419 -0.00005 0.00065 -0.00258 -0.00191 -3.10610 D13 0.04884 -0.00003 0.00141 -0.00400 -0.00258 0.04626 D14 -1.57031 -0.00000 -0.00073 0.00075 0.00002 -1.57029 D15 2.56617 0.00002 -0.00102 0.00185 0.00082 2.56699 D16 0.52589 0.00002 -0.00089 0.00129 0.00040 0.52629 D17 1.52606 0.00002 -0.00171 0.00333 0.00162 1.52767 D18 -0.62064 0.00005 -0.00201 0.00443 0.00242 -0.61823 D19 -2.66093 0.00005 -0.00187 0.00386 0.00200 -2.65893 D20 -0.00192 0.00005 0.00019 0.00115 0.00135 -0.00057 D21 3.13307 -0.00001 -0.00015 -0.00020 -0.00035 3.13272 D22 -0.00025 -0.00007 -0.00032 -0.00128 -0.00161 -0.00185 D23 -3.13511 0.00000 0.00003 0.00009 0.00012 -3.13499 D24 0.00240 0.00005 0.00032 0.00084 0.00116 0.00357 D25 3.13205 0.00003 -0.00046 0.00232 0.00186 3.13390 D26 -0.00836 -0.00002 -0.00023 -0.00113 -0.00135 -0.00971 D27 -3.12384 0.00003 -0.00042 -0.00224 -0.00269 -3.12653 D28 0.01387 0.00001 0.00026 0.00031 0.00056 0.01443 D29 -3.14067 -0.00001 0.00010 0.00116 0.00126 -3.13941 D30 0.92229 -0.00009 0.00062 0.00120 0.00182 0.92411 D31 3.03788 0.00008 0.00045 0.00052 0.00096 3.03885 D32 -1.13145 0.00008 0.00077 0.00063 0.00139 -1.13005 D33 3.05193 -0.00010 0.00103 0.00036 0.00138 3.05331 D34 -1.11566 0.00007 0.00085 -0.00033 0.00052 -1.11514 D35 0.99819 0.00007 0.00117 -0.00021 0.00095 0.99915 D36 -1.14210 -0.00013 0.00077 0.00054 0.00131 -1.14079 D37 0.97350 0.00004 0.00059 -0.00014 0.00045 0.97395 D38 3.08735 0.00004 0.00091 -0.00003 0.00088 3.08823 D39 -1.05720 0.00010 0.00212 0.00125 0.00336 -1.05384 D40 1.07078 0.00009 0.00256 -0.00027 0.00230 1.07308 D41 3.13481 0.00014 0.00235 0.00053 0.00288 3.13769 D42 3.11637 -0.00006 0.00204 0.00133 0.00337 3.11974 D43 -1.03884 -0.00006 0.00248 -0.00019 0.00231 -1.03653 D44 1.02520 -0.00002 0.00228 0.00061 0.00289 1.02808 D45 1.00988 0.00001 0.00194 0.00112 0.00306 1.01294 D46 3.13786 0.00001 0.00238 -0.00040 0.00200 3.13986 D47 -1.08129 0.00005 0.00218 0.00041 0.00258 -1.07872 D48 -0.01525 0.00007 0.00029 -0.00142 -0.00112 -0.01637 D49 -3.14062 0.00008 -0.00022 -0.00064 -0.00087 -3.14149 D50 2.06574 0.00005 0.00035 -0.00079 -0.00044 2.06530 D51 -1.05963 0.00006 -0.00016 -0.00002 -0.00018 -1.05982 D52 -2.11496 0.00000 0.00055 -0.00078 -0.00022 -2.11519 D53 1.04286 0.00002 0.00004 -0.00000 0.00003 1.04288 D54 1.00599 0.00018 0.00066 -0.00240 -0.00173 1.00425 D55 3.10132 0.00017 0.00068 -0.00242 -0.00175 3.09958 D56 -1.09133 0.00019 0.00042 -0.00156 -0.00114 -1.09247 D57 -1.13095 -0.00019 0.00043 -0.00047 -0.00003 -1.13098 D58 0.96439 -0.00021 0.00044 -0.00049 -0.00004 0.96435 D59 3.05493 -0.00019 0.00019 0.00037 0.00056 3.05549 D60 3.08623 0.00001 0.00074 -0.00213 -0.00139 3.08485 D61 -1.10162 0.00000 0.00075 -0.00214 -0.00140 -1.10302 D62 0.98892 0.00001 0.00050 -0.00129 -0.00079 0.98813 D63 2.38071 -0.00002 0.00130 -0.00050 0.00080 2.38151 D64 -0.78934 -0.00007 0.00157 0.00067 0.00223 -0.78711 D65 -1.75368 -0.00001 0.00134 -0.00199 -0.00065 -1.75433 D66 1.35945 -0.00006 0.00160 -0.00082 0.00079 1.36023 D67 0.32020 -0.00007 0.00112 -0.00059 0.00053 0.32073 D68 -2.84985 -0.00012 0.00138 0.00058 0.00196 -2.84789 D69 -0.01291 0.00000 -0.00017 0.00066 0.00048 -0.01243 D70 -3.14055 0.00003 -0.00001 -0.00026 -0.00027 -3.14082 D71 3.10436 -0.00001 -0.00003 -0.00001 -0.00005 3.10431 D72 -0.02327 0.00001 0.00013 -0.00093 -0.00080 -0.02408 D73 2.86537 0.00002 -0.00014 -0.00027 -0.00041 2.86497 D74 -0.27684 0.00001 -0.00013 -0.00002 -0.00015 -0.27699 D75 -0.29090 0.00000 -0.00031 0.00070 0.00039 -0.29051 D76 2.85007 -0.00001 -0.00030 0.00095 0.00065 2.85072 D77 3.13094 -0.00001 -0.00003 0.00025 0.00021 3.13115 D78 -0.02960 -0.00001 0.00016 -0.00026 -0.00010 -0.02970 D79 -0.01004 -0.00000 -0.00004 -0.00000 -0.00004 -0.01008 D80 3.11261 0.00000 0.00016 -0.00051 -0.00036 3.11225 D81 -3.13404 0.00001 0.00000 -0.00025 -0.00024 -3.13428 D82 -0.00110 0.00001 -0.00009 -0.00006 -0.00015 -0.00125 D83 0.00695 -0.00000 0.00001 -0.00000 0.00001 0.00696 D84 3.13988 -0.00000 -0.00008 0.00019 0.00010 3.13999 D85 0.00629 0.00000 0.00007 0.00001 0.00007 0.00636 D86 3.13825 0.00000 0.00012 -0.00021 -0.00010 3.13815 D87 -3.11659 -0.00000 -0.00014 0.00052 0.00038 -3.11621 D88 0.01537 -0.00000 -0.00009 0.00030 0.00021 0.01558 D89 3.13849 0.00000 -0.00000 -0.00015 -0.00015 3.13834 D90 0.00065 -0.00000 -0.00005 -0.00001 -0.00007 0.00059 D91 0.00649 0.00000 -0.00005 0.00006 0.00001 0.00651 D92 -3.13134 -0.00000 -0.00010 0.00020 0.00010 -3.13124 D93 -3.14153 -0.00000 -0.00003 0.00015 0.00012 -3.14141 D94 0.00368 -0.00000 0.00008 -0.00011 -0.00003 0.00365 D95 -0.00370 0.00000 0.00002 0.00001 0.00004 -0.00366 D96 3.14152 0.00000 0.00013 -0.00025 -0.00012 3.14140 D97 -0.00017 0.00000 -0.00000 -0.00001 -0.00001 -0.00018 D98 -3.13306 0.00000 0.00010 -0.00020 -0.00010 -3.13316 D99 3.13779 -0.00000 -0.00012 0.00026 0.00015 3.13793 D100 0.00490 0.00000 -0.00001 0.00007 0.00005 0.00495 D101 -3.12580 -0.00000 -0.00016 0.00025 0.00008 -3.12572 D102 0.01558 0.00001 0.00008 -0.00044 -0.00035 0.01523 D103 0.00045 -0.00002 0.00033 -0.00049 -0.00016 0.00029 D104 -3.14136 -0.00001 0.00058 -0.00117 -0.00059 3.14124 D105 -0.01383 0.00005 0.00039 -0.00089 -0.00050 -0.01433 D106 3.12609 -0.00001 0.00005 -0.00012 -0.00008 3.12601 D107 -3.13970 0.00007 -0.00013 -0.00013 -0.00025 -3.13995 D108 0.00022 0.00001 -0.00048 0.00064 0.00016 0.00039 D109 3.14071 0.00001 -0.00011 0.00011 0.00000 3.14071 D110 -0.00081 0.00002 -0.00001 0.00019 0.00018 -0.00063 D111 -0.00067 -0.00000 -0.00038 0.00080 0.00043 -0.00023 D112 3.14100 0.00001 -0.00028 0.00089 0.00062 -3.14157 D113 -3.14105 0.00000 -0.00009 0.00008 -0.00001 -3.14106 D114 0.00049 -0.00000 0.00005 0.00007 0.00013 0.00062 D115 0.00047 -0.00000 -0.00019 -0.00001 -0.00020 0.00027 D116 -3.14118 -0.00001 -0.00005 -0.00001 -0.00006 -3.14124 D117 0.00020 -0.00001 0.00005 0.00014 0.00019 0.00040 D118 -3.14059 -0.00002 0.00007 0.00019 0.00026 -3.14033 D119 -3.14134 -0.00000 -0.00010 0.00014 0.00005 -3.14128 D120 0.00106 -0.00001 -0.00008 0.00019 0.00012 0.00117 D121 3.13939 -0.00006 -0.00005 0.00028 0.00023 3.13962 D122 -0.00056 0.00001 0.00029 -0.00047 -0.00019 -0.00074 D123 -0.00298 -0.00005 -0.00007 0.00023 0.00016 -0.00282 D124 3.14026 0.00001 0.00027 -0.00052 -0.00025 3.14001 Item Value Threshold Converged? Maximum Force 0.000476 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.024268 0.000006 NO RMS Displacement 0.006252 0.000004 NO Predicted change in Energy=-5.091133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977921 7.946384 6.681840 2 9 0 -1.997870 10.817729 2.804983 3 9 0 2.385023 9.372150 -0.034299 4 8 0 1.068924 8.410686 4.472788 5 7 0 1.117746 11.180686 5.102966 6 7 0 2.118929 10.900983 5.962055 7 7 0 2.715757 12.581165 4.572302 8 7 0 -0.495340 7.382858 6.483299 9 7 0 3.789493 4.263058 11.967370 10 6 0 3.050976 11.765621 5.603976 11 6 0 1.490828 12.178803 4.283111 12 6 0 -0.110673 10.421016 5.120773 13 6 0 -0.062420 9.186266 4.181575 14 6 0 -1.363623 8.341383 4.372198 15 6 0 -1.382420 7.122302 3.443081 16 6 0 -1.485646 7.885937 5.799595 17 6 0 -2.192239 7.254688 8.038108 18 6 0 -0.869251 7.026373 7.760298 19 6 0 2.995494 4.737358 11.263276 20 6 0 0.123375 6.444236 8.672964 21 6 0 -0.113679 6.373578 10.053194 22 6 0 0.821922 5.812114 10.905628 23 6 0 2.025275 5.314038 10.386989 24 6 0 2.277490 5.386282 9.010849 25 6 0 1.332190 5.947023 8.167004 26 6 0 0.064165 9.646620 2.735061 27 6 0 1.180807 9.291500 1.978027 28 6 0 1.298048 9.729807 0.668367 29 6 0 0.336810 10.521514 0.060617 30 6 0 -0.782008 10.882762 0.803725 31 6 0 -0.897337 10.444652 2.112522 32 1 0 4.004898 11.812919 6.112185 33 1 0 0.846570 12.578475 3.512281 34 1 0 0.883390 7.967011 5.324011 35 1 0 -2.219612 8.981317 4.140031 36 1 0 -2.741879 7.038099 8.942924 37 1 0 -1.030284 6.776640 10.471289 38 1 0 0.631487 5.764562 11.972334 39 1 0 3.208955 5.000815 8.610314 40 1 0 1.522388 5.996631 7.100695 41 1 0 1.951960 8.673650 2.420916 42 1 0 0.462586 10.845213 -0.966380 43 1 0 -1.567059 11.499676 0.380528 44 1 0 -0.936327 11.079409 4.845733 45 1 0 -0.255905 10.091607 6.151132 46 1 0 -0.502612 6.499418 3.620543 47 1 0 -2.278174 6.521754 3.620791 48 1 0 -1.382566 7.436242 2.396394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.922921 0.000000 3 F 8.712089 5.418577 0.000000 4 O 4.633836 4.240361 4.792741 0.000000 5 N 5.452342 3.888384 5.591805 2.841198 0.000000 6 N 5.935118 5.188648 6.193900 3.085775 1.348568 7 N 7.638673 5.333986 5.623872 4.484959 2.190111 8 N 2.553467 5.252233 7.398165 2.746908 4.350960 9 N 9.343533 12.665173 13.119276 8.987383 10.105040 10 C 7.217753 5.850104 6.161359 4.057549 2.080995 11 C 6.605830 4.025966 5.226559 3.796404 1.344467 12 C 4.096565 3.013599 5.822661 2.419247 1.444447 13 C 4.035936 2.881432 4.878332 1.402237 2.493885 14 C 2.845423 2.998453 5.876396 2.435611 3.840944 15 C 3.703282 3.800281 5.598894 2.954542 5.047428 16 C 1.734617 4.222023 7.157179 2.926021 4.256560 17 C 1.713243 6.333928 9.518336 4.968200 5.914771 18 C 2.540863 6.340609 8.766339 4.059626 5.316755 19 C 8.183465 11.551940 12.226576 7.957118 9.109985 20 C 3.979832 7.619733 9.460664 4.733124 6.013951 21 C 4.695064 8.708457 10.816305 6.057168 7.009240 22 C 6.069127 9.931157 11.610303 6.942263 7.910750 23 C 6.759389 10.196232 11.189322 6.744005 7.947457 24 C 6.292674 9.289354 9.885009 5.585843 7.084607 25 C 4.977973 7.972726 8.949934 4.448165 6.068405 26 C 5.265183 2.372420 3.623682 2.357280 3.011704 27 C 6.421076 3.621770 2.346507 2.648054 3.652156 28 C 7.591203 4.075755 1.342823 4.033137 4.669392 29 C 7.839600 3.615248 2.350579 4.945588 5.144867 30 C 6.927957 2.342559 3.607536 4.795741 4.709703 31 C 5.607926 1.352724 4.066078 3.684298 3.680361 32 H 8.002147 6.925404 6.808863 4.783592 3.123122 33 H 6.791842 3.419260 5.022508 4.282812 2.134861 34 H 4.093146 4.772186 5.739408 0.977677 3.229782 35 H 2.847264 2.281213 6.227394 3.354224 4.111255 36 H 2.448101 7.246618 10.598275 6.032273 6.841272 37 H 4.418316 8.720027 11.347615 6.561919 7.268324 38 H 6.765907 10.792977 12.658942 7.964704 8.761225 39 H 7.118485 9.728792 9.721973 5.772874 7.407121 40 H 4.922374 7.354478 7.940176 3.597108 5.570375 41 H 6.556532 4.510626 2.589117 2.249240 3.764908 42 H 8.873306 4.503085 2.595082 5.989918 6.113815 43 H 7.370411 2.555119 4.507483 5.765142 5.441632 44 H 4.165962 2.315170 6.144982 3.358898 2.072592 45 H 3.506139 3.841668 6.763998 2.719835 2.042464 46 H 4.194331 4.642063 5.472558 2.617058 5.170822 47 H 3.448078 4.381726 6.574941 3.936627 5.952710 48 H 4.601136 3.461214 4.883721 3.357195 5.253375 6 7 8 9 10 6 N 0.000000 7 N 2.260670 0.000000 8 N 4.413989 6.401988 0.000000 9 N 9.105857 11.181718 7.626793 0.000000 10 C 1.320806 1.357143 5.705977 9.865426 0.000000 11 C 2.201405 1.321354 5.637976 11.269015 2.085537 12 C 2.430895 3.599413 3.351843 10.000381 3.469506 13 C 3.296763 4.404120 2.955948 9.984678 4.285969 14 C 4.605146 5.887031 2.475770 10.043603 5.721133 15 C 5.734380 6.918771 3.177693 10.372437 6.773838 16 C 4.702112 6.418972 1.304318 8.887845 5.972533 17 C 6.015948 8.029420 2.305065 7.756936 7.332449 18 C 5.213013 7.339708 1.377541 6.858516 6.517543 19 C 8.176893 10.313714 6.483268 1.162386 9.023704 20 C 5.585146 7.822900 2.461392 5.389904 6.804900 21 C 6.497642 8.751001 3.729405 4.832506 7.673637 22 C 7.212332 9.461379 4.874363 3.511886 8.277707 23 C 7.127607 9.332657 5.086483 2.591259 8.096431 24 C 6.303349 8.465170 4.250107 3.505538 7.273308 25 C 5.479278 7.671244 2.869904 4.828752 6.586305 26 C 4.026036 4.360957 4.414402 11.317964 4.652083 27 C 4.398067 4.461864 5.172027 11.483790 4.771406 28 C 5.483487 5.037941 6.522104 12.796878 5.619389 29 C 6.176319 5.500623 7.196838 13.887406 6.296295 30 C 5.918119 5.414897 6.677505 13.760307 6.205934 31 C 4.911721 4.865147 5.351623 12.541790 5.433635 32 H 2.100249 2.150192 6.325765 9.556672 1.081888 33 H 3.230212 2.148840 6.133686 12.218653 3.145684 34 H 3.246822 5.021260 1.893694 8.142414 4.382493 35 H 5.082109 6.124021 3.319502 10.937941 6.137962 36 H 6.887300 8.922651 3.348962 7.714074 8.188724 37 H 6.874659 9.084238 4.069119 5.637960 8.076963 38 H 8.044798 10.274762 5.832506 3.496790 9.078690 39 H 6.558462 8.602935 4.890820 3.485847 7.404432 40 H 5.070013 7.153529 2.524684 5.641769 6.152884 41 H 4.186712 4.525541 4.915117 10.675421 4.571651 42 H 7.123889 6.226340 8.270625 14.888752 7.121551 43 H 6.715533 6.089589 7.439126 14.673656 6.977205 44 H 3.257698 3.958251 4.067011 10.932232 4.116358 45 H 2.516083 4.185854 2.739523 9.174194 3.746620 46 H 5.632844 6.946322 2.995980 9.648471 6.655440 47 H 6.632773 7.909563 3.480510 10.563317 7.735050 48 H 6.081023 6.928280 4.182441 11.332381 6.977707 11 12 13 14 15 11 C 0.000000 12 C 2.521170 0.000000 13 C 3.373154 1.552104 0.000000 14 C 4.783473 2.540693 1.563103 0.000000 15 C 5.876173 3.913248 2.558852 1.532896 0.000000 16 C 5.439468 2.962765 2.516826 1.503258 2.479305 17 C 7.204991 4.782195 4.810402 3.912341 4.667720 18 C 6.648935 4.366479 4.257155 3.667817 4.348668 19 C 10.313187 8.926510 8.904724 8.915036 9.274133 20 C 7.350237 5.337379 5.265531 4.930205 5.484421 21 C 8.340799 6.380481 6.510741 6.140712 6.772289 22 C 9.210857 7.454949 7.574949 7.338905 7.890839 23 C 9.201519 7.640454 7.606562 7.538379 7.943555 24 C 8.313162 6.795922 6.575480 6.596014 6.885401 25 C 7.344717 5.601606 5.321774 5.234589 5.573674 26 C 3.292989 2.514334 1.523270 2.534253 2.994342 27 C 3.707566 3.580583 2.532255 3.620621 3.663596 28 C 4.370483 4.720824 3.806434 4.767658 4.656503 29 C 4.680579 5.080897 4.350238 5.121930 5.094257 30 C 4.353348 4.393268 3.847828 4.419376 4.633331 31 C 3.663615 3.109497 2.561562 3.122065 3.611606 32 H 3.130484 4.456256 5.212450 6.625717 7.625563 33 H 1.081197 2.856255 3.575095 4.855652 5.894321 34 H 4.380827 2.655486 1.919974 2.468839 3.063548 35 H 4.900179 2.735363 2.167304 1.093680 2.154662 36 H 8.127515 5.742492 5.870652 4.948705 5.665994 37 H 8.592608 6.538745 6.804671 6.305430 7.045509 38 H 10.050130 8.317287 8.537300 8.269374 8.868340 39 H 8.555709 7.250890 6.916185 7.073153 7.230611 40 H 6.794043 5.114896 4.605067 4.612116 4.804497 41 H 3.995811 3.820598 2.724045 3.861475 3.817014 42 H 5.512976 6.128784 5.434076 6.172893 6.058668 43 H 5.004203 5.074888 4.697209 5.094078 5.345534 44 H 2.723287 1.091252 2.188334 2.811335 4.221982 45 H 3.301055 1.091441 2.176289 2.730372 4.173650 46 H 6.055428 4.217017 2.779870 2.167755 1.092492 47 H 6.829806 4.706618 3.510508 2.170730 1.092984 48 H 5.857301 4.236606 2.827055 2.173348 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430780 0.000000 18 C 2.227813 1.370987 0.000000 19 C 7.736018 6.606908 5.696200 0.000000 20 C 3.594955 2.534155 1.468723 4.227555 0.000000 21 C 4.718329 3.026109 2.500880 3.715976 1.402221 22 C 5.974712 4.403278 3.771948 2.451006 2.423290 23 C 6.323402 5.202959 4.267303 1.428903 2.798652 24 C 5.542708 4.941219 3.762413 2.451543 2.423560 25 C 4.159833 3.761409 2.485306 3.717091 1.401588 26 C 3.859182 6.239792 5.743689 10.267618 6.746662 27 C 4.867233 7.228459 6.539740 10.499960 7.351684 28 C 6.121952 8.521818 7.893112 11.834608 8.732033 29 C 6.572935 8.983797 8.541410 12.885055 9.531121 30 C 5.868116 8.215106 7.954449 12.705815 9.079932 31 C 4.526326 6.853116 6.601726 11.465759 7.751424 32 H 6.757586 7.930394 7.027419 8.810005 7.102574 33 H 5.717600 7.619723 7.198301 11.232939 8.048885 34 H 2.417660 4.163318 3.145161 7.082832 3.756587 35 H 2.119603 4.263450 4.330314 9.795364 5.698583 36 H 3.489623 1.080605 2.214831 6.602643 2.938576 37 H 4.823134 2.738437 2.727227 4.581790 2.162266 38 H 6.861865 5.066758 4.646033 2.673283 3.406755 39 H 6.185737 5.880498 4.632189 2.674543 3.407080 40 H 3.782936 4.032357 2.686146 4.591611 2.151655 41 H 4.883963 7.123249 6.259533 9.735023 6.884919 42 H 7.637495 10.050909 9.618328 13.902733 10.601915 43 H 6.513987 8.777773 8.657851 13.600737 9.857968 44 H 3.377849 5.137807 4.992623 9.842036 6.103727 45 H 2.549671 3.918951 3.515860 8.085394 4.450484 46 H 2.763523 4.789588 4.189234 8.587955 5.091352 47 H 2.690034 4.478534 4.401730 9.455328 5.594452 48 H 3.434331 5.702409 5.403976 10.250512 6.530488 21 22 23 24 25 21 C 0.000000 22 C 1.384643 0.000000 23 C 2.410222 1.401829 0.000000 24 C 2.789073 2.426974 1.400926 0.000000 25 C 2.414581 2.789021 2.410263 1.385675 0.000000 26 C 8.018697 9.057361 9.009396 7.901569 6.693348 27 C 8.683219 9.588378 9.340449 8.118745 7.036468 28 C 10.066391 10.971623 10.699509 9.456347 8.398820 29 C 10.828662 11.833345 11.687715 10.499690 9.361104 30 C 10.311745 11.416327 11.433743 10.340634 9.113136 31 C 8.957791 10.086375 10.165218 9.124338 7.864872 32 H 7.879128 8.313729 8.026725 7.258639 6.765677 33 H 9.066773 10.022267 10.070899 9.165665 8.116553 34 H 5.089042 5.983461 5.828886 4.711310 3.516302 35 H 6.797114 8.066479 8.395981 7.541424 6.167557 36 H 2.929457 4.249226 5.271002 5.284617 4.288418 37 H 1.085092 2.132985 3.388621 3.873932 3.402833 38 H 2.146921 1.084614 2.158457 3.409225 3.873604 39 H 3.873794 3.409487 2.157726 1.084730 2.148041 40 H 3.396478 3.873270 3.393900 2.142753 1.084275 41 H 8.234614 9.025282 8.645848 7.371564 6.390316 42 H 11.906242 12.899836 12.725363 11.516896 10.400345 43 H 11.043082 12.199727 12.300254 11.253292 9.993339 44 H 7.066770 8.219377 8.527374 7.751677 6.520613 45 H 5.391666 6.486987 6.780224 6.061036 4.874768 46 H 6.445627 7.436346 7.319845 6.166315 4.933756 47 H 6.788432 7.948776 8.109235 7.148153 5.833789 48 H 7.833641 8.938939 8.942413 7.832583 6.548864 26 27 28 29 30 26 C 0.000000 27 C 1.395027 0.000000 28 C 2.408446 1.386025 0.000000 29 C 2.827088 2.429347 1.385691 0.000000 30 C 2.444201 2.786349 2.382071 1.390850 0.000000 31 C 1.396029 2.380447 2.723289 2.395693 1.384988 32 H 5.623806 5.605739 6.426628 7.193335 7.208288 33 H 3.132411 3.642781 4.050504 4.050299 3.586639 34 H 3.192942 3.610865 4.995439 5.876016 5.630999 35 H 2.762645 4.041451 4.998661 5.054614 4.100382 36 H 7.294917 8.305123 9.593465 10.025362 9.212442 37 H 8.323690 9.129564 10.499504 11.147875 10.506363 38 H 10.035907 10.612598 11.997797 12.829826 12.366559 39 H 8.123534 8.155403 9.438721 10.574718 10.557837 40 H 5.874316 6.100374 7.440549 8.452388 8.296767 41 H 2.146888 1.082852 2.148138 3.405044 3.869117 42 H 3.911014 3.405788 2.148145 1.084123 2.164185 43 H 3.411530 3.870247 3.379960 2.164223 1.084428 44 H 2.740219 3.987807 4.925874 4.982917 4.049730 45 H 3.459768 4.485434 5.710200 6.134371 5.431158 46 H 3.318161 3.650682 4.732138 5.436447 5.217876 47 H 4.004480 4.725962 5.638951 5.959116 5.403033 48 H 2.663362 3.191848 3.928384 4.234502 3.843926 31 32 33 34 35 31 C 0.000000 32 H 6.473127 0.000000 33 H 3.090912 4.161804 0.000000 34 H 4.429826 5.015580 4.954728 0.000000 35 H 2.828524 7.117014 4.768133 3.472643 0.000000 36 H 7.852472 8.736760 8.547785 5.205955 5.207364 37 H 9.129127 8.349787 9.252657 5.619038 6.808813 38 H 11.020727 9.072148 10.864998 7.008169 8.934274 39 H 9.419039 7.299241 9.433543 5.000636 8.080667 40 H 7.107870 6.400719 7.526893 2.728978 5.628184 41 H 3.368984 5.262607 4.202454 3.173191 4.522392 42 H 3.389614 7.974366 4.817680 6.930378 6.061660 43 H 2.135745 7.999795 4.098449 6.551523 4.571851 44 H 2.806221 5.153410 2.684030 3.636913 2.558676 45 H 4.104442 4.595527 3.789921 2.548731 3.022155 46 H 4.242028 7.399947 6.227917 2.641332 3.062317 47 H 4.423880 8.583733 6.816133 3.871074 2.514457 48 H 3.060483 7.873193 5.714614 3.739949 2.475515 36 37 38 39 40 36 H 0.000000 37 H 2.309506 0.000000 38 H 4.709439 2.457422 0.000000 39 H 6.298696 4.958621 4.304628 0.000000 40 H 4.760508 4.299471 4.957865 2.472874 0.000000 41 H 8.200227 8.792094 10.071545 7.306052 5.408446 42 H 11.088598 12.231198 13.901506 11.550437 9.471516 43 H 9.726279 11.154311 13.118503 11.522799 9.218939 44 H 6.031515 7.083044 9.027407 8.264667 6.079865 45 H 4.826809 5.500220 7.307338 6.630912 4.564299 46 H 5.799330 6.876628 8.460414 6.396824 4.057694 47 H 5.367190 6.967892 8.876246 7.570811 5.179745 48 H 6.698007 8.109446 9.927213 8.100999 5.713291 41 42 43 44 45 41 H 0.000000 42 H 4.290419 0.000000 43 H 4.953090 2.522289 0.000000 44 H 4.473210 5.982680 4.529073 0.000000 45 H 4.560678 7.193270 6.082899 1.772792 0.000000 46 H 3.491606 6.391979 6.052547 4.760831 4.400974 47 H 4.895344 6.873587 5.982032 4.906450 4.820379 48 H 3.556802 5.131658 4.539741 4.412602 4.734806 46 47 48 46 H 0.000000 47 H 1.775703 0.000000 48 H 1.774965 1.771314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302240 0.0728289 0.0657467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7321464237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.004326 -0.000242 -0.000414 Rot= 1.000000 -0.000004 0.000020 -0.000123 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3011 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2857 2397. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75083984 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000052125 0.000081303 0.000085184 2 9 0.000038236 0.000131237 -0.000013010 3 9 0.000065177 -0.000025976 -0.000032747 4 8 0.000165831 0.000100977 -0.000053326 5 7 0.000155350 0.000017568 0.000022078 6 7 0.000013394 -0.000058813 -0.000026151 7 7 0.000124424 0.000009679 -0.000092537 8 7 -0.000092295 -0.000178143 0.000191830 9 7 -0.000085917 0.000132352 0.000391831 10 6 -0.000071533 0.000072876 0.000066043 11 6 -0.000064358 0.000124448 -0.000011158 12 6 -0.000079576 0.000143631 0.000037106 13 6 0.000091539 -0.000077534 -0.000074977 14 6 -0.000180181 -0.000116107 0.000077890 15 6 -0.000063097 -0.000027405 -0.000037037 16 6 -0.000222303 -0.000089591 0.000004790 17 6 -0.000055203 -0.000071559 -0.000000242 18 6 -0.000058484 0.000074856 -0.000040954 19 6 0.000241073 -0.000297415 -0.000812305 20 6 -0.000062325 0.000025897 -0.000001877 21 6 -0.000078193 0.000015253 0.000140506 22 6 -0.000106483 0.000064332 0.000025495 23 6 -0.000180303 0.000158914 0.000372100 24 6 0.000155501 -0.000044729 -0.000084430 25 6 0.000111279 -0.000063855 -0.000023389 26 6 -0.000039743 0.000116790 -0.000028306 27 6 0.000011316 0.000033457 0.000024664 28 6 -0.000008827 0.000006849 -0.000017451 29 6 -0.000055895 0.000030487 0.000044040 30 6 -0.000020906 0.000029723 -0.000000069 31 6 0.000028203 -0.000150422 -0.000070967 32 1 -0.000005019 -0.000014040 -0.000000264 33 1 0.000013301 0.000008563 0.000035238 34 1 0.000277373 -0.000015124 -0.000017024 35 1 0.000039938 -0.000160672 0.000068710 36 1 -0.000026535 -0.000009585 -0.000001361 37 1 0.000016124 -0.000030258 0.000013674 38 1 -0.000041799 0.000016420 0.000001020 39 1 0.000010596 -0.000001983 -0.000035774 40 1 0.000025238 -0.000028659 0.000026637 41 1 -0.000008689 -0.000017732 -0.000010314 42 1 0.000000717 0.000004544 -0.000013922 43 1 0.000008972 0.000000184 -0.000002858 44 1 -0.000005758 0.000012759 -0.000001488 45 1 -0.000027932 0.000069650 -0.000094109 46 1 -0.000018816 -0.000027913 -0.000021796 47 1 0.000025257 0.000038769 -0.000001208 48 1 -0.000010793 -0.000014005 -0.000007785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812305 RMS 0.000114887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840744 RMS 0.000136662 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= 8.12D-06 DEPred=-5.09D-07 R=-1.60D+01 Trust test=-1.60D+01 RLast= 2.02D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00328 0.00573 0.00746 0.00805 Eigenvalues --- 0.01058 0.01177 0.01268 0.01473 0.01593 Eigenvalues --- 0.01712 0.01784 0.01801 0.01999 0.02070 Eigenvalues --- 0.02080 0.02141 0.02147 0.02152 0.02174 Eigenvalues --- 0.02182 0.02184 0.02198 0.02211 0.02219 Eigenvalues --- 0.02230 0.02237 0.02240 0.02251 0.02261 Eigenvalues --- 0.02265 0.02270 0.02331 0.02450 0.02470 Eigenvalues --- 0.02522 0.02838 0.04165 0.04430 0.04962 Eigenvalues --- 0.05191 0.05424 0.05553 0.05627 0.05889 Eigenvalues --- 0.06557 0.06864 0.07792 0.09556 0.12703 Eigenvalues --- 0.15313 0.15813 0.15988 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16012 0.16066 0.16226 0.16832 Eigenvalues --- 0.18209 0.18666 0.20739 0.21218 0.22027 Eigenvalues --- 0.22212 0.22435 0.23006 0.23454 0.23535 Eigenvalues --- 0.23824 0.24287 0.24514 0.24840 0.24989 Eigenvalues --- 0.24999 0.25000 0.25123 0.25283 0.25693 Eigenvalues --- 0.26412 0.27419 0.29037 0.29192 0.29352 Eigenvalues --- 0.30323 0.31187 0.33519 0.34386 0.34469 Eigenvalues --- 0.34533 0.34570 0.34606 0.34750 0.35303 Eigenvalues --- 0.35363 0.35419 0.35453 0.35481 0.35499 Eigenvalues --- 0.35637 0.35794 0.35858 0.35903 0.35979 Eigenvalues --- 0.36118 0.38549 0.41054 0.41706 0.42457 Eigenvalues --- 0.42963 0.43172 0.44654 0.45543 0.46643 Eigenvalues --- 0.46731 0.46849 0.47027 0.47112 0.47603 Eigenvalues --- 0.47742 0.48115 0.48533 0.49777 0.52225 Eigenvalues --- 0.52480 0.53793 0.54458 0.56570 0.59568 Eigenvalues --- 0.63432 0.64556 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.58461340D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42221 0.69641 -0.00180 3.00000 -1.03716 RFO-DIIS coefs: -0.71445 -0.45902 -0.90618 Iteration 1 RMS(Cart)= 0.00351528 RMS(Int)= 0.00001292 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27795 0.00006 0.00011 -0.00018 -0.00006 3.27790 R2 3.23756 -0.00007 -0.00007 0.00002 -0.00005 3.23751 R3 2.55628 -0.00000 -0.00008 0.00002 -0.00006 2.55621 R4 2.53757 0.00008 0.00018 -0.00012 0.00005 2.53762 R5 2.64984 0.00030 0.00045 -0.00047 -0.00002 2.64982 R6 1.84754 -0.00006 -0.00010 0.00025 0.00015 1.84769 R7 2.54842 -0.00002 0.00001 -0.00004 -0.00003 2.54840 R8 2.54067 0.00012 -0.00006 0.00004 -0.00003 2.54065 R9 2.72961 0.00022 0.00017 -0.00005 0.00012 2.72973 R10 2.49596 0.00002 -0.00002 0.00002 0.00000 2.49596 R11 2.56463 0.00003 0.00002 0.00003 0.00006 2.56469 R12 2.49700 0.00006 0.00009 -0.00004 0.00004 2.49704 R13 2.46480 0.00010 -0.00013 0.00024 0.00012 2.46492 R14 2.60317 0.00004 -0.00007 0.00014 0.00007 2.60324 R15 2.19659 0.00012 0.00003 0.00002 0.00005 2.19664 R16 2.04447 -0.00001 -0.00001 0.00001 0.00000 2.04447 R17 2.04317 -0.00003 -0.00000 -0.00003 -0.00003 2.04313 R18 2.93305 0.00026 -0.00006 0.00017 0.00010 2.93315 R19 2.06217 0.00001 0.00001 -0.00005 -0.00004 2.06212 R20 2.06252 -0.00011 0.00003 -0.00012 -0.00009 2.06244 R21 2.95384 0.00084 -0.00016 0.00040 0.00024 2.95408 R22 2.87856 0.00016 0.00013 -0.00015 -0.00002 2.87855 R23 2.89675 0.00007 0.00008 -0.00010 -0.00002 2.89673 R24 2.84075 0.00035 -0.00041 0.00063 0.00023 2.84097 R25 2.06676 -0.00014 -0.00002 -0.00011 -0.00013 2.06663 R26 2.06451 -0.00000 0.00000 0.00001 0.00002 2.06453 R27 2.06544 -0.00004 0.00003 -0.00009 -0.00006 2.06538 R28 2.06501 0.00000 -0.00006 0.00011 0.00004 2.06505 R29 2.59079 -0.00002 0.00010 -0.00013 -0.00004 2.59075 R30 2.04205 0.00001 -0.00001 0.00004 0.00002 2.04207 R31 2.77548 0.00003 0.00000 0.00000 0.00001 2.77549 R32 2.70024 -0.00009 0.00001 -0.00013 -0.00012 2.70011 R33 2.64981 0.00012 -0.00003 0.00015 0.00012 2.64993 R34 2.64862 0.00017 -0.00005 0.00023 0.00018 2.64880 R35 2.61660 -0.00004 0.00009 -0.00015 -0.00006 2.61654 R36 2.05053 -0.00002 -0.00001 -0.00001 -0.00002 2.05050 R37 2.64907 0.00017 -0.00005 0.00021 0.00016 2.64924 R38 2.04962 0.00001 -0.00003 0.00003 0.00001 2.04963 R39 2.64737 0.00005 -0.00002 0.00010 0.00008 2.64745 R40 2.61855 -0.00007 0.00006 -0.00012 -0.00006 2.61848 R41 2.04984 0.00002 -0.00003 0.00006 0.00003 2.04987 R42 2.04898 -0.00002 -0.00001 0.00000 -0.00000 2.04898 R43 2.63622 0.00004 0.00005 -0.00003 0.00002 2.63624 R44 2.63811 0.00003 -0.00001 0.00001 0.00001 2.63812 R45 2.61921 0.00004 -0.00006 0.00008 0.00003 2.61923 R46 2.04629 -0.00000 -0.00002 0.00005 0.00003 2.04632 R47 2.61858 0.00003 -0.00003 0.00008 0.00004 2.61862 R48 2.62833 -0.00004 -0.00001 -0.00001 -0.00002 2.62830 R49 2.04870 0.00001 -0.00000 0.00002 0.00002 2.04871 R50 2.61725 -0.00001 0.00004 -0.00003 0.00001 2.61726 R51 2.04927 -0.00001 -0.00001 0.00000 -0.00001 2.04926 A1 1.56484 0.00012 -0.00030 0.00045 0.00015 1.56499 A2 1.85324 0.00047 0.00137 -0.00210 -0.00073 1.85251 A3 1.91392 -0.00002 0.00011 -0.00004 0.00006 1.91398 A4 2.11115 -0.00001 -0.00016 0.00019 0.00002 2.11117 A5 2.25745 0.00003 0.00005 -0.00011 -0.00007 2.25737 A6 1.78791 0.00001 -0.00018 0.00014 -0.00004 1.78787 A7 1.78479 -0.00005 -0.00018 0.00014 -0.00004 1.78475 A8 1.96022 0.00004 -0.00028 0.00030 0.00003 1.96025 A9 2.00995 0.00005 0.00022 -0.00019 0.00003 2.00998 A10 2.12171 -0.00004 -0.00009 0.00004 -0.00005 2.12166 A11 2.15149 -0.00001 -0.00012 0.00014 0.00002 2.15151 A12 1.92820 0.00001 0.00004 -0.00005 -0.00002 1.92819 A13 2.14579 0.00000 0.00007 -0.00013 -0.00008 2.14571 A14 2.20913 -0.00001 -0.00006 0.00018 0.00010 2.20923 A15 1.96545 0.00012 0.00010 -0.00014 -0.00005 1.96540 A16 1.89973 -0.00006 -0.00015 0.00024 0.00010 1.89983 A17 1.85827 -0.00002 -0.00005 0.00019 0.00014 1.85841 A18 1.92942 -0.00002 0.00010 -0.00007 0.00002 1.92944 A19 1.91270 -0.00003 -0.00003 -0.00001 -0.00004 1.91266 A20 1.89584 -0.00000 0.00002 -0.00020 -0.00017 1.89567 A21 1.91710 -0.00004 -0.00029 0.00049 0.00018 1.91729 A22 1.92553 0.00029 -0.00024 0.00021 -0.00005 1.92548 A23 1.87268 -0.00013 0.00049 -0.00071 -0.00021 1.87247 A24 1.90744 0.00005 -0.00034 0.00047 0.00012 1.90757 A25 1.91429 -0.00006 0.00002 -0.00027 -0.00025 1.91405 A26 1.92659 -0.00011 0.00040 -0.00020 0.00020 1.92679 A27 1.94567 -0.00017 0.00047 -0.00070 -0.00025 1.94541 A28 1.92531 0.00076 -0.00079 0.00088 0.00008 1.92538 A29 1.88533 -0.00020 0.00027 -0.00005 0.00022 1.88556 A30 1.91090 -0.00032 -0.00013 0.00045 0.00028 1.91118 A31 1.90400 0.00013 0.00023 -0.00038 -0.00015 1.90385 A32 1.89158 -0.00020 0.00003 -0.00022 -0.00018 1.89140 A33 1.92314 0.00006 0.00030 -0.00030 -0.00001 1.92313 A34 1.92674 -0.00004 -0.00015 0.00009 -0.00006 1.92668 A35 1.93060 0.00002 0.00002 0.00000 0.00001 1.93061 A36 1.89686 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-0.00007 2.09009 A55 2.09973 -0.00004 -0.00003 -0.00008 -0.00011 2.09962 A56 2.09325 0.00005 0.00002 0.00017 0.00018 2.09343 A57 2.09366 0.00014 0.00014 -0.00009 0.00005 2.09371 A58 2.09552 -0.00023 -0.00014 -0.00012 -0.00026 2.09527 A59 2.09399 0.00009 -0.00000 0.00021 0.00021 2.09420 A60 2.09007 -0.00008 -0.00004 -0.00013 -0.00017 2.08991 A61 2.09323 0.00007 0.00002 0.00017 0.00019 2.09341 A62 2.09988 0.00001 0.00001 -0.00003 -0.00002 2.09986 A63 2.10841 0.00003 0.00006 -0.00004 0.00002 2.10843 A64 2.08296 0.00002 -0.00010 0.00024 0.00014 2.08311 A65 2.09178 -0.00006 0.00004 -0.00020 -0.00016 2.09162 A66 2.10007 -0.00007 0.00010 -0.00011 -0.00003 2.10004 A67 2.14003 0.00013 0.00002 0.00006 0.00006 2.14009 A68 2.04297 -0.00007 -0.00007 0.00005 -0.00003 2.04294 A69 2.09437 0.00003 0.00002 -0.00000 0.00001 2.09438 A70 2.08671 -0.00001 0.00017 -0.00018 -0.00002 2.08669 A71 2.10211 -0.00002 -0.00016 0.00018 0.00001 2.10211 A72 2.06996 -0.00000 -0.00008 0.00007 -0.00001 2.06994 A73 2.07624 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-0.83165 D7 -2.93179 -0.00009 0.00059 -0.00001 0.00057 -2.93122 D8 0.00281 0.00001 0.00040 -0.00030 0.00009 0.00290 D9 3.10857 0.00003 -0.00023 0.00053 0.00034 3.10891 D10 -0.00423 0.00003 0.00043 -0.00043 -0.00001 -0.00424 D11 -3.13506 0.00001 0.00022 -0.00013 0.00007 -3.13498 D12 -3.10610 0.00001 0.00104 -0.00136 -0.00029 -3.10639 D13 0.04626 -0.00001 0.00083 -0.00106 -0.00021 0.04605 D14 -1.57029 0.00001 -0.00003 0.00025 0.00022 -1.57007 D15 2.56699 -0.00001 -0.00011 0.00027 0.00015 2.56715 D16 0.52629 0.00004 -0.00005 0.00028 0.00023 0.52652 D17 1.52767 0.00004 -0.00074 0.00126 0.00053 1.52820 D18 -0.61823 0.00002 -0.00082 0.00128 0.00046 -0.61776 D19 -2.65893 0.00006 -0.00075 0.00129 0.00054 -2.65839 D20 -0.00057 -0.00004 -0.00111 0.00095 -0.00015 -0.00072 D21 3.13272 0.00001 0.00025 -0.00026 -0.00001 3.13272 D22 -0.00185 0.00005 0.00136 -0.00120 0.00014 -0.00171 D23 -3.13499 0.00000 -0.00003 0.00003 0.00000 -3.13499 D24 0.00357 -0.00005 -0.00101 0.00093 -0.00007 0.00349 D25 3.13390 -0.00003 -0.00078 0.00062 -0.00016 3.13374 D26 -0.00971 0.00004 0.00178 -0.00163 0.00015 -0.00956 D27 -3.12653 0.00012 0.00052 -0.00073 -0.00023 -3.12676 D28 0.01443 -0.00001 -0.00081 0.00128 0.00047 0.01490 D29 -3.13941 -0.00005 -0.00105 0.00131 0.00027 -3.13914 D30 0.92411 -0.00018 0.00052 -0.00034 0.00018 0.92429 D31 3.03885 0.00018 -0.00021 0.00052 0.00031 3.03916 D32 -1.13005 0.00004 0.00009 0.00039 0.00048 -1.12958 D33 3.05331 -0.00018 0.00048 -0.00018 0.00029 3.05360 D34 -1.11514 0.00018 -0.00025 0.00068 0.00042 -1.11471 D35 0.99915 0.00004 0.00004 0.00055 0.00059 0.99973 D36 -1.14079 -0.00021 0.00055 -0.00048 0.00006 -1.14072 D37 0.97395 0.00015 -0.00018 0.00038 0.00020 0.97415 D38 3.08823 0.00001 0.00011 0.00025 0.00036 3.08859 D39 -1.05384 0.00004 0.00058 0.00024 0.00082 -1.05302 D40 1.07308 0.00005 0.00009 0.00095 0.00105 1.07413 D41 3.13769 0.00011 -0.00014 0.00116 0.00101 3.13871 D42 3.11974 -0.00012 0.00135 -0.00080 0.00054 3.12028 D43 -1.03653 -0.00012 0.00085 -0.00009 0.00078 -1.03575 D44 1.02808 -0.00005 0.00063 0.00012 0.00074 1.02882 D45 1.01294 -0.00001 0.00129 -0.00063 0.00065 1.01359 D46 3.13986 -0.00001 0.00080 0.00008 0.00088 3.14074 D47 -1.07872 0.00006 0.00057 0.00029 0.00085 -1.07787 D48 -0.01637 0.00017 0.00228 0.00080 0.00309 -0.01328 D49 -3.14149 0.00018 0.00288 0.00047 0.00335 -3.13814 D50 2.06530 0.00001 0.00222 0.00083 0.00305 2.06835 D51 -1.05982 0.00002 0.00282 0.00049 0.00331 -1.05651 D52 -2.11519 -0.00004 0.00206 0.00110 0.00317 -2.11202 D53 1.04288 -0.00003 0.00266 0.00077 0.00342 1.04631 D54 1.00425 0.00031 -0.00042 0.00064 0.00023 1.00448 D55 3.09958 0.00031 -0.00044 0.00069 0.00024 3.09982 D56 -1.09247 0.00029 -0.00065 0.00082 0.00016 -1.09231 D57 -1.13098 -0.00032 0.00041 -0.00032 0.00011 -1.13087 D58 0.96435 -0.00032 0.00039 -0.00027 0.00012 0.96447 D59 3.05549 -0.00034 0.00018 -0.00014 0.00004 3.05553 D60 3.08485 0.00004 0.00034 -0.00009 0.00025 3.08510 D61 -1.10302 0.00004 0.00032 -0.00004 0.00026 -1.10275 D62 0.98813 0.00002 0.00011 0.00008 0.00019 0.98831 D63 2.38151 -0.00005 0.00033 0.00037 0.00069 2.38220 D64 -0.78711 -0.00014 0.00175 -0.00063 0.00111 -0.78600 D65 -1.75433 0.00003 0.00023 0.00038 0.00061 -1.75372 D66 1.36023 -0.00006 0.00165 -0.00062 0.00103 1.36126 D67 0.32073 -0.00012 0.00043 0.00005 0.00048 0.32122 D68 -2.84789 -0.00021 0.00185 -0.00095 0.00090 -2.84699 D69 -0.01243 -0.00002 -0.00053 -0.00033 -0.00087 -0.01329 D70 -3.14082 0.00002 -0.00027 -0.00037 -0.00065 -3.14147 D71 3.10431 -0.00002 0.00016 -0.00041 -0.00025 3.10406 D72 -0.02408 0.00002 0.00041 -0.00045 -0.00003 -0.02411 D73 2.86497 0.00003 0.00036 -0.00034 0.00002 2.86499 D74 -0.27699 0.00001 0.00028 -0.00015 0.00012 -0.27686 D75 -0.29051 -0.00001 0.00009 -0.00030 -0.00021 -0.29072 D76 2.85072 -0.00003 0.00001 -0.00011 -0.00010 2.85062 D77 3.13115 -0.00001 -0.00009 0.00024 0.00015 3.13130 D78 -0.02970 -0.00000 0.00000 0.00021 0.00022 -0.02948 D79 -0.01008 0.00000 -0.00001 0.00006 0.00004 -0.01004 D80 3.11225 0.00001 0.00008 0.00003 0.00012 3.11237 D81 -3.13428 0.00001 0.00012 -0.00028 -0.00016 -3.13444 D82 -0.00125 0.00001 0.00018 -0.00040 -0.00023 -0.00148 D83 0.00696 -0.00000 0.00003 -0.00010 -0.00006 0.00689 D84 3.13999 -0.00001 0.00010 -0.00022 -0.00013 3.13986 D85 0.00636 -0.00000 -0.00005 0.00003 -0.00002 0.00634 D86 3.13815 0.00001 0.00004 0.00002 0.00005 3.13821 D87 -3.11621 -0.00002 -0.00015 0.00006 -0.00009 -3.11630 D88 0.01558 -0.00000 -0.00007 0.00005 -0.00002 0.01556 D89 3.13834 0.00002 0.00013 -0.00005 0.00008 3.13842 D90 0.00059 0.00001 0.00010 -0.00009 0.00000 0.00059 D91 0.00651 0.00001 0.00005 -0.00004 0.00001 0.00652 D92 -3.13124 -0.00001 0.00002 -0.00008 -0.00006 -3.13131 D93 -3.14141 -0.00002 -0.00011 0.00001 -0.00010 -3.14150 D94 0.00365 -0.00001 -0.00007 0.00006 -0.00000 0.00365 D95 -0.00366 -0.00001 -0.00008 0.00005 -0.00002 -0.00368 D96 3.14140 0.00000 -0.00004 0.00010 0.00007 3.14147 D97 -0.00018 0.00000 0.00001 0.00004 0.00005 -0.00012 D98 -3.13316 0.00001 -0.00004 0.00016 0.00012 -3.13305 D99 3.13793 -0.00001 -0.00004 -0.00001 -0.00004 3.13789 D100 0.00495 0.00000 -0.00009 0.00011 0.00002 0.00497 D101 -3.12572 -0.00000 0.00016 -0.00007 0.00008 -3.12564 D102 0.01523 0.00002 0.00041 -0.00002 0.00040 0.01563 D103 0.00029 -0.00001 -0.00040 0.00024 -0.00016 0.00013 D104 3.14124 0.00001 -0.00015 0.00030 0.00016 3.14139 D105 -0.01433 0.00007 0.00020 0.00043 0.00062 -0.01371 D106 3.12601 -0.00001 -0.00013 -0.00007 -0.00021 3.12580 D107 -3.13995 0.00008 0.00075 0.00011 0.00087 -3.13908 D108 0.00039 0.00000 0.00043 -0.00039 0.00004 0.00042 D109 3.14071 0.00001 0.00017 -0.00009 0.00007 3.14078 D110 -0.00063 0.00001 0.00007 0.00010 0.00016 -0.00046 D111 -0.00023 -0.00001 -0.00012 -0.00014 -0.00025 -0.00048 D112 -3.14157 -0.00001 -0.00021 0.00005 -0.00016 3.14146 D113 -3.14106 0.00000 0.00018 -0.00012 0.00006 -3.14100 D114 0.00062 -0.00001 -0.00011 0.00011 0.00000 0.00062 D115 0.00027 -0.00000 0.00028 -0.00031 -0.00003 0.00024 D116 -3.14124 -0.00001 -0.00001 -0.00008 -0.00008 -3.14132 D117 0.00040 -0.00001 -0.00026 0.00016 -0.00010 0.00030 D118 -3.14033 -0.00002 -0.00037 0.00014 -0.00023 -3.14056 D119 -3.14128 -0.00000 0.00001 -0.00006 -0.00004 -3.14133 D120 0.00117 -0.00001 -0.00010 -0.00008 -0.00018 0.00100 D121 3.13962 -0.00007 -0.00042 -0.00030 -0.00073 3.13889 D122 -0.00074 0.00001 -0.00009 0.00019 0.00010 -0.00064 D123 -0.00282 -0.00006 -0.00031 -0.00029 -0.00060 -0.00341 D124 3.14001 0.00002 0.00001 0.00021 0.00023 3.14023 Item Value Threshold Converged? Maximum Force 0.000841 0.000002 NO RMS Force 0.000137 0.000001 NO Maximum Displacement 0.020597 0.000006 NO RMS Displacement 0.003516 0.000004 NO Predicted change in Energy=-5.284828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978313 7.943316 6.680700 2 9 0 -1.993747 10.825465 2.809283 3 9 0 2.380334 9.368612 -0.037805 4 8 0 1.068919 8.408825 4.470584 5 7 0 1.118512 11.178621 5.103020 6 7 0 2.120447 10.898041 5.960921 7 7 0 2.715830 12.579967 4.572580 8 7 0 -0.495312 7.381851 6.482773 9 7 0 3.784988 4.272075 11.978269 10 6 0 3.052005 11.763313 5.603104 11 6 0 1.490693 12.177732 4.283989 12 6 0 -0.109980 10.418957 5.121162 13 6 0 -0.062432 9.184938 4.180879 14 6 0 -1.363751 8.339959 4.371323 15 6 0 -1.382380 7.121396 3.441540 16 6 0 -1.485879 7.884078 5.798700 17 6 0 -2.192700 7.251563 8.036946 18 6 0 -0.869316 7.025004 7.759684 19 6 0 2.996746 4.741058 11.264178 20 6 0 0.123614 6.444056 8.672782 21 6 0 -0.114060 6.373251 10.052962 22 6 0 0.821879 5.813081 10.905827 23 6 0 2.026136 5.316502 10.387617 24 6 0 2.279019 5.388870 9.011562 25 6 0 1.333343 5.948292 8.167318 26 6 0 0.063762 9.646825 2.734828 27 6 0 1.178328 9.289156 1.975919 28 6 0 1.295389 9.728895 0.666709 29 6 0 0.336027 10.524708 0.061311 30 6 0 -0.780625 10.888671 0.806327 31 6 0 -0.895812 10.448982 2.114612 32 1 0 4.006336 11.810153 6.110593 33 1 0 0.845604 12.578163 3.514271 34 1 0 0.882876 7.964045 5.321209 35 1 0 -2.219836 8.979748 4.139419 36 1 0 -2.742538 7.034170 8.941463 37 1 0 -1.031380 6.775087 10.470634 38 1 0 0.630919 5.765375 11.972436 39 1 0 3.211116 5.004515 8.611389 40 1 0 1.524007 5.997893 7.101094 41 1 0 1.947883 8.667955 2.416931 42 1 0 0.461591 10.849502 -0.965377 43 1 0 -1.563997 11.509001 0.385025 44 1 0 -0.935877 11.077527 4.847374 45 1 0 -0.254563 10.088676 6.151284 46 1 0 -0.502598 6.498412 3.618831 47 1 0 -2.278165 6.520817 3.618784 48 1 0 -1.382400 7.435911 2.395003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.925853 0.000000 3 F 8.711193 5.418572 0.000000 4 O 4.634803 4.240283 4.792345 0.000000 5 N 5.453462 3.882281 5.594320 2.841515 0.000000 6 N 5.936820 5.183116 6.196081 3.085938 1.348553 7 N 7.639762 5.326125 5.628588 4.485660 2.190105 8 N 2.553372 5.253410 7.398277 2.747799 4.350127 9 N 9.342617 12.665347 13.127597 8.991945 10.103442 10 C 7.219303 5.843339 6.164868 4.058057 2.080949 11 C 6.606551 4.018048 5.230729 3.797022 1.344453 12 C 4.097352 3.009753 5.824074 2.419439 1.444511 13 C 4.036470 2.881420 4.878334 1.402225 2.493942 14 C 2.845585 3.002434 5.875094 2.435669 3.841225 15 C 3.703338 3.807053 5.595878 2.953857 5.047381 16 C 1.734588 4.224488 7.156552 2.926815 4.256857 17 C 1.713217 6.335678 9.518201 4.969542 5.915558 18 C 2.540742 6.341476 8.766616 4.060775 5.316188 19 C 8.183157 11.550337 12.228207 7.957509 9.106582 20 C 3.979714 7.619750 9.461509 4.734173 6.012415 21 C 4.694806 8.707831 10.817476 6.058544 7.008048 22 C 6.068860 9.930044 11.611790 6.943434 7.908829 23 C 6.759135 10.195062 11.190821 6.744628 7.944507 24 C 6.292667 9.288776 9.886337 5.586139 7.081292 25 C 4.978005 7.972760 8.950913 4.448594 6.065676 26 C 5.265555 2.372358 3.623728 2.357082 3.011184 27 C 6.420585 3.621712 2.346533 2.647699 3.654096 28 C 7.590844 4.075722 1.342852 4.032783 4.670529 29 C 7.839946 3.615198 2.350654 4.945279 5.143804 30 C 6.929157 2.342540 3.607604 4.795543 4.706630 31 C 5.609308 1.352690 4.066108 3.684157 3.677017 32 H 8.003922 6.918761 6.812327 4.784044 3.123070 33 H 6.791938 3.410407 5.027311 4.283432 2.134788 34 H 4.093584 4.772050 5.738835 0.977755 3.230577 35 H 2.847383 2.286274 6.225913 3.354331 4.111950 36 H 2.448099 7.248327 10.598147 6.033710 6.842355 37 H 4.418021 8.719405 11.348721 6.563609 7.268041 38 H 6.765535 10.791514 12.660556 7.966019 8.759558 39 H 7.118507 9.728232 9.723379 5.772746 7.403190 40 H 4.922630 7.355249 7.940965 3.597121 5.567465 41 H 6.555321 4.510570 2.589144 2.248825 3.769134 42 H 8.873632 4.503034 2.595188 5.989609 6.112717 43 H 7.372240 2.555178 4.507527 5.764992 5.437323 44 H 4.166042 2.310073 6.146757 3.359040 2.072701 45 H 3.507373 3.838827 6.765058 2.719974 2.042590 46 H 4.194276 4.647826 5.469949 2.616262 5.170607 47 H 3.448049 4.389326 6.571317 3.936129 5.952773 48 H 4.601260 3.469071 4.879761 3.356124 5.253170 6 7 8 9 10 6 N 0.000000 7 N 2.260718 0.000000 8 N 4.413402 6.401615 0.000000 9 N 9.103988 11.180716 7.628379 0.000000 10 C 1.320807 1.357173 5.705654 9.864007 0.000000 11 C 2.201432 1.321377 5.637317 11.267882 2.085547 12 C 2.430951 3.599459 3.350593 9.998743 3.469541 13 C 3.296701 4.404360 2.955880 9.986900 4.286078 14 C 4.605458 5.887372 2.475960 10.046035 5.721499 15 C 5.734120 6.918856 3.178651 10.377672 6.773738 16 C 4.702752 6.419431 1.304381 8.889077 5.973200 17 C 6.017467 8.030403 2.305114 7.755265 7.333921 18 C 5.212930 7.339517 1.377577 6.858399 6.517604 19 C 8.173179 10.310426 6.483062 1.162410 9.020137 20 C 5.583862 7.821806 2.461436 5.389751 6.803888 21 C 6.497041 8.750211 3.729461 4.829527 7.673198 22 C 7.210769 9.459800 4.874366 3.507826 8.276327 23 C 7.124472 9.329966 5.086372 2.591247 8.093537 24 C 6.299406 8.462106 4.250137 3.509491 7.269705 25 C 5.476106 7.668933 2.869977 4.831523 6.583576 26 C 4.025317 4.360518 4.414721 11.321514 4.651465 27 C 4.399585 4.464974 5.172100 11.489683 4.773740 28 C 5.484187 5.040048 6.522410 12.803374 5.620725 29 C 6.174863 5.499009 7.197489 13.892612 6.294613 30 C 5.914910 5.410207 6.678416 13.763593 6.201865 31 C 4.908520 4.860725 5.352432 12.544154 5.429761 32 H 2.100220 2.150233 6.325600 9.555169 1.081889 33 H 3.230191 2.148898 6.132839 12.217625 3.145697 34 H 3.247944 5.022638 1.894092 8.146738 4.383950 35 H 5.082891 6.124541 3.319422 10.939272 6.138642 36 H 6.889249 8.923945 3.349039 7.711029 8.190615 37 H 6.875338 9.084341 4.069222 5.633421 8.077703 38 H 8.043710 10.273431 5.832478 3.489718 9.077737 39 H 6.553486 8.599113 4.890843 3.493091 7.399759 40 H 5.066279 7.151050 2.524938 5.646001 6.149701 41 H 4.190814 4.532151 4.914706 10.682598 4.577338 42 H 7.122343 6.224553 8.271348 14.894479 7.119708 43 H 6.711112 6.082721 7.440295 14.676105 6.971406 44 H 3.257809 3.958257 4.065298 10.929337 4.116387 45 H 2.516343 4.185937 2.737653 9.170855 3.746773 46 H 5.632272 6.946454 2.997112 9.655060 6.655204 47 H 6.632758 7.909678 3.481720 10.568806 7.735115 48 H 6.080465 6.928105 4.183266 11.338023 6.977269 11 12 13 14 15 11 C 0.000000 12 C 2.521171 0.000000 13 C 3.373374 1.552159 0.000000 14 C 4.783721 2.540951 1.563231 0.000000 15 C 5.876292 3.913316 2.558728 1.532886 0.000000 16 C 5.439650 2.962729 2.517098 1.503378 2.479636 17 C 7.205499 4.782457 4.810949 3.912614 4.668116 18 C 6.648361 4.365467 4.257255 3.668045 4.349585 19 C 10.309964 8.923392 8.903918 8.915013 9.275581 20 C 7.348841 5.335579 5.265382 4.930441 5.485681 21 C 8.339561 6.378903 6.510731 6.140903 6.773423 22 C 9.208954 7.452839 7.574718 7.339062 7.892150 23 C 9.198775 7.637643 7.605952 7.538462 7.945036 24 C 8.310238 6.792960 6.574802 6.596250 6.887135 25 C 7.342407 5.599026 5.321256 5.234880 5.575330 26 C 3.292647 2.514153 1.523262 2.534524 2.994756 27 C 3.710611 3.581723 2.532231 3.619545 3.661210 28 C 4.372604 4.721589 3.806436 4.767006 4.655018 29 C 4.679397 5.080571 4.350241 5.122361 5.095234 30 C 4.349103 4.391834 3.847871 4.420992 4.636683 31 C 3.659259 3.107696 2.561599 3.124051 3.615290 32 H 3.130504 4.456283 5.212526 6.626095 7.625388 33 H 1.081180 2.856118 3.575315 4.855735 5.894533 34 H 4.381829 2.655630 1.919516 2.467981 3.061797 35 H 4.900616 2.736172 2.167536 1.093614 2.154493 36 H 8.128256 5.742982 5.871281 4.948971 5.666286 37 H 8.592090 6.537860 6.804944 6.305624 7.046368 38 H 10.048371 8.315330 8.537126 8.269468 8.869518 39 H 8.552268 7.247588 6.915307 7.073383 7.232477 40 H 6.791730 5.112323 4.604530 4.612598 4.806420 41 H 4.001683 3.822783 2.723995 3.859295 3.812129 42 H 5.511723 6.128460 5.434089 6.173334 6.059697 43 H 4.998025 5.072806 4.697284 5.096421 5.350360 44 H 2.723251 1.091229 2.188382 2.811401 4.222168 45 H 3.301040 1.091394 2.176271 2.730672 4.173660 46 H 6.055603 4.216850 2.779760 2.167747 1.092501 47 H 6.829896 4.706768 3.510408 2.170656 1.092950 48 H 5.857287 4.236692 2.826794 2.173360 1.092776 16 17 18 19 20 16 C 0.000000 17 C 2.430929 0.000000 18 C 2.227917 1.370966 0.000000 19 C 7.735887 6.606664 5.695992 0.000000 20 C 3.595063 2.534100 1.468727 4.227342 0.000000 21 C 4.718393 3.025970 2.500864 3.715940 1.402284 22 C 5.974741 4.403112 3.771885 2.451060 2.423261 23 C 6.323358 5.202758 4.267160 1.428838 2.798505 24 C 5.542834 4.941232 3.762466 2.451340 2.423626 25 C 4.160004 3.761448 2.485394 3.716835 1.401685 26 C 3.859530 6.240301 5.744019 10.267364 6.746897 27 C 4.866816 7.228531 6.539967 10.500648 7.352210 28 C 6.121775 8.521991 7.893495 11.835517 8.732722 29 C 6.573424 8.984358 8.541998 12.885428 9.531751 30 C 5.869306 8.216104 7.955185 12.705445 9.080384 31 C 4.527628 6.854155 6.602360 11.465032 7.751662 32 H 6.758385 7.932189 7.027740 8.806294 7.101785 33 H 5.717417 7.619616 7.197364 11.229812 8.047284 34 H 2.417725 4.164376 3.146130 7.083429 3.757644 35 H 2.119528 4.263575 4.330271 9.794968 5.698497 36 H 3.489771 1.080618 2.214870 6.602480 2.938580 37 H 4.823215 2.738345 2.727266 4.581788 2.162375 38 H 6.861834 5.066524 4.645929 2.673573 3.406712 39 H 6.185860 5.880513 4.632246 2.674444 3.407157 40 H 3.783297 4.032544 2.686390 4.591281 2.151828 41 H 4.882780 7.122861 6.259465 9.736241 6.885445 42 H 7.638004 10.051479 9.618980 13.903313 10.602655 43 H 6.515677 8.779119 8.658776 13.600051 9.858429 44 H 3.377223 5.137214 4.990883 9.838279 6.101256 45 H 2.549648 3.919350 3.514392 8.081442 4.447946 46 H 2.763827 4.789929 4.190279 8.589821 5.092889 47 H 2.690396 4.479000 4.402966 9.457498 5.596188 48 H 3.434634 5.702814 5.404803 10.251898 6.531643 21 22 23 24 25 21 C 0.000000 22 C 1.384613 0.000000 23 C 2.410219 1.401916 0.000000 24 C 2.789328 2.427231 1.400969 0.000000 25 C 2.414791 2.789141 2.410155 1.385642 0.000000 26 C 8.018915 9.057459 9.009317 7.901578 6.693500 27 C 8.683974 9.589235 9.341169 8.119362 7.036962 28 C 10.067206 10.972573 10.700432 9.457268 8.399616 29 C 10.829140 11.833808 11.688220 10.500431 9.361922 30 C 10.311818 11.416197 11.433639 10.340944 9.113749 31 C 8.957685 10.086005 10.164780 9.124265 7.865151 32 H 7.879076 8.312636 8.023817 7.254800 6.762872 33 H 9.065118 10.020080 10.068181 9.163014 8.114428 34 H 5.090579 5.984841 5.829667 4.711629 3.516606 35 H 6.796919 8.066232 8.395691 7.541345 6.167559 36 H 2.929359 4.249101 5.270863 5.284692 4.288501 37 H 1.085080 2.132937 3.388623 3.874175 3.403053 38 H 2.146832 1.084618 2.158650 3.409511 3.873729 39 H 3.874063 3.409791 2.157892 1.084745 2.148009 40 H 3.396717 3.873388 3.393768 2.142625 1.084273 41 H 8.235669 9.026602 8.646976 7.372327 6.390711 42 H 11.906804 12.900420 12.726050 11.517850 10.401343 43 H 11.042973 12.199311 12.299917 11.253529 9.994006 44 H 7.064258 8.216383 8.523921 7.748344 6.517702 45 H 5.389547 6.484221 6.776559 6.057095 4.871203 46 H 6.447067 7.438026 7.321739 6.168470 4.935793 47 H 6.789976 7.950607 8.111379 7.150614 5.836089 48 H 7.834684 8.940165 8.943819 7.834234 6.550412 26 27 28 29 30 26 C 0.000000 27 C 1.395036 0.000000 28 C 2.408476 1.386039 0.000000 29 C 2.827101 2.429358 1.385714 0.000000 30 C 2.444236 2.786376 2.382102 1.390838 0.000000 31 C 1.396032 2.380438 2.723290 2.395664 1.384993 32 H 5.623136 5.607904 6.427809 7.191478 7.204121 33 H 3.132339 3.646203 4.053300 4.049603 3.582174 34 H 3.192502 3.610288 4.994921 5.875591 5.630705 35 H 2.762732 4.040295 4.997774 5.054731 4.101807 36 H 7.295452 8.305237 9.593642 10.025893 9.213400 37 H 8.323997 9.130364 10.500276 11.148250 10.506346 38 H 10.035972 10.613532 11.998770 12.830165 12.366189 39 H 8.123475 8.155970 9.439688 10.575562 10.558233 40 H 5.874632 6.100765 7.441367 8.453514 8.297899 41 H 2.146895 1.082866 2.148167 3.405079 3.869158 42 H 3.911037 3.405820 2.148182 1.084133 2.164155 43 H 3.411579 3.870271 3.379972 2.164189 1.084424 44 H 2.740262 3.989158 4.926999 4.982946 4.048436 45 H 3.459586 4.486211 5.710723 6.134061 5.430037 46 H 3.318845 3.648689 4.731153 5.437859 5.221289 47 H 4.004739 4.723352 5.637092 5.959930 5.406542 48 H 2.663646 3.188649 3.926237 4.235538 3.848062 31 32 33 34 35 31 C 0.000000 32 H 6.469289 0.000000 33 H 3.086257 4.161844 0.000000 34 H 4.429550 5.017138 4.955451 0.000000 35 H 2.830465 7.117720 4.768263 3.472046 0.000000 36 H 7.853486 8.739059 8.547809 5.207162 5.207506 37 H 9.129019 8.351073 9.251473 5.620905 6.808616 38 H 11.020154 9.071604 10.862814 7.009740 8.933933 39 H 9.418980 7.294043 9.430609 5.000480 8.080608 40 H 7.108637 6.397297 7.524990 2.728514 5.628440 41 H 3.368984 5.268184 4.208194 3.172469 4.520405 42 H 3.389585 7.972290 4.816947 6.929972 6.061763 43 H 2.135786 7.993837 4.091634 6.551322 4.574136 44 H 2.804400 5.153439 2.683794 3.636778 2.559380 45 H 4.103138 4.595693 3.789690 2.548892 3.023181 46 H 4.245504 7.399592 6.228319 2.639264 3.062180 47 H 4.427631 8.583772 6.816179 3.869540 2.514121 48 H 3.064961 7.872616 5.714851 3.738059 2.475423 36 37 38 39 40 36 H 0.000000 37 H 2.309448 0.000000 38 H 4.709231 2.457268 0.000000 39 H 6.298765 4.958880 4.304993 0.000000 40 H 4.760697 4.299748 4.957988 2.472676 0.000000 41 H 8.199928 8.793241 10.073085 7.306699 5.408353 42 H 11.089125 12.231605 13.901943 11.551545 9.472845 43 H 9.727575 11.154064 13.117736 11.523155 9.220285 44 H 6.031113 7.081043 9.024429 8.261164 6.077249 45 H 4.827539 5.499100 7.304849 6.626593 4.560696 46 H 5.799550 6.877745 8.461969 6.399143 4.060025 47 H 5.367503 6.969001 8.877892 7.573472 5.182320 48 H 6.698322 8.110224 9.928312 8.102810 5.715102 41 42 43 44 45 41 H 0.000000 42 H 4.290480 0.000000 43 H 4.953129 2.522207 0.000000 44 H 4.475395 5.982723 4.526949 0.000000 45 H 4.562303 7.192955 6.081257 1.772624 0.000000 46 H 3.486595 6.393482 6.057233 4.760813 4.400550 47 H 4.890208 6.874468 5.987422 4.906605 4.820596 48 H 3.550944 5.132744 4.545663 4.413034 4.734853 46 47 48 46 H 0.000000 47 H 1.775708 0.000000 48 H 1.775024 1.771280 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303289 0.0728218 0.0657405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7241200652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000077 -0.001260 0.002296 Rot= 1.000000 0.000065 0.000008 -0.000001 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2956 930. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75084424 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014145 0.000048171 0.000039534 2 9 -0.000041320 0.000054064 -0.000023778 3 9 0.000040313 -0.000017017 -0.000023951 4 8 0.000064525 0.000026029 0.000118389 5 7 0.000087116 -0.000021898 0.000030309 6 7 0.000011133 -0.000028350 -0.000023584 7 7 0.000108234 -0.000003314 -0.000068252 8 7 -0.000120034 -0.000157488 0.000139289 9 7 0.000083727 -0.000007900 0.000015932 10 6 -0.000052133 0.000070463 0.000039623 11 6 -0.000037044 0.000123319 0.000013973 12 6 -0.000044565 0.000106900 0.000058062 13 6 0.000062900 0.000018307 -0.000118452 14 6 -0.000107286 -0.000103711 0.000075786 15 6 -0.000063694 -0.000035529 -0.000025536 16 6 -0.000155051 -0.000085865 0.000044682 17 6 -0.000047412 0.000002122 -0.000003316 18 6 -0.000022529 0.000007132 -0.000088642 19 6 -0.000146952 -0.000006820 -0.000015874 20 6 -0.000015552 0.000003542 -0.000022281 21 6 -0.000021741 0.000004110 0.000059542 22 6 -0.000036323 0.000011966 0.000060903 23 6 0.000069755 0.000003130 -0.000035614 24 6 0.000029862 -0.000008784 -0.000032609 25 6 0.000046121 -0.000025289 -0.000035444 26 6 -0.000054843 0.000121126 -0.000061342 27 6 -0.000002564 0.000000498 -0.000002575 28 6 -0.000006887 0.000010622 -0.000009940 29 6 -0.000035531 0.000015468 0.000027204 30 6 -0.000016836 0.000020743 0.000004685 31 6 0.000058478 -0.000130081 -0.000061235 32 1 -0.000003529 -0.000009946 -0.000005055 33 1 0.000020015 0.000021900 0.000023971 34 1 0.000374181 0.000011700 -0.000036482 35 1 0.000007132 -0.000077643 0.000038211 36 1 -0.000017416 0.000001039 -0.000007675 37 1 0.000013011 -0.000021040 0.000012686 38 1 -0.000015301 0.000002770 0.000000379 39 1 0.000001509 -0.000001462 -0.000017555 40 1 0.000000018 -0.000010667 0.000023435 41 1 -0.000009041 0.000003972 -0.000014321 42 1 0.000003669 0.000002055 -0.000007794 43 1 0.000004940 0.000001332 0.000000867 44 1 0.000024387 0.000017451 -0.000004760 45 1 -0.000002450 0.000062493 -0.000064846 46 1 -0.000028084 -0.000028979 -0.000030872 47 1 0.000009776 0.000019774 0.000002743 48 1 -0.000002537 -0.000010415 0.000011581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374181 RMS 0.000060161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739534 RMS 0.000120714 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.40D-06 DEPred=-5.28D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.7838D-01 4.2310D-02 Trust test= 8.32D-01 RLast= 1.41D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00329 0.00572 0.00725 0.00831 Eigenvalues --- 0.01037 0.01176 0.01263 0.01522 0.01574 Eigenvalues --- 0.01714 0.01800 0.01824 0.02035 0.02070 Eigenvalues --- 0.02080 0.02137 0.02145 0.02154 0.02174 Eigenvalues --- 0.02183 0.02184 0.02205 0.02212 0.02219 Eigenvalues --- 0.02230 0.02236 0.02242 0.02251 0.02263 Eigenvalues --- 0.02265 0.02270 0.02374 0.02469 0.02507 Eigenvalues --- 0.02737 0.02902 0.04166 0.04469 0.05006 Eigenvalues --- 0.05394 0.05553 0.05606 0.05631 0.05903 Eigenvalues --- 0.06832 0.07376 0.08467 0.09561 0.12722 Eigenvalues --- 0.15678 0.15711 0.15882 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16013 0.16023 0.16211 0.16846 Eigenvalues --- 0.18501 0.18851 0.20381 0.21787 0.22029 Eigenvalues --- 0.22293 0.22744 0.22925 0.23479 0.23592 Eigenvalues --- 0.23852 0.24061 0.24578 0.24872 0.24984 Eigenvalues --- 0.24998 0.25000 0.25091 0.25721 0.25783 Eigenvalues --- 0.26289 0.27498 0.29105 0.29317 0.30175 Eigenvalues --- 0.30417 0.31948 0.33448 0.34409 0.34424 Eigenvalues --- 0.34497 0.34552 0.34585 0.34761 0.35328 Eigenvalues --- 0.35397 0.35419 0.35452 0.35482 0.35495 Eigenvalues --- 0.35642 0.35787 0.35859 0.35903 0.36001 Eigenvalues --- 0.37311 0.39018 0.41141 0.41734 0.42458 Eigenvalues --- 0.42938 0.43172 0.45377 0.45551 0.46606 Eigenvalues --- 0.46736 0.46843 0.47015 0.47088 0.47612 Eigenvalues --- 0.47756 0.48117 0.48401 0.49934 0.52081 Eigenvalues --- 0.52664 0.53748 0.54480 0.56542 0.59619 Eigenvalues --- 0.63370 0.64430 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.64189502D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59242 0.17698 0.38593 -0.04926 2.95028 RFO-DIIS coefs: -0.98631 -0.70755 -0.49371 -0.86878 Iteration 1 RMS(Cart)= 0.00068510 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27790 0.00006 -0.00006 -0.00003 -0.00008 3.27782 R2 3.23751 -0.00007 0.00003 -0.00006 -0.00003 3.23748 R3 2.55621 0.00004 0.00002 -0.00002 0.00001 2.55622 R4 2.53762 0.00005 0.00003 -0.00006 -0.00003 2.53760 R5 2.64982 0.00035 0.00018 -0.00010 0.00008 2.64990 R6 1.84769 -0.00011 -0.00003 0.00015 0.00011 1.84780 R7 2.54840 -0.00001 -0.00001 -0.00004 -0.00005 2.54835 R8 2.54065 0.00013 -0.00001 0.00005 0.00005 2.54069 R9 2.72973 0.00019 -0.00006 0.00009 0.00003 2.72976 R10 2.49596 0.00002 0.00001 0.00000 0.00001 2.49597 R11 2.56469 0.00000 -0.00005 0.00007 0.00002 2.56470 R12 2.49704 0.00005 -0.00002 -0.00000 -0.00002 2.49702 R13 2.46492 0.00003 -0.00010 0.00015 0.00006 2.46499 R14 2.60324 -0.00001 -0.00010 0.00007 -0.00003 2.60321 R15 2.19664 0.00007 -0.00004 0.00005 0.00002 2.19665 R16 2.04447 -0.00001 -0.00001 0.00000 -0.00000 2.04447 R17 2.04313 -0.00002 0.00003 -0.00004 -0.00001 2.04312 R18 2.93315 0.00026 -0.00017 0.00028 0.00011 2.93327 R19 2.06212 -0.00001 0.00006 -0.00009 -0.00004 2.06209 R20 2.06244 -0.00008 0.00010 -0.00013 -0.00003 2.06241 R21 2.95408 0.00074 -0.00031 0.00052 0.00021 2.95428 R22 2.87855 0.00018 0.00006 0.00008 0.00014 2.87869 R23 2.89673 0.00007 0.00006 -0.00002 0.00003 2.89677 R24 2.84097 0.00024 -0.00035 0.00036 0.00001 2.84098 R25 2.06663 -0.00006 0.00010 -0.00013 -0.00004 2.06659 R26 2.06453 -0.00001 -0.00001 0.00001 0.00001 2.06453 R27 2.06538 -0.00002 0.00007 -0.00010 -0.00003 2.06534 R28 2.06505 -0.00001 -0.00006 0.00006 0.00000 2.06505 R29 2.59075 0.00002 0.00007 -0.00005 0.00002 2.59077 R30 2.04207 0.00000 -0.00003 0.00003 0.00001 2.04208 R31 2.77549 0.00004 -0.00001 0.00002 0.00000 2.77550 R32 2.70011 -0.00004 0.00012 -0.00018 -0.00005 2.70006 R33 2.64993 0.00008 -0.00012 0.00018 0.00006 2.64999 R34 2.64880 0.00006 -0.00019 0.00025 0.00006 2.64886 R35 2.61654 -0.00000 0.00008 -0.00011 -0.00003 2.61651 R36 2.05050 -0.00001 0.00002 -0.00003 -0.00001 2.05049 R37 2.64924 0.00007 -0.00016 0.00023 0.00007 2.64931 R38 2.04963 0.00000 -0.00002 0.00002 0.00001 2.04964 R39 2.64745 0.00003 -0.00009 0.00012 0.00003 2.64748 R40 2.61848 -0.00002 0.00008 -0.00010 -0.00002 2.61846 R41 2.04987 0.00001 -0.00004 0.00005 0.00001 2.04988 R42 2.04898 -0.00002 0.00000 -0.00001 -0.00000 2.04898 R43 2.63624 0.00004 -0.00002 0.00003 0.00001 2.63625 R44 2.63812 0.00002 0.00001 -0.00000 0.00001 2.63813 R45 2.61923 0.00003 -0.00004 0.00007 0.00003 2.61926 R46 2.04632 -0.00001 -0.00003 0.00003 0.00000 2.04632 R47 2.61862 0.00000 -0.00006 0.00008 0.00002 2.61864 R48 2.62830 -0.00003 0.00003 -0.00005 -0.00001 2.62829 R49 2.04871 0.00001 -0.00002 0.00003 0.00001 2.04873 R50 2.61726 -0.00001 -0.00000 -0.00001 -0.00001 2.61725 R51 2.04926 -0.00000 0.00001 -0.00001 -0.00000 2.04926 A1 1.56499 0.00005 -0.00023 0.00022 -0.00001 1.56499 A2 1.85251 0.00061 0.00105 -0.00073 0.00032 1.85283 A3 1.91398 -0.00005 0.00003 -0.00001 0.00002 1.91400 A4 2.11117 -0.00001 0.00008 -0.00001 0.00007 2.11123 A5 2.25737 0.00006 -0.00009 0.00004 -0.00006 2.25731 A6 1.78787 0.00002 -0.00009 0.00006 -0.00002 1.78784 A7 1.78475 -0.00004 -0.00007 0.00004 -0.00003 1.78472 A8 1.96025 0.00002 -0.00012 0.00004 -0.00007 1.96018 A9 2.00998 0.00004 0.00010 -0.00007 0.00003 2.01001 A10 2.12166 -0.00002 -0.00003 -0.00001 -0.00004 2.12162 A11 2.15151 -0.00002 -0.00007 0.00008 0.00001 2.15153 A12 1.92819 0.00002 0.00004 -0.00002 0.00000 1.92819 A13 2.14571 0.00001 0.00012 -0.00015 -0.00004 2.14566 A14 2.20923 -0.00003 -0.00011 0.00017 0.00004 2.20928 A15 1.96540 0.00014 0.00013 -0.00009 0.00004 1.96544 A16 1.89983 -0.00007 -0.00025 0.00027 0.00003 1.89986 A17 1.85841 -0.00005 -0.00004 0.00012 0.00009 1.85850 A18 1.92944 -0.00001 -0.00003 0.00002 -0.00002 1.92942 A19 1.91266 -0.00003 0.00003 -0.00006 -0.00004 1.91262 A20 1.89567 0.00001 0.00017 -0.00027 -0.00010 1.89557 A21 1.91729 -0.00015 -0.00025 0.00024 -0.00002 1.91727 A22 1.92548 0.00034 -0.00004 0.00022 0.00016 1.92565 A23 1.87247 -0.00007 0.00041 -0.00025 0.00017 1.87264 A24 1.90757 0.00009 -0.00027 0.00028 0.00000 1.90757 A25 1.91405 0.00005 0.00016 -0.00031 -0.00015 1.91389 A26 1.92679 -0.00027 0.00004 -0.00020 -0.00016 1.92662 A27 1.94541 -0.00010 0.00041 -0.00040 -0.00001 1.94541 A28 1.92538 0.00074 -0.00049 0.00051 0.00001 1.92540 A29 1.88556 -0.00024 -0.00006 0.00010 0.00004 1.88560 A30 1.91118 -0.00037 -0.00029 0.00043 0.00010 1.91128 A31 1.90385 0.00013 0.00028 -0.00031 -0.00003 1.90381 A32 1.89140 -0.00016 0.00023 -0.00035 -0.00012 1.89129 A33 1.92313 0.00008 0.00008 -0.00007 0.00001 1.92314 A34 1.92668 -0.00003 0.00002 -0.00002 -0.00000 1.92668 A35 1.93061 0.00000 0.00003 -0.00002 -0.00001 1.93059 A36 1.89690 -0.00002 -0.00009 0.00009 0.00001 1.89692 A37 1.89605 -0.00003 -0.00003 0.00004 -0.00000 1.89605 A38 1.88962 0.00000 0.00002 -0.00002 -0.00001 1.88961 A39 1.98218 -0.00007 0.00031 -0.00022 0.00005 1.98223 A40 2.14398 -0.00031 0.00014 0.00009 0.00017 2.14415 A41 2.15675 0.00038 -0.00028 0.00013 -0.00021 2.15654 A42 1.92759 -0.00003 0.00016 -0.00015 -0.00001 1.92758 A43 2.10660 -0.00000 -0.00010 0.00005 -0.00004 2.10656 A44 2.24874 0.00003 -0.00005 0.00011 0.00005 2.24880 A45 1.98966 0.00003 -0.00006 0.00010 0.00003 1.98969 A46 2.08884 -0.00003 -0.00003 -0.00000 -0.00003 2.08881 A47 2.20461 0.00000 0.00010 -0.00010 -0.00000 2.20460 A48 2.11447 0.00004 0.00010 -0.00014 -0.00004 2.11443 A49 2.09345 -0.00004 -0.00000 -0.00000 -0.00000 2.09344 A50 2.07527 -0.00000 -0.00010 0.00015 0.00004 2.07531 A51 2.10844 -0.00001 0.00007 -0.00009 -0.00002 2.10841 A52 2.09838 0.00003 -0.00009 0.00013 0.00004 2.09841 A53 2.07622 -0.00002 0.00003 -0.00005 -0.00002 2.07620 A54 2.09009 -0.00002 0.00008 -0.00012 -0.00004 2.09006 A55 2.09962 -0.00001 0.00008 -0.00010 -0.00002 2.09960 A56 2.09343 0.00002 -0.00016 0.00022 0.00006 2.09349 A57 2.09371 -0.00002 0.00009 -0.00014 -0.00006 2.09366 A58 2.09527 -0.00001 0.00010 -0.00012 -0.00002 2.09525 A59 2.09420 0.00003 -0.00019 0.00026 0.00007 2.09427 A60 2.08991 -0.00002 0.00013 -0.00018 -0.00004 2.08986 A61 2.09341 0.00002 -0.00016 0.00022 0.00006 2.09348 A62 2.09986 -0.00001 0.00003 -0.00005 -0.00002 2.09984 A63 2.10843 0.00001 0.00002 -0.00003 -0.00001 2.10841 A64 2.08311 0.00000 -0.00013 0.00019 0.00006 2.08316 A65 2.09162 -0.00001 0.00012 -0.00016 -0.00005 2.09157 A66 2.10004 -0.00002 0.00005 0.00001 0.00004 2.10008 A67 2.14009 0.00009 -0.00002 0.00004 -0.00000 2.14009 A68 2.04294 -0.00006 0.00002 -0.00004 -0.00004 2.04291 A69 2.09438 0.00003 -0.00002 0.00004 0.00002 2.09440 A70 2.08669 -0.00001 0.00007 -0.00010 -0.00004 2.08665 A71 2.10211 -0.00002 -0.00003 0.00006 0.00002 2.10214 A72 2.06994 0.00000 -0.00002 0.00004 0.00002 2.06996 A73 2.07628 0.00001 -0.00004 0.00006 0.00002 2.07630 A74 2.13696 -0.00001 0.00007 -0.00010 -0.00003 2.13693 A75 2.06247 -0.00000 -0.00006 0.00010 0.00003 2.06251 A76 2.10088 -0.00000 0.00004 -0.00007 -0.00002 2.10085 A77 2.11983 0.00000 0.00002 -0.00003 -0.00001 2.11982 A78 2.08253 0.00001 0.00004 -0.00007 -0.00003 2.08250 A79 2.11948 -0.00001 0.00000 -0.00001 -0.00001 2.11947 A80 2.08118 -0.00000 -0.00004 0.00008 0.00004 2.08122 A81 2.08251 0.00006 0.00005 -0.00008 -0.00004 2.08247 A82 2.05359 -0.00010 0.00000 0.00000 -0.00000 2.05358 A83 2.14708 0.00004 -0.00004 0.00008 0.00005 2.14713 A84 3.14035 0.00008 0.00030 0.00080 0.00110 3.14145 A85 3.14290 -0.00006 -0.00068 -0.00137 -0.00205 3.14085 D1 0.00175 -0.00001 -0.00056 -0.00026 -0.00082 0.00093 D2 3.11915 -0.00010 -0.00006 -0.00033 -0.00041 3.11874 D3 0.00651 -0.00001 0.00018 0.00053 0.00070 0.00721 D4 -3.11313 0.00002 0.00018 0.00026 0.00044 -3.11269 D5 1.27242 0.00002 0.00030 -0.00044 -0.00014 1.27227 D6 -0.83165 -0.00022 0.00085 -0.00109 -0.00024 -0.83189 D7 -2.93122 -0.00005 0.00059 -0.00083 -0.00024 -2.93146 D8 0.00290 -0.00000 0.00011 -0.00002 0.00008 0.00298 D9 3.10891 0.00002 0.00003 0.00056 0.00063 3.10955 D10 -0.00424 0.00003 0.00030 0.00018 0.00048 -0.00376 D11 -3.13498 0.00002 -0.00012 0.00002 -0.00011 -3.13509 D12 -3.10639 0.00001 0.00031 -0.00046 -0.00013 -3.10652 D13 0.04605 -0.00001 -0.00011 -0.00062 -0.00072 0.04534 D14 -1.57007 0.00002 0.00020 0.00028 0.00048 -1.56959 D15 2.56715 -0.00001 0.00035 0.00012 0.00046 2.56761 D16 0.52652 0.00004 0.00028 0.00023 0.00051 0.52703 D17 1.52820 0.00004 0.00016 0.00098 0.00115 1.52935 D18 -0.61776 0.00001 0.00031 0.00082 0.00113 -0.61664 D19 -2.65839 0.00006 0.00024 0.00093 0.00118 -2.65721 D20 -0.00072 -0.00002 -0.00048 -0.00015 -0.00063 -0.00134 D21 3.13272 0.00002 0.00016 0.00005 0.00021 3.13293 D22 -0.00171 0.00004 0.00066 0.00025 0.00091 -0.00081 D23 -3.13499 0.00000 0.00000 0.00005 0.00005 -3.13494 D24 0.00349 -0.00004 -0.00054 -0.00025 -0.00079 0.00270 D25 3.13374 -0.00003 -0.00009 -0.00009 -0.00018 3.13356 D26 -0.00956 0.00003 0.00078 -0.00009 0.00070 -0.00885 D27 -3.12676 0.00013 0.00033 -0.00002 0.00028 -3.12648 D28 0.01490 -0.00003 -0.00066 0.00052 -0.00015 0.01475 D29 -3.13914 -0.00006 -0.00058 0.00031 -0.00028 -3.13942 D30 0.92429 -0.00017 0.00041 -0.00041 0.00000 0.92430 D31 3.03916 0.00022 -0.00001 0.00020 0.00019 3.03936 D32 -1.12958 -0.00003 -0.00004 -0.00007 -0.00010 -1.12968 D33 3.05360 -0.00017 0.00016 -0.00010 0.00005 3.05365 D34 -1.11471 0.00022 -0.00026 0.00050 0.00024 -1.11447 D35 0.99973 -0.00003 -0.00029 0.00024 -0.00006 0.99968 D36 -1.14072 -0.00018 0.00036 -0.00046 -0.00010 -1.14083 D37 0.97415 0.00020 -0.00006 0.00015 0.00009 0.97423 D38 3.08859 -0.00004 -0.00009 -0.00012 -0.00021 3.08838 D39 -1.05302 0.00001 -0.00012 -0.00013 -0.00025 -1.05327 D40 1.07413 -0.00002 -0.00065 0.00050 -0.00013 1.07401 D41 3.13871 0.00007 -0.00067 0.00043 -0.00024 3.13847 D42 3.12028 -0.00008 0.00043 -0.00075 -0.00033 3.11995 D43 -1.03575 -0.00011 -0.00010 -0.00012 -0.00021 -1.03596 D44 1.02882 -0.00002 -0.00011 -0.00020 -0.00032 1.02850 D45 1.01359 -0.00003 0.00039 -0.00042 -0.00004 1.01354 D46 3.14074 -0.00006 -0.00014 0.00021 0.00008 3.14082 D47 -1.07787 0.00003 -0.00015 0.00014 -0.00003 -1.07790 D48 -0.01328 0.00014 -0.00061 0.00017 -0.00043 -0.01371 D49 -3.13814 0.00012 -0.00033 -0.00030 -0.00063 -3.13877 D50 2.06835 -0.00006 -0.00059 0.00015 -0.00044 2.06791 D51 -1.05651 -0.00008 -0.00031 -0.00033 -0.00064 -1.05715 D52 -2.11202 -0.00009 -0.00081 0.00017 -0.00064 -2.11266 D53 1.04631 -0.00011 -0.00052 -0.00031 -0.00084 1.04547 D54 1.00448 0.00030 -0.00060 0.00054 -0.00005 1.00444 D55 3.09982 0.00031 -0.00062 0.00060 -0.00002 3.09979 D56 -1.09231 0.00029 -0.00059 0.00055 -0.00005 -1.09235 D57 -1.13087 -0.00031 -0.00000 -0.00013 -0.00012 -1.13099 D58 0.96447 -0.00031 -0.00003 -0.00007 -0.00010 0.96437 D59 3.05553 -0.00032 0.00001 -0.00013 -0.00012 3.05541 D60 3.08510 0.00003 -0.00024 0.00022 -0.00002 3.08508 D61 -1.10275 0.00003 -0.00026 0.00028 0.00001 -1.10275 D62 0.98831 0.00001 -0.00023 0.00022 -0.00002 0.98829 D63 2.38220 -0.00008 -0.00044 -0.00000 -0.00044 2.38176 D64 -0.78600 -0.00019 0.00010 -0.00008 0.00001 -0.78599 D65 -1.75372 0.00004 -0.00051 0.00013 -0.00038 -1.75410 D66 1.36126 -0.00007 0.00002 0.00005 0.00008 1.36134 D67 0.32122 -0.00011 -0.00023 -0.00020 -0.00043 0.32078 D68 -2.84699 -0.00022 0.00030 -0.00028 0.00003 -2.84696 D69 -0.01329 0.00002 0.00023 -0.00070 -0.00047 -0.01376 D70 -3.14147 0.00005 0.00014 -0.00048 -0.00033 3.14139 D71 3.10406 -0.00001 0.00021 -0.00041 -0.00019 3.10387 D72 -0.02411 0.00002 0.00013 -0.00018 -0.00005 -0.02416 D73 2.86499 0.00002 0.00019 -0.00015 0.00003 2.86502 D74 -0.27686 0.00000 0.00012 -0.00008 0.00005 -0.27682 D75 -0.29072 -0.00001 0.00028 -0.00039 -0.00011 -0.29083 D76 2.85062 -0.00002 0.00021 -0.00031 -0.00010 2.85052 D77 3.13130 -0.00002 -0.00007 0.00010 0.00003 3.13133 D78 -0.02948 -0.00001 -0.00012 0.00019 0.00007 -0.02941 D79 -0.01004 0.00000 -0.00000 0.00003 0.00002 -0.01002 D80 3.11237 0.00001 -0.00006 0.00012 0.00006 3.11243 D81 -3.13444 0.00002 0.00010 -0.00014 -0.00004 -3.13448 D82 -0.00148 0.00001 0.00019 -0.00025 -0.00007 -0.00155 D83 0.00689 -0.00000 0.00003 -0.00006 -0.00002 0.00687 D84 3.13986 -0.00001 0.00012 -0.00017 -0.00006 3.13980 D85 0.00634 -0.00000 -0.00003 0.00002 -0.00002 0.00633 D86 3.13821 0.00001 -0.00003 0.00008 0.00004 3.13825 D87 -3.11630 -0.00001 0.00001 -0.00007 -0.00006 -3.11636 D88 0.01556 -0.00000 0.00001 -0.00001 -0.00000 0.01556 D89 3.13842 0.00001 0.00002 0.00006 0.00008 3.13850 D90 0.00059 0.00000 0.00005 -0.00003 0.00002 0.00062 D91 0.00652 0.00000 0.00003 0.00000 0.00003 0.00654 D92 -3.13131 -0.00001 0.00006 -0.00009 -0.00003 -3.13134 D93 -3.14150 -0.00001 0.00001 -0.00010 -0.00009 3.14159 D94 0.00365 -0.00000 -0.00005 0.00001 -0.00004 0.00361 D95 -0.00368 -0.00000 -0.00003 -0.00001 -0.00003 -0.00372 D96 3.14147 0.00000 -0.00008 0.00010 0.00002 3.14149 D97 -0.00012 0.00000 -0.00002 0.00005 0.00003 -0.00009 D98 -3.13305 0.00001 -0.00009 0.00016 0.00007 -3.13298 D99 3.13789 -0.00000 0.00003 -0.00005 -0.00002 3.13788 D100 0.00497 0.00000 -0.00004 0.00006 0.00002 0.00499 D101 -3.12564 -0.00001 0.00007 -0.00012 -0.00006 -3.12570 D102 0.01563 -0.00001 -0.00005 0.00001 -0.00003 0.01560 D103 0.00013 0.00001 -0.00019 0.00033 0.00013 0.00026 D104 3.14139 0.00001 -0.00031 0.00046 0.00016 3.14156 D105 -0.01371 0.00002 -0.00035 0.00043 0.00007 -0.01363 D106 3.12580 0.00000 0.00006 -0.00002 0.00003 3.12583 D107 -3.13908 0.00000 -0.00010 -0.00003 -0.00012 -3.13920 D108 0.00042 -0.00002 0.00031 -0.00048 -0.00016 0.00026 D109 3.14078 0.00000 0.00006 -0.00008 -0.00002 3.14076 D110 -0.00046 -0.00000 -0.00004 0.00002 -0.00002 -0.00049 D111 -0.00048 -0.00000 0.00015 -0.00021 -0.00005 -0.00053 D112 3.14146 -0.00000 0.00005 -0.00011 -0.00006 3.14140 D113 -3.14100 -0.00001 0.00007 -0.00014 -0.00006 -3.14106 D114 0.00062 -0.00000 -0.00005 0.00004 -0.00000 0.00062 D115 0.00024 -0.00000 0.00018 -0.00024 -0.00006 0.00018 D116 -3.14132 -0.00000 0.00005 -0.00006 0.00000 -3.14131 D117 0.00030 -0.00000 -0.00007 0.00010 0.00003 0.00033 D118 -3.14056 0.00000 -0.00005 0.00011 0.00006 -3.14050 D119 -3.14133 -0.00000 0.00004 -0.00009 -0.00003 -3.14136 D120 0.00100 -0.00000 0.00006 -0.00008 -0.00001 0.00099 D121 3.13889 -0.00001 0.00022 -0.00017 0.00004 3.13894 D122 -0.00064 0.00001 -0.00018 0.00027 0.00008 -0.00056 D123 -0.00341 -0.00001 0.00020 -0.00018 0.00002 -0.00340 D124 3.14023 0.00001 -0.00020 0.00025 0.00005 3.14029 Item Value Threshold Converged? Maximum Force 0.000740 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.003311 0.000006 NO RMS Displacement 0.000685 0.000004 NO Predicted change in Energy=-1.160336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978159 7.944568 6.681282 2 9 0 -1.994223 10.823968 2.808852 3 9 0 2.380915 9.369008 -0.037557 4 8 0 1.069290 8.408942 4.471142 5 7 0 1.118831 11.179042 5.102732 6 7 0 2.120961 10.898460 5.960365 7 7 0 2.715715 12.580925 4.572350 8 7 0 -0.495345 7.382248 6.483045 9 7 0 3.785889 4.272082 11.977090 10 6 0 3.052073 11.764367 5.602903 11 6 0 1.490500 12.178714 4.284114 12 6 0 -0.109661 10.419351 5.121030 13 6 0 -0.062082 9.184982 4.181109 14 6 0 -1.363636 8.340169 4.371578 15 6 0 -1.382442 7.121564 3.441825 16 6 0 -1.485968 7.884502 5.799009 17 6 0 -2.192795 7.251857 8.037162 18 6 0 -0.869418 7.025242 7.759873 19 6 0 2.996178 4.739905 11.263845 20 6 0 0.123423 6.443924 8.672836 21 6 0 -0.114302 6.372887 10.053028 22 6 0 0.821541 5.812412 10.905775 23 6 0 2.025735 5.315744 10.387406 24 6 0 2.278687 5.388344 9.011358 25 6 0 1.333092 5.948064 8.167238 26 6 0 0.064034 9.646650 2.734906 27 6 0 1.178828 9.289386 1.976130 28 6 0 1.295746 9.728867 0.666804 29 6 0 0.335964 10.524015 0.061174 30 6 0 -0.780967 10.887497 0.805992 31 6 0 -0.895986 10.448026 2.114359 32 1 0 4.006499 11.811224 6.110205 33 1 0 0.845154 12.579145 3.514622 34 1 0 0.883523 7.964381 5.322011 35 1 0 -2.219624 8.980039 4.139634 36 1 0 -2.742745 7.034238 8.941561 37 1 0 -1.031573 6.774729 10.470785 38 1 0 0.630531 5.764492 11.972369 39 1 0 3.210715 5.003911 8.611079 40 1 0 1.523781 5.997785 7.101026 41 1 0 1.948651 8.668667 2.417356 42 1 0 0.461415 10.848624 -0.965592 43 1 0 -1.564667 11.507248 0.384453 44 1 0 -0.935561 11.077792 4.847014 45 1 0 -0.254397 10.089374 6.151213 46 1 0 -0.502740 6.498459 3.619112 47 1 0 -2.278302 6.521133 3.619085 48 1 0 -1.382437 7.436059 2.395279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924915 0.000000 3 F 8.711572 5.418559 0.000000 4 O 4.634890 4.240362 4.792750 0.000000 5 N 5.453344 3.883178 5.593894 2.841621 0.000000 6 N 5.936853 5.183853 6.195310 3.085692 1.348528 7 N 7.639608 5.327321 5.628476 4.486246 2.190120 8 N 2.553403 5.252787 7.398536 2.747715 4.350457 9 N 9.342649 12.664656 13.126475 8.990705 10.103271 10 C 7.219243 5.844329 6.164657 4.058472 2.080914 11 C 6.606309 4.019332 5.231073 3.797839 1.344477 12 C 4.097221 3.010226 5.823848 2.419508 1.444526 13 C 4.036458 2.881413 4.878447 1.402269 2.494036 14 C 2.845683 3.001502 5.875427 2.435933 3.841409 15 C 3.703745 3.805618 5.596423 2.954289 5.047584 16 C 1.734545 4.223722 7.156958 2.927048 4.257202 17 C 1.713201 6.335190 9.518521 4.969562 5.916124 18 C 2.540730 6.340987 8.766859 4.060661 5.316727 19 C 8.183060 11.550189 12.228199 7.957107 9.107483 20 C 3.979703 7.619418 9.461677 4.733940 6.013137 21 C 4.694735 8.707716 10.817706 6.058371 7.008935 22 C 6.068786 9.929975 11.611957 6.943188 7.909767 23 C 6.759070 10.194855 11.190842 6.744245 7.945345 24 C 6.292692 9.288426 9.886303 5.585715 7.082006 25 C 4.978051 7.972314 8.950947 4.448218 6.066320 26 C 5.265539 2.372334 3.623751 2.357324 3.011216 27 C 6.420867 3.621688 2.346548 2.648068 3.653770 28 C 7.591043 4.075723 1.342838 4.033172 4.670306 29 C 7.839820 3.615173 2.350662 4.945616 5.143855 30 C 6.928745 2.342536 3.607614 4.795833 4.707038 31 C 5.608879 1.352693 4.066092 3.684372 3.677532 32 H 8.003912 6.919702 6.811896 4.784271 3.123025 33 H 6.791521 3.411865 5.028073 4.284362 2.134779 34 H 4.093971 4.772278 5.739349 0.977815 3.230711 35 H 2.847376 2.285139 6.226169 3.354550 4.111989 36 H 2.448057 7.247928 10.598472 6.033744 6.843082 37 H 4.417924 8.719418 11.349035 6.563535 7.268989 38 H 6.765426 10.791556 12.660754 7.965804 8.760577 39 H 7.118549 9.727810 9.723248 5.772263 7.403832 40 H 4.922765 7.354669 7.940981 3.596738 5.567996 41 H 6.555825 4.510527 2.589195 2.249171 3.768531 42 H 8.873494 4.503021 2.595186 5.989961 6.112767 43 H 7.371614 2.555210 4.507525 5.765263 5.437925 44 H 4.165794 2.310693 6.146380 3.359087 2.072719 45 H 3.507142 3.839011 6.764960 2.720044 2.042656 46 H 4.194737 4.646620 5.470534 2.616712 5.170926 47 H 3.448625 4.387661 6.571889 3.936521 5.952968 48 H 4.601601 3.467457 4.880348 3.356587 5.253243 6 7 8 9 10 6 N 0.000000 7 N 2.260754 0.000000 8 N 4.413842 6.402180 0.000000 9 N 9.103947 11.180891 7.628016 0.000000 10 C 1.320812 1.357182 5.706294 9.864232 0.000000 11 C 2.201443 1.321365 5.637816 11.267898 2.085521 12 C 2.430988 3.599473 3.350796 9.998489 3.469558 13 C 3.296579 4.404731 2.955753 9.986029 4.286337 14 C 4.605596 5.887736 2.475850 10.045434 5.721869 15 C 5.734267 6.919364 3.178666 10.376991 6.774275 16 C 4.703182 6.419909 1.304414 8.888798 5.973745 17 C 6.018247 8.031025 2.305129 7.755434 7.334644 18 C 5.213675 7.340238 1.377561 6.858330 6.518429 19 C 8.174394 10.311953 6.482959 1.162419 9.021777 20 C 5.584850 7.822835 2.461404 5.389680 6.805042 21 C 6.498238 8.751375 3.729448 4.829791 7.674477 22 C 7.212036 9.461128 4.874332 3.508232 8.277771 23 C 7.125621 9.331334 5.086287 2.591229 8.095034 24 C 6.300382 8.463392 4.250091 3.509026 7.271132 25 C 5.476993 7.670054 2.869943 4.831159 6.584838 26 C 4.025117 4.360915 4.414632 11.320608 4.651721 27 C 4.398961 4.465043 5.172264 11.488660 4.773684 28 C 5.483677 5.040222 6.522522 12.802339 5.620767 29 C 6.174697 5.499528 7.197375 13.891641 6.294957 30 C 5.915139 5.411094 6.678120 13.762751 6.202536 31 C 4.908831 4.861621 5.352095 12.543352 5.430457 32 H 2.100201 2.150246 6.326250 9.555505 1.081887 33 H 3.230177 2.148905 6.133206 12.217552 3.145675 34 H 3.247702 5.023087 1.894243 8.145359 4.384222 35 H 5.082921 6.124639 3.319285 10.938774 6.138765 36 H 6.890238 8.924715 3.349062 7.711485 8.191500 37 H 6.876592 9.085462 4.069237 5.633839 8.078918 38 H 8.045073 10.274826 5.832444 3.490500 9.079233 39 H 6.554354 8.600437 4.890797 3.492338 7.401220 40 H 5.066985 7.152107 2.524977 5.645457 6.150895 41 H 4.189819 4.531904 4.915060 10.681475 4.576966 42 H 7.122181 6.225073 8.271236 14.893490 7.120058 43 H 6.711577 6.083826 7.439886 14.675330 6.972275 44 H 3.257919 3.958114 4.065395 10.929215 4.116306 45 H 2.516619 4.185953 2.738011 9.170912 3.746864 46 H 5.632520 6.947195 2.997207 9.654268 6.655969 47 H 6.632956 7.910120 3.481770 10.568297 7.735628 48 H 6.080449 6.928502 4.183259 11.337259 6.977678 11 12 13 14 15 11 C 0.000000 12 C 2.521171 0.000000 13 C 3.373953 1.552218 0.000000 14 C 4.784159 2.541088 1.563340 0.000000 15 C 5.876905 3.913451 2.558825 1.532903 0.000000 16 C 5.440086 2.962995 2.517201 1.503382 2.479740 17 C 7.205967 4.782917 4.811034 3.912599 4.668059 18 C 6.648939 4.365856 4.257207 3.667946 4.349484 19 C 10.311140 8.923930 8.903753 8.914776 9.275162 20 C 7.349667 5.336073 5.265303 4.930305 5.485463 21 C 8.340467 6.379537 6.510763 6.140839 6.773235 22 C 9.209979 7.453476 7.574704 7.338957 7.891893 23 C 9.199837 7.638156 7.605793 7.538247 7.944668 24 C 8.311270 6.793371 6.574569 6.596010 6.886771 25 C 7.343326 5.599405 5.321031 5.234649 5.575013 26 C 3.293357 2.514125 1.523335 2.534528 2.994677 27 C 3.711084 3.581538 2.532329 3.619849 3.661669 28 C 4.373169 4.721447 3.806554 4.767195 4.655262 29 C 4.680193 5.080520 4.350324 5.122247 5.094938 30 C 4.350188 4.391966 3.847957 4.420610 4.635907 31 C 3.660387 3.107925 2.561666 3.123587 3.614437 32 H 3.130480 4.456293 5.212668 6.626417 7.625867 33 H 1.081172 2.856034 3.575979 4.856135 5.895140 34 H 4.382494 2.655877 1.919816 2.468656 3.062685 35 H 4.900757 2.736184 2.167651 1.093594 2.154470 36 H 8.128826 5.743569 5.871418 4.948954 5.666141 37 H 8.592951 6.538583 6.805090 6.305647 7.046253 38 H 10.049431 8.316035 8.537165 8.269391 8.869267 39 H 8.553337 7.247919 6.914997 7.073095 7.232063 40 H 6.792642 5.112607 4.604247 4.612355 4.806117 41 H 4.001890 3.822485 2.724051 3.859811 3.813036 42 H 5.512492 6.128407 5.434178 6.173212 6.059382 43 H 4.999227 5.073039 4.697370 5.095878 5.349295 44 H 2.722987 1.091210 2.188407 2.811382 4.222085 45 H 3.300920 1.091381 2.176286 2.730793 4.173867 46 H 6.056446 4.217068 2.779825 2.167774 1.092505 47 H 6.830400 4.706904 3.510498 2.170657 1.092933 48 H 5.857837 4.236710 2.826882 2.173368 1.092778 16 17 18 19 20 16 C 0.000000 17 C 2.430879 0.000000 18 C 2.227880 1.370975 0.000000 19 C 7.735797 6.606575 5.695913 0.000000 20 C 3.595036 2.534108 1.468729 4.227261 0.000000 21 C 4.718381 3.025961 2.500865 3.715884 1.402316 22 C 5.974714 4.403086 3.771869 2.451027 2.423261 23 C 6.323287 5.202709 4.267109 1.428810 2.798451 24 C 5.542798 4.941244 3.762474 2.451319 2.423636 25 C 4.159976 3.761473 2.485420 3.716783 1.401715 26 C 3.859586 6.240371 5.743989 10.267251 6.746851 27 C 4.867160 7.228795 6.540133 10.500581 7.352306 28 C 6.122022 8.522188 7.893615 11.835477 8.732797 29 C 6.573372 8.984321 8.541916 12.885361 9.531686 30 C 5.869006 8.215897 7.954954 12.705370 9.080226 31 C 4.527293 6.853963 6.602119 11.464933 7.751493 32 H 6.758934 7.932984 7.028627 8.808196 7.103047 33 H 5.717712 7.619876 7.197760 11.230808 8.047920 34 H 2.418346 4.164549 3.146101 7.082793 3.757335 35 H 2.119430 4.263574 4.330176 9.794781 5.698392 36 H 3.489709 1.080620 2.214909 6.602439 2.938640 37 H 4.823231 2.738359 2.727287 4.581728 2.162422 38 H 6.861806 5.066486 4.645908 2.673588 3.406715 39 H 6.185820 5.880524 4.632258 2.674489 3.407172 40 H 3.783323 4.032615 2.686475 4.591218 2.151890 41 H 4.883349 7.123282 6.259780 9.736162 6.885635 42 H 7.637942 10.051425 9.618893 13.903259 10.602590 43 H 6.515206 8.778773 8.658439 13.599979 9.858204 44 H 3.377328 5.137651 4.991220 9.838857 6.101729 45 H 2.549956 3.919910 3.514960 8.082207 4.448667 46 H 2.764020 4.789892 4.190210 8.589348 5.092660 47 H 2.690472 4.478915 4.402864 9.457023 5.595949 48 H 3.434705 5.702758 5.404704 10.251487 6.531437 21 22 23 24 25 21 C 0.000000 22 C 1.384598 0.000000 23 C 2.410211 1.401952 0.000000 24 C 2.789408 2.427329 1.400986 0.000000 25 C 2.414876 2.789206 2.410130 1.385631 0.000000 26 C 8.018993 9.057500 9.009205 7.901374 6.693302 27 C 8.684148 9.589347 9.341126 8.119252 7.036907 28 C 10.067375 10.972695 10.700404 9.457161 8.399547 29 C 10.829208 11.833865 11.688134 10.500242 9.361724 30 C 10.311829 11.416223 11.433525 10.340706 9.113462 31 C 8.957692 10.086021 10.164648 9.124008 7.864846 32 H 7.880505 8.314277 8.025530 7.256405 6.764255 33 H 9.065812 10.020897 10.069058 9.163882 8.115181 34 H 5.090288 5.984416 5.829078 4.711022 3.516101 35 H 6.796901 8.066178 8.395522 7.541139 6.167355 36 H 2.929412 4.249133 5.270872 5.284753 4.288566 37 H 1.085074 2.132909 3.388617 3.874250 3.403138 38 H 2.146809 1.084621 2.158721 3.409618 3.873798 39 H 3.874151 3.409905 2.157951 1.084752 2.147996 40 H 3.396812 3.873451 3.393734 2.142585 1.084271 41 H 8.235889 9.026729 8.646949 7.372266 6.390754 42 H 11.906875 12.900484 12.725974 11.517668 10.401149 43 H 11.042942 12.199319 12.299788 11.253259 9.993663 44 H 7.064926 8.217069 8.524459 7.748739 6.518036 45 H 5.390367 6.485053 6.777305 6.057774 4.871851 46 H 6.446854 7.437732 7.321326 6.168064 4.935451 47 H 6.789735 7.950294 8.110972 7.150243 5.835776 48 H 7.834515 8.939927 8.943459 7.833867 6.550095 26 27 28 29 30 26 C 0.000000 27 C 1.395043 0.000000 28 C 2.408510 1.386055 0.000000 29 C 2.827111 2.429359 1.385723 0.000000 30 C 2.444266 2.786392 2.382128 1.390830 0.000000 31 C 1.396037 2.380422 2.723288 2.395631 1.384987 32 H 5.623260 5.607670 6.427675 7.191697 7.204705 33 H 3.133310 3.647027 4.054279 4.050819 3.583660 34 H 3.192915 3.610784 4.995428 5.876049 5.631125 35 H 2.762739 4.040535 4.997912 5.054575 4.101377 36 H 7.295566 8.305520 9.593855 10.025880 9.213233 37 H 8.324188 9.130637 10.500542 11.148422 10.506469 38 H 10.036075 10.613685 11.998941 12.830292 12.366304 39 H 8.123180 8.155759 9.439483 10.575284 10.557912 40 H 5.874358 6.100671 7.441249 8.453235 8.297505 41 H 2.146874 1.082866 2.148195 3.405095 3.869175 42 H 3.911053 3.405824 2.148181 1.084139 2.164147 43 H 3.411616 3.870287 3.379989 2.164176 1.084423 44 H 2.740138 3.988861 4.926711 4.982741 4.048453 45 H 3.459561 4.486138 5.710662 6.134006 5.430071 46 H 3.318759 3.649155 4.731407 5.437596 5.220604 47 H 4.004643 4.723799 5.637317 5.959545 5.405611 48 H 2.663520 3.189136 3.926482 4.235141 3.847080 31 32 33 34 35 31 C 0.000000 32 H 6.469888 0.000000 33 H 3.087713 4.161833 0.000000 34 H 4.429918 5.017213 4.956226 0.000000 35 H 2.829972 7.117821 4.768340 3.472622 0.000000 36 H 7.853353 8.740050 8.548139 5.207315 5.207524 37 H 9.129148 8.352431 9.252111 5.620741 6.808695 38 H 11.020259 9.073318 10.863657 7.009335 8.933917 39 H 9.418639 7.295695 9.431539 4.999817 8.080347 40 H 7.108218 6.398569 7.525764 2.728062 5.628211 41 H 3.368959 5.267593 4.208745 3.172938 4.520809 42 H 3.389560 7.972523 4.818119 6.930439 6.061593 43 H 2.135805 7.994656 4.093184 6.551719 4.573526 44 H 2.804563 5.153399 2.683333 3.637034 2.559253 45 H 4.103226 4.595833 3.789405 2.549124 3.023110 46 H 4.244762 7.400288 6.229164 2.640175 3.062168 47 H 4.426679 8.584257 6.816627 3.870409 2.514087 48 H 3.063902 7.872952 5.715455 3.738912 2.475385 36 37 38 39 40 36 H 0.000000 37 H 2.309541 0.000000 38 H 4.709251 2.457219 0.000000 39 H 6.298820 4.958962 4.305125 0.000000 40 H 4.760782 4.299855 4.958055 2.472609 0.000000 41 H 8.200354 8.793546 10.073229 7.306535 5.408409 42 H 11.089088 12.231776 13.902080 11.551275 9.472570 43 H 9.727270 11.154148 13.117848 11.522806 9.219818 44 H 6.031713 7.081833 9.025214 8.261466 6.077450 45 H 4.828227 5.499961 7.305721 6.627207 4.561267 46 H 5.799410 6.877603 8.461674 6.398685 4.059703 47 H 5.367284 6.968819 8.877566 7.573063 5.182050 48 H 6.698187 8.110133 9.928083 8.102380 5.714787 41 42 43 44 45 41 H 0.000000 42 H 4.290504 0.000000 43 H 4.953145 2.522185 0.000000 44 H 4.475019 5.982512 4.527103 0.000000 45 H 4.562184 7.192897 6.081340 1.772537 0.000000 46 H 3.487598 6.393203 6.056292 4.760816 4.400896 47 H 4.891133 6.874045 5.986106 4.906516 4.820810 48 H 3.551895 5.132334 4.544361 4.412814 4.734934 46 47 48 46 H 0.000000 47 H 1.775707 0.000000 48 H 1.775028 1.771260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302948 0.0728211 0.0657405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6740515794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000635 0.000075 0.000056 Rot= 1.000000 0.000001 -0.000010 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3522 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2813 2692. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75084520 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036257 -0.000013969 0.000006805 2 9 -0.000040218 0.000071700 -0.000027082 3 9 0.000046255 -0.000018979 -0.000027784 4 8 0.000040021 0.000026072 0.000102555 5 7 0.000044527 0.000010490 0.000024422 6 7 -0.000001351 0.000022992 0.000017502 7 7 0.000063731 0.000070786 0.000025701 8 7 -0.000169094 -0.000195059 0.000134311 9 7 0.000011392 -0.000062246 0.000030152 10 6 0.000006831 -0.000017124 -0.000038308 11 6 -0.000017375 0.000040232 -0.000036195 12 6 -0.000035287 0.000064418 0.000049035 13 6 0.000035240 0.000030292 -0.000105989 14 6 -0.000079828 -0.000088052 0.000098812 15 6 -0.000049471 -0.000025079 -0.000011832 16 6 -0.000058881 -0.000038354 0.000036095 17 6 -0.000033306 0.000040727 0.000021437 18 6 -0.000023890 -0.000013375 -0.000079065 19 6 0.000001865 0.000095388 -0.000047857 20 6 -0.000013558 -0.000002293 -0.000011338 21 6 -0.000011349 0.000008185 0.000029697 22 6 -0.000015690 -0.000005549 0.000032540 23 6 -0.000007631 -0.000037656 0.000000800 24 6 0.000024342 -0.000018612 -0.000012516 25 6 0.000023508 -0.000010091 -0.000021309 26 6 -0.000034177 0.000083222 -0.000051191 27 6 -0.000002162 0.000002821 0.000002757 28 6 -0.000024520 0.000015921 0.000009272 29 6 -0.000022351 0.000008327 0.000013950 30 6 -0.000011708 0.000014802 0.000006757 31 6 0.000057526 -0.000119952 -0.000036362 32 1 -0.000002634 -0.000004222 -0.000002904 33 1 0.000017288 0.000024794 0.000018021 34 1 0.000331045 0.000054893 -0.000100950 35 1 0.000009805 -0.000069858 0.000025914 36 1 -0.000009921 0.000009734 -0.000003211 37 1 0.000009459 -0.000014738 0.000007828 38 1 -0.000008754 -0.000001332 -0.000001723 39 1 -0.000002524 -0.000002955 -0.000008941 40 1 -0.000005768 -0.000005297 0.000022079 41 1 -0.000004051 0.000003575 -0.000014341 42 1 0.000003626 0.000001805 -0.000004326 43 1 0.000003566 0.000001008 0.000003695 44 1 0.000019156 0.000031231 -0.000016239 45 1 0.000002416 0.000057441 -0.000051354 46 1 -0.000028951 -0.000027752 -0.000029337 47 1 0.000001265 0.000012256 0.000005810 48 1 -0.000002160 -0.000010567 0.000014206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331045 RMS 0.000051993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735232 RMS 0.000114763 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= -9.64D-07 DEPred=-1.16D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-03 DXNew= 1.7838D-01 1.3456D-02 Trust test= 8.31D-01 RLast= 4.49D-03 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00329 0.00555 0.00721 0.00838 Eigenvalues --- 0.00964 0.01170 0.01245 0.01524 0.01574 Eigenvalues --- 0.01738 0.01801 0.01963 0.02069 0.02077 Eigenvalues --- 0.02116 0.02143 0.02149 0.02172 0.02183 Eigenvalues --- 0.02184 0.02199 0.02213 0.02215 0.02218 Eigenvalues --- 0.02235 0.02240 0.02250 0.02256 0.02265 Eigenvalues --- 0.02269 0.02329 0.02428 0.02480 0.02510 Eigenvalues --- 0.02900 0.04157 0.04409 0.05016 0.05100 Eigenvalues --- 0.05412 0.05575 0.05625 0.05904 0.06152 Eigenvalues --- 0.06957 0.07389 0.08433 0.09571 0.12726 Eigenvalues --- 0.15514 0.15685 0.15854 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16008 0.16018 0.16039 0.16199 0.16828 Eigenvalues --- 0.18586 0.18886 0.20810 0.21828 0.22025 Eigenvalues --- 0.22247 0.22722 0.22903 0.23408 0.23597 Eigenvalues --- 0.23798 0.24002 0.24576 0.24911 0.24983 Eigenvalues --- 0.25000 0.25004 0.25145 0.25662 0.25783 Eigenvalues --- 0.26037 0.27318 0.29142 0.29361 0.29911 Eigenvalues --- 0.30460 0.32080 0.33471 0.34342 0.34434 Eigenvalues --- 0.34505 0.34554 0.34586 0.34765 0.35327 Eigenvalues --- 0.35410 0.35419 0.35453 0.35481 0.35494 Eigenvalues --- 0.35645 0.35792 0.35862 0.35908 0.36014 Eigenvalues --- 0.37808 0.39056 0.41051 0.41730 0.42452 Eigenvalues --- 0.42930 0.43150 0.45360 0.45547 0.46389 Eigenvalues --- 0.46722 0.46776 0.46988 0.47120 0.47616 Eigenvalues --- 0.47749 0.48112 0.48364 0.49923 0.52293 Eigenvalues --- 0.52488 0.53700 0.54403 0.56442 0.59523 Eigenvalues --- 0.63380 0.64108 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.45706001D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96357 0.00063 0.02278 0.12919 -0.05203 RFO-DIIS coefs: 2.96022 -0.95678 -0.70716 -0.51226 -0.84818 Iteration 1 RMS(Cart)= 0.00052484 RMS(Int)= 0.00000933 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27782 0.00007 -0.00010 0.00003 -0.00006 3.27775 R2 3.23748 -0.00005 0.00005 -0.00009 -0.00004 3.23744 R3 2.55622 0.00004 0.00005 -0.00004 0.00001 2.55623 R4 2.53760 0.00006 -0.00005 0.00001 -0.00005 2.53755 R5 2.64990 0.00026 -0.00003 0.00008 0.00004 2.64995 R6 1.84780 -0.00018 0.00002 0.00005 0.00007 1.84787 R7 2.54835 0.00001 -0.00003 -0.00004 -0.00006 2.54828 R8 2.54069 0.00011 0.00002 0.00004 0.00007 2.54076 R9 2.72976 0.00017 -0.00013 0.00016 0.00003 2.72979 R10 2.49597 0.00002 0.00001 -0.00001 0.00000 2.49597 R11 2.56470 -0.00001 -0.00004 0.00008 0.00003 2.56474 R12 2.49702 0.00006 -0.00006 0.00002 -0.00004 2.49698 R13 2.46499 0.00002 -0.00003 0.00010 0.00008 2.46506 R14 2.60321 0.00000 -0.00006 0.00002 -0.00004 2.60317 R15 2.19665 0.00005 -0.00004 0.00006 0.00003 2.19668 R16 2.04447 -0.00000 -0.00001 -0.00000 -0.00001 2.04446 R17 2.04312 -0.00001 0.00002 -0.00004 -0.00002 2.04310 R18 2.93327 0.00023 -0.00012 0.00026 0.00014 2.93341 R19 2.06209 0.00001 0.00005 -0.00010 -0.00005 2.06204 R20 2.06241 -0.00007 0.00007 -0.00010 -0.00003 2.06238 R21 2.95428 0.00067 -0.00020 0.00042 0.00023 2.95451 R22 2.87869 0.00014 0.00001 0.00015 0.00015 2.87884 R23 2.89677 0.00006 0.00002 0.00001 0.00002 2.89679 R24 2.84098 0.00024 -0.00014 0.00012 -0.00002 2.84096 R25 2.06659 -0.00005 0.00007 -0.00012 -0.00005 2.06654 R26 2.06453 -0.00001 -0.00000 0.00001 0.00001 2.06454 R27 2.06534 -0.00001 0.00004 -0.00007 -0.00004 2.06531 R28 2.06505 -0.00002 -0.00002 0.00002 -0.00000 2.06505 R29 2.59077 0.00001 0.00003 0.00001 0.00003 2.59079 R30 2.04208 0.00000 -0.00002 0.00002 0.00000 2.04208 R31 2.77550 0.00004 -0.00002 0.00003 0.00002 2.77551 R32 2.70006 -0.00001 0.00009 -0.00016 -0.00007 2.69999 R33 2.64999 0.00005 -0.00008 0.00015 0.00007 2.65006 R34 2.64886 0.00003 -0.00012 0.00018 0.00006 2.64892 R35 2.61651 0.00001 0.00002 -0.00004 -0.00002 2.61649 R36 2.05049 -0.00001 0.00002 -0.00003 -0.00002 2.05048 R37 2.64931 0.00003 -0.00010 0.00017 0.00008 2.64938 R38 2.04964 0.00000 -0.00000 0.00000 0.00000 2.04964 R39 2.64748 0.00001 -0.00007 0.00010 0.00003 2.64751 R40 2.61846 -0.00000 0.00004 -0.00005 -0.00001 2.61845 R41 2.04988 0.00000 -0.00001 0.00002 0.00001 2.04990 R42 2.04898 -0.00002 0.00001 -0.00001 -0.00001 2.04897 R43 2.63625 0.00003 -0.00004 0.00006 0.00002 2.63627 R44 2.63813 0.00002 0.00001 -0.00001 0.00001 2.63813 R45 2.61926 0.00001 -0.00001 0.00003 0.00003 2.61929 R46 2.04632 -0.00001 -0.00001 0.00002 0.00001 2.04633 R47 2.61864 -0.00001 -0.00003 0.00006 0.00003 2.61866 R48 2.62829 -0.00002 0.00003 -0.00005 -0.00002 2.62826 R49 2.04873 0.00001 -0.00002 0.00003 0.00002 2.04874 R50 2.61725 -0.00001 -0.00002 0.00001 -0.00001 2.61724 R51 2.04926 -0.00000 0.00001 -0.00001 -0.00001 2.04926 A1 1.56499 0.00006 -0.00008 0.00005 -0.00002 1.56497 A2 1.85283 0.00051 0.00031 0.00001 0.00032 1.85315 A3 1.91400 -0.00005 0.00000 0.00003 0.00003 1.91403 A4 2.11123 -0.00001 0.00013 -0.00010 0.00002 2.11125 A5 2.25731 0.00006 -0.00010 0.00009 -0.00003 2.25729 A6 1.78784 0.00003 -0.00003 -0.00002 -0.00005 1.78780 A7 1.78472 -0.00002 -0.00001 -0.00005 -0.00005 1.78467 A8 1.96018 0.00004 -0.00001 -0.00010 -0.00010 1.96008 A9 2.01001 0.00003 0.00003 0.00004 0.00006 2.01008 A10 2.12162 -0.00001 -0.00000 -0.00005 -0.00006 2.12156 A11 2.15153 -0.00001 -0.00002 0.00002 -0.00000 2.15152 A12 1.92819 0.00002 0.00002 -0.00000 0.00000 1.92820 A13 2.14566 0.00002 0.00008 -0.00013 -0.00007 2.14559 A14 2.20928 -0.00003 -0.00004 0.00013 0.00007 2.20935 A15 1.96544 0.00013 0.00007 -0.00004 0.00003 1.96547 A16 1.89986 -0.00008 -0.00014 0.00017 0.00004 1.89990 A17 1.85850 -0.00004 0.00002 0.00009 0.00011 1.85861 A18 1.92942 -0.00001 -0.00010 0.00006 -0.00004 1.92938 A19 1.91262 -0.00002 0.00003 -0.00005 -0.00002 1.91261 A20 1.89557 0.00001 0.00011 -0.00023 -0.00012 1.89545 A21 1.91727 -0.00011 -0.00005 0.00007 0.00001 1.91728 A22 1.92565 0.00031 -0.00002 0.00006 0.00003 1.92568 A23 1.87264 -0.00010 0.00015 -0.00002 0.00014 1.87279 A24 1.90757 0.00007 -0.00010 0.00013 0.00002 1.90758 A25 1.91389 0.00004 0.00006 -0.00022 -0.00017 1.91373 A26 1.92662 -0.00021 -0.00001 -0.00003 -0.00004 1.92659 A27 1.94541 -0.00009 0.00014 -0.00014 -0.00002 1.94538 A28 1.92540 0.00074 -0.00022 0.00012 -0.00011 1.92528 A29 1.88560 -0.00025 -0.00006 0.00018 0.00012 1.88573 A30 1.91128 -0.00039 -0.00014 0.00029 0.00012 1.91139 A31 1.90381 0.00013 0.00017 -0.00017 -0.00000 1.90381 A32 1.89129 -0.00015 0.00018 -0.00029 -0.00011 1.89118 A33 1.92314 0.00007 -0.00006 0.00010 0.00004 1.92318 A34 1.92668 -0.00003 0.00008 -0.00009 -0.00001 1.92667 A35 1.93059 0.00000 0.00003 -0.00005 -0.00004 1.93055 A36 1.89692 -0.00002 -0.00003 0.00004 0.00002 1.89694 A37 1.89605 -0.00003 -0.00003 0.00006 0.00001 1.89606 A38 1.88961 0.00000 0.00005 -0.00006 -0.00002 1.88959 A39 1.98223 -0.00009 0.00012 -0.00001 0.00007 1.98231 A40 2.14415 -0.00035 0.00024 -0.00007 0.00012 2.14427 A41 2.15654 0.00043 -0.00021 0.00007 -0.00019 2.15635 A42 1.92758 -0.00003 0.00006 -0.00005 0.00000 1.92758 A43 2.10656 0.00000 -0.00004 -0.00002 -0.00006 2.10650 A44 2.24880 0.00003 -0.00002 0.00007 0.00005 2.24885 A45 1.98969 0.00002 -0.00005 0.00011 0.00005 1.98974 A46 2.08881 -0.00002 0.00000 -0.00003 -0.00003 2.08878 A47 2.20460 -0.00000 0.00006 -0.00007 -0.00002 2.20459 A48 2.11443 0.00005 0.00004 -0.00007 -0.00003 2.11440 A49 2.09344 -0.00004 0.00003 -0.00003 -0.00001 2.09343 A50 2.07531 -0.00001 -0.00006 0.00010 0.00004 2.07535 A51 2.10841 -0.00000 0.00004 -0.00006 -0.00002 2.10839 A52 2.09841 0.00002 -0.00007 0.00010 0.00003 2.09844 A53 2.07620 -0.00001 0.00003 -0.00004 -0.00000 2.07620 A54 2.09006 -0.00001 0.00007 -0.00011 -0.00004 2.09002 A55 2.09960 -0.00001 0.00007 -0.00008 -0.00002 2.09958 A56 2.09349 0.00001 -0.00013 0.00019 0.00006 2.09355 A57 2.09366 0.00001 0.00007 -0.00011 -0.00004 2.09361 A58 2.09525 -0.00002 0.00008 -0.00011 -0.00004 2.09521 A59 2.09427 0.00001 -0.00014 0.00022 0.00008 2.09435 A60 2.08986 -0.00001 0.00011 -0.00016 -0.00005 2.08981 A61 2.09348 0.00001 -0.00013 0.00020 0.00007 2.09354 A62 2.09984 -0.00000 0.00002 -0.00003 -0.00001 2.09983 A63 2.10841 0.00002 -0.00000 0.00001 -0.00000 2.10841 A64 2.08316 -0.00001 -0.00006 0.00010 0.00004 2.08320 A65 2.09157 -0.00001 0.00007 -0.00011 -0.00004 2.09153 A66 2.10008 -0.00006 -0.00000 0.00002 0.00000 2.10008 A67 2.14009 0.00011 0.00001 0.00006 0.00005 2.14014 A68 2.04291 -0.00005 0.00005 -0.00008 -0.00005 2.04286 A69 2.09440 0.00003 -0.00002 0.00006 0.00004 2.09444 A70 2.08665 -0.00000 -0.00001 -0.00003 -0.00005 2.08659 A71 2.10214 -0.00003 0.00005 -0.00003 0.00001 2.10215 A72 2.06996 -0.00000 0.00002 0.00001 0.00003 2.06999 A73 2.07630 0.00001 -0.00003 0.00006 0.00003 2.07633 A74 2.13693 -0.00001 0.00002 -0.00008 -0.00006 2.13687 A75 2.06251 -0.00001 -0.00001 0.00006 0.00005 2.06256 A76 2.10085 -0.00000 -0.00001 -0.00003 -0.00005 2.10081 A77 2.11982 0.00001 0.00002 -0.00003 -0.00001 2.11982 A78 2.08250 0.00001 0.00002 -0.00005 -0.00004 2.08246 A79 2.11947 -0.00001 0.00002 -0.00003 -0.00001 2.11946 A80 2.08122 -0.00001 -0.00004 0.00008 0.00005 2.08126 A81 2.08247 0.00008 0.00003 -0.00004 -0.00002 2.08245 A82 2.05358 -0.00010 0.00002 -0.00005 -0.00003 2.05355 A83 2.14713 0.00002 -0.00004 0.00009 0.00005 2.14718 A84 3.14145 -0.00001 -0.00047 0.00005 -0.00042 3.14103 A85 3.14085 0.00008 -0.00019 0.00210 0.00191 3.14275 D1 0.00093 0.00003 -0.00012 0.00008 -0.00004 0.00089 D2 3.11874 -0.00008 0.00014 -0.00011 0.00000 3.11875 D3 0.00721 -0.00004 0.00000 -0.00010 -0.00011 0.00710 D4 -3.11269 0.00000 0.00005 0.00014 0.00019 -3.11250 D5 1.27227 0.00002 0.00014 -0.00064 -0.00050 1.27178 D6 -0.83189 -0.00019 0.00033 -0.00088 -0.00055 -0.83244 D7 -2.93146 -0.00005 0.00027 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3.13362 D26 -0.00885 -0.00001 0.00020 -0.00004 0.00017 -0.00868 D27 -3.12648 0.00011 -0.00000 0.00016 0.00013 -3.12635 D28 0.01475 -0.00003 -0.00021 -0.00004 -0.00026 0.01449 D29 -3.13942 -0.00005 -0.00012 -0.00007 -0.00019 -3.13961 D30 0.92430 -0.00016 0.00022 -0.00018 0.00004 0.92433 D31 3.03936 0.00019 0.00006 0.00002 0.00009 3.03945 D32 -1.12968 -0.00000 0.00003 -0.00007 -0.00005 -1.12973 D33 3.05365 -0.00018 0.00003 0.00005 0.00007 3.05373 D34 -1.11447 0.00018 -0.00013 0.00025 0.00013 -1.11434 D35 0.99968 -0.00001 -0.00017 0.00016 -0.00001 0.99967 D36 -1.14083 -0.00018 0.00013 -0.00023 -0.00011 -1.14093 D37 0.97423 0.00018 -0.00003 -0.00003 -0.00005 0.97418 D38 3.08838 -0.00001 -0.00007 -0.00012 -0.00019 3.08819 D39 -1.05327 0.00003 0.00006 -0.00011 -0.00006 -1.05333 D40 1.07401 -0.00001 -0.00027 0.00025 -0.00000 1.07400 D41 3.13847 0.00008 -0.00020 0.00007 -0.00012 3.13835 D42 3.11995 -0.00007 0.00023 -0.00032 -0.00010 3.11984 D43 -1.03596 -0.00011 -0.00010 0.00004 -0.00005 -1.03601 D44 1.02850 -0.00002 -0.00002 -0.00014 -0.00017 1.02833 D45 1.01354 -0.00003 0.00023 -0.00011 0.00011 1.01366 D46 3.14082 -0.00007 -0.00009 0.00025 0.00017 3.14099 D47 -1.07790 0.00002 -0.00002 0.00007 0.00005 -1.07785 D48 -0.01371 0.00013 -0.00026 0.00027 0.00002 -0.01369 D49 -3.13877 0.00012 -0.00003 -0.00003 -0.00006 -3.13883 D50 2.06791 -0.00004 -0.00020 0.00022 0.00003 2.06794 D51 -1.05715 -0.00006 0.00002 -0.00007 -0.00006 -1.05720 D52 -2.11266 -0.00007 -0.00030 0.00022 -0.00008 -2.11274 D53 1.04547 -0.00008 -0.00008 -0.00008 -0.00016 1.04530 D54 1.00444 0.00030 -0.00046 0.00031 -0.00014 1.00429 D55 3.09979 0.00030 -0.00046 0.00037 -0.00010 3.09970 D56 -1.09235 0.00028 -0.00035 0.00020 -0.00015 -1.09250 D57 -1.13099 -0.00030 -0.00012 0.00005 -0.00007 -1.13106 D58 0.96437 -0.00030 -0.00013 0.00011 -0.00002 0.96435 D59 3.05541 -0.00032 -0.00002 -0.00006 -0.00008 3.05533 D60 3.08508 0.00002 -0.00034 0.00033 -0.00000 3.08508 D61 -1.10275 0.00002 -0.00034 0.00039 0.00004 -1.10270 D62 0.98829 0.00001 -0.00023 0.00022 -0.00001 0.98828 D63 2.38176 -0.00007 -0.00036 0.00020 -0.00016 2.38160 D64 -0.78599 -0.00019 -0.00009 -0.00001 -0.00011 -0.78610 D65 -1.75410 0.00005 -0.00050 0.00030 -0.00018 -1.75428 D66 1.36134 -0.00008 -0.00023 0.00009 -0.00014 1.36121 D67 0.32078 -0.00010 -0.00028 0.00010 -0.00018 0.32060 D68 -2.84696 -0.00023 -0.00002 -0.00011 -0.00013 -2.84710 D69 -0.01376 0.00005 0.00012 0.00010 0.00023 -0.01354 D70 3.14139 0.00007 0.00002 0.00013 0.00015 3.14154 D71 3.10387 -0.00000 0.00006 -0.00016 -0.00010 3.10377 D72 -0.02416 0.00002 -0.00004 -0.00013 -0.00018 -0.02434 D73 2.86502 0.00002 0.00006 -0.00025 -0.00019 2.86483 D74 -0.27682 0.00000 0.00005 -0.00024 -0.00018 -0.27700 D75 -0.29083 -0.00000 0.00017 -0.00027 -0.00011 -0.29094 D76 2.85052 -0.00002 0.00016 -0.00026 -0.00010 2.85041 D77 3.13133 -0.00002 0.00000 -0.00000 -0.00001 3.13132 D78 -0.02941 -0.00001 -0.00008 0.00013 0.00005 -0.02935 D79 -0.01002 -0.00000 0.00001 -0.00001 -0.00001 -0.01003 D80 3.11243 0.00001 -0.00008 0.00013 0.00005 3.11248 D81 -3.13448 0.00002 0.00002 -0.00002 -0.00001 -3.13449 D82 -0.00155 0.00001 0.00007 -0.00013 -0.00006 -0.00161 D83 0.00687 0.00000 0.00001 -0.00001 -0.00000 0.00687 D84 3.13980 -0.00001 0.00006 -0.00012 -0.00006 3.13974 D85 0.00633 0.00000 -0.00002 0.00007 0.00005 0.00638 D86 3.13825 0.00000 -0.00003 0.00008 0.00004 3.13829 D87 -3.11636 -0.00001 0.00005 -0.00007 -0.00001 -3.11637 D88 0.01556 -0.00000 0.00004 -0.00006 -0.00002 0.01554 D89 3.13850 0.00000 0.00001 -0.00010 -0.00009 3.13841 D90 0.00062 -0.00000 0.00003 -0.00010 -0.00008 0.00054 D91 0.00654 -0.00000 0.00003 -0.00011 -0.00008 0.00646 D92 -3.13134 -0.00001 0.00005 -0.00011 -0.00006 -3.13140 D93 3.14159 -0.00000 0.00000 0.00008 0.00008 -3.14152 D94 0.00361 0.00000 -0.00005 0.00011 0.00007 0.00368 D95 -0.00372 0.00000 -0.00002 0.00008 0.00006 -0.00366 D96 3.14149 0.00000 -0.00007 0.00011 0.00005 3.14154 D97 -0.00009 -0.00000 -0.00000 -0.00002 -0.00002 -0.00011 D98 -3.13298 0.00001 -0.00004 0.00008 0.00003 -3.13295 D99 3.13788 -0.00000 0.00004 -0.00005 -0.00001 3.13787 D100 0.00499 0.00000 -0.00001 0.00005 0.00004 0.00503 D101 -3.12570 -0.00001 0.00007 -0.00008 -0.00002 -3.12572 D102 0.01560 -0.00000 -0.00006 0.00011 0.00006 0.01566 D103 0.00026 0.00000 -0.00014 0.00020 0.00006 0.00031 D104 3.14156 0.00001 -0.00027 0.00039 0.00014 -3.14149 D105 -0.01363 0.00003 -0.00021 0.00033 0.00012 -0.01352 D106 3.12583 0.00000 0.00001 -0.00001 -0.00002 3.12581 D107 -3.13920 0.00001 -0.00001 0.00004 0.00004 -3.13917 D108 0.00026 -0.00001 0.00020 -0.00030 -0.00010 0.00016 D109 3.14076 0.00000 0.00005 -0.00003 0.00002 3.14078 D110 -0.00049 0.00000 0.00001 -0.00002 -0.00000 -0.00049 D111 -0.00053 -0.00000 0.00015 -0.00022 -0.00006 -0.00060 D112 3.14140 -0.00000 0.00011 -0.00021 -0.00009 3.14132 D113 -3.14106 -0.00000 0.00004 -0.00007 -0.00003 -3.14110 D114 0.00062 -0.00000 -0.00002 -0.00002 -0.00003 0.00059 D115 0.00018 -0.00000 0.00007 -0.00008 -0.00001 0.00018 D116 -3.14131 -0.00000 0.00001 -0.00003 -0.00001 -3.14132 D117 0.00033 -0.00000 -0.00002 -0.00001 -0.00003 0.00030 D118 -3.14050 -0.00000 -0.00001 -0.00001 -0.00002 -3.14053 D119 -3.14136 -0.00000 0.00003 -0.00007 -0.00003 -3.14139 D120 0.00099 -0.00000 0.00004 -0.00007 -0.00002 0.00097 D121 3.13894 -0.00001 0.00008 -0.00013 -0.00005 3.13889 D122 -0.00056 0.00001 -0.00012 0.00021 0.00009 -0.00048 D123 -0.00340 -0.00001 0.00007 -0.00013 -0.00005 -0.00345 D124 3.14029 0.00001 -0.00013 0.00021 0.00008 3.14037 Item Value Threshold Converged? Maximum Force 0.000735 0.000002 NO RMS Force 0.000115 0.000001 NO Maximum Displacement 0.003351 0.000006 NO RMS Displacement 0.000525 0.000004 NO Predicted change in Energy=-5.619010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978107 7.944989 6.681535 2 9 0 -1.994157 10.823684 2.808621 3 9 0 2.381174 9.368798 -0.037518 4 8 0 1.069381 8.408821 4.471460 5 7 0 1.118804 11.179187 5.102559 6 7 0 2.121115 10.898417 5.959866 7 7 0 2.715011 12.582146 4.572915 8 7 0 -0.495308 7.382405 6.483075 9 7 0 3.784925 4.270309 11.976859 10 6 0 3.051832 11.764918 5.602810 11 6 0 1.489909 12.179691 4.284639 12 6 0 -0.109666 10.419433 5.120891 13 6 0 -0.061980 9.184821 4.181169 14 6 0 -1.363676 8.339996 4.371606 15 6 0 -1.382390 7.121300 3.441949 16 6 0 -1.486057 7.884617 5.799112 17 6 0 -2.192638 7.252424 8.037403 18 6 0 -0.869340 7.025500 7.759920 19 6 0 2.996232 4.739701 11.263497 20 6 0 0.123505 6.444018 8.672790 21 6 0 -0.114033 6.373261 10.053065 22 6 0 0.821786 5.812632 10.905722 23 6 0 2.025785 5.315587 10.387151 24 6 0 2.278557 5.387866 9.011035 25 6 0 1.332965 5.947731 8.167020 26 6 0 0.064169 9.646479 2.734879 27 6 0 1.179012 9.289241 1.976143 28 6 0 1.295991 9.728645 0.666780 29 6 0 0.336153 10.523712 0.061101 30 6 0 -0.780833 10.887172 0.805825 31 6 0 -0.895880 10.447716 2.114191 32 1 0 4.006335 11.811708 6.109961 33 1 0 0.844223 12.580357 3.515568 34 1 0 0.883995 7.964624 5.322646 35 1 0 -2.219689 8.979765 4.139612 36 1 0 -2.742574 7.034868 8.941828 37 1 0 -1.031127 6.775381 10.470922 38 1 0 0.630917 5.764897 11.972350 39 1 0 3.210397 5.003105 8.610619 40 1 0 1.523482 5.997184 7.100768 41 1 0 1.948796 8.668521 2.417445 42 1 0 0.461643 10.848276 -0.965684 43 1 0 -1.564524 11.506872 0.384201 44 1 0 -0.935579 11.077737 4.846685 45 1 0 -0.254614 10.089648 6.151092 46 1 0 -0.502651 6.498246 3.619257 47 1 0 -2.278216 6.520859 3.619234 48 1 0 -1.382420 7.435747 2.395391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924886 0.000000 3 F 8.711763 5.418554 0.000000 4 O 4.634839 4.240502 4.793041 0.000000 5 N 5.453245 3.883176 5.593878 2.841770 0.000000 6 N 5.936801 5.183762 6.194835 3.085382 1.348494 7 N 7.639443 5.327399 5.629667 4.487208 2.190135 8 N 2.553464 5.252672 7.398516 2.747431 4.350487 9 N 9.342502 12.664956 13.126704 8.990688 10.104297 10 C 7.219118 5.844263 6.164776 4.058750 2.080848 11 C 6.606132 4.019465 5.232258 3.798843 1.344515 12 C 4.097126 3.010202 5.823856 2.419602 1.444542 13 C 4.036435 2.881504 4.878542 1.402292 2.494134 14 C 2.845732 3.001522 5.875603 2.436077 3.841615 15 C 3.704011 3.805655 5.596638 2.954452 5.047776 16 C 1.734511 4.223662 7.157131 2.927066 4.257309 17 C 1.713180 6.335097 9.518569 4.969303 5.915947 18 C 2.540723 6.340881 8.766809 4.060319 5.316710 19 C 8.182969 11.550054 12.227828 7.956567 9.107627 20 C 3.979700 7.619347 9.461547 4.733530 6.013236 21 C 4.694727 8.707646 10.817540 6.057912 7.008875 22 C 6.068763 9.929915 11.611740 6.942711 7.909794 23 C 6.759015 10.194762 11.190556 6.743753 7.945523 24 C 6.292692 9.288387 9.886084 5.585339 7.082416 25 C 4.978057 7.972270 8.950803 4.447876 6.066706 26 C 5.265606 2.372331 3.623783 2.357533 3.011205 27 C 6.421010 3.621676 2.346562 2.648351 3.653765 28 C 7.591221 4.075742 1.342813 4.033470 4.670289 29 C 7.839916 3.615134 2.350674 4.945873 5.143781 30 C 6.928811 2.342516 3.607628 4.796081 4.706996 31 C 5.608917 1.352700 4.066079 3.684571 3.677546 32 H 8.003790 6.919605 6.811788 4.784352 3.122944 33 H 6.791185 3.412048 5.029985 4.285574 2.134763 34 H 4.094240 4.772661 5.739739 0.977852 3.230632 35 H 2.847338 2.285265 6.226372 3.354711 4.112209 36 H 2.448004 7.247861 10.598523 6.033485 6.842924 37 H 4.417937 8.719348 11.348873 6.563064 7.268772 38 H 6.765396 10.791490 12.660507 7.965296 8.760514 39 H 7.118541 9.727780 9.723022 5.771957 7.404407 40 H 4.922805 7.354686 7.940941 3.596591 5.568641 41 H 6.555939 4.510502 2.589243 2.249399 3.768577 42 H 8.873608 4.502992 2.595177 5.990227 6.112686 43 H 7.371678 2.555218 4.507521 5.765506 5.437878 44 H 4.165658 2.310591 6.146281 3.359133 2.072741 45 H 3.506900 3.838871 6.765049 2.720166 2.042742 46 H 4.195057 4.646626 5.470696 2.616836 5.171122 47 H 3.449012 4.387719 6.572100 3.936635 5.953151 48 H 4.601802 3.467434 4.880611 3.356823 5.253401 6 7 8 9 10 6 N 0.000000 7 N 2.260816 0.000000 8 N 4.413814 6.402513 0.000000 9 N 9.105179 11.182564 7.628053 0.000000 10 C 1.320813 1.357200 5.706443 9.865855 0.000000 11 C 2.201470 1.321343 5.638100 11.269236 2.085477 12 C 2.430985 3.599501 3.350792 9.999193 3.469531 13 C 3.296373 4.405333 2.955546 9.986185 4.286465 14 C 4.605633 5.888297 2.475752 10.045413 5.722120 15 C 5.734201 6.920160 3.178607 10.376608 6.774572 16 C 4.703246 6.420227 1.304456 8.888815 5.973919 17 C 6.018130 8.030793 2.305159 7.755230 7.334461 18 C 5.213684 7.340360 1.377539 6.858267 6.518496 19 C 8.174601 10.312463 6.482836 1.162433 9.022202 20 C 5.584986 7.823138 2.461372 5.389609 6.805281 21 C 6.498246 8.751331 3.729420 4.829624 7.674467 22 C 7.212140 9.461240 4.874292 3.508032 8.277904 23 C 7.125863 9.331840 5.086202 2.591207 8.095465 24 C 6.300840 8.464340 4.250069 3.509158 7.271914 25 C 5.477408 7.670926 2.869937 4.831224 6.585540 26 C 4.024788 4.361592 4.414524 11.320841 4.651767 27 C 4.398529 4.466066 5.172215 11.488898 4.773797 28 C 5.483244 5.041228 6.522491 12.802583 5.620834 29 C 6.174295 5.500235 7.197284 13.891882 6.294922 30 C 5.914860 5.411547 6.678031 13.763031 6.202485 31 C 4.908626 4.862063 5.351986 12.543625 5.430462 32 H 2.100163 2.150256 6.326352 9.557313 1.081882 33 H 3.230166 2.148915 6.133446 12.218760 3.145642 34 H 3.247099 5.023566 1.894216 8.145055 4.384089 35 H 5.083024 6.125044 3.319168 10.938776 6.138971 36 H 6.890180 8.924401 3.349098 7.711189 8.191310 37 H 6.876459 9.085073 4.069214 5.633613 8.078648 38 H 8.045103 10.274724 5.832397 3.490212 9.079214 39 H 6.554978 8.601763 4.890783 3.492656 7.402309 40 H 5.067634 7.153426 2.525053 5.645572 6.151950 41 H 4.189377 4.533167 4.914986 10.681669 4.577217 42 H 7.121770 6.225757 8.271156 14.893733 7.120001 43 H 6.711348 6.084074 7.439806 14.675632 6.972173 44 H 3.258023 3.957904 4.065353 10.929942 4.116235 45 H 2.516895 4.185912 2.738122 9.171812 3.746962 46 H 5.632415 6.948140 2.997207 9.653835 6.656325 47 H 6.632924 7.910816 3.481754 10.567713 7.735899 48 H 6.080322 6.929356 4.183178 11.336931 6.977954 11 12 13 14 15 11 C 0.000000 12 C 2.521203 0.000000 13 C 3.374657 1.552294 0.000000 14 C 4.784743 2.541265 1.563460 0.000000 15 C 5.877716 3.913611 2.558915 1.532916 0.000000 16 C 5.440374 2.963061 2.517194 1.503370 2.479842 17 C 7.205717 4.782757 4.810863 3.912551 4.668179 18 C 6.649009 4.365817 4.256989 3.667825 4.349400 19 C 10.311494 8.923988 8.903433 8.914543 9.274749 20 C 7.349890 5.336129 5.265080 4.930175 5.485265 21 C 8.340384 6.379488 6.510510 6.140735 6.773120 22 C 9.210026 7.453488 7.574451 7.338834 7.891699 23 C 9.200203 7.638251 7.605521 7.538055 7.944312 24 C 8.312020 6.793636 6.574389 6.595849 6.886367 25 C 7.344034 5.599661 5.320868 5.234498 5.574649 26 C 3.294185 2.514106 1.523416 2.534663 2.994830 27 C 3.712212 3.581545 2.532411 3.620023 3.661876 28 C 4.374259 4.721458 3.806674 4.767380 4.655485 29 C 4.680993 5.080463 4.350414 5.122352 5.095089 30 C 4.350750 4.391930 3.848077 4.420702 4.636034 31 C 3.660953 3.107922 2.561776 3.123659 3.614510 32 H 3.130433 4.456249 5.212673 6.626589 7.626046 33 H 1.081164 2.855969 3.576855 4.856777 5.896145 34 H 4.383078 2.655965 1.920083 2.469292 3.063448 35 H 4.901192 2.736376 2.167829 1.093566 2.154459 36 H 8.128501 5.743435 5.871266 4.948904 5.666237 37 H 8.592572 6.538428 6.804825 6.305574 7.046241 38 H 10.049296 8.315988 8.536890 8.269271 8.869103 39 H 8.554389 7.248284 6.914856 7.072921 7.231569 40 H 6.793755 5.113059 4.604213 4.612242 4.805693 41 H 4.003163 3.822510 2.724062 3.859941 3.813175 42 H 5.513247 6.128352 5.434276 6.173323 6.059540 43 H 4.999566 5.073004 4.697502 5.095963 5.349414 44 H 2.722718 1.091186 2.188428 2.811440 4.222122 45 H 3.300801 1.091367 2.176330 2.730910 4.174017 46 H 6.057379 4.217232 2.779860 2.167818 1.092509 47 H 6.831098 4.707065 3.510579 2.170646 1.092915 48 H 5.858715 4.236819 2.826982 2.173349 1.092777 16 17 18 19 20 16 C 0.000000 17 C 2.430817 0.000000 18 C 2.227822 1.370989 0.000000 19 C 7.735690 6.606500 5.695838 0.000000 20 C 3.595002 2.534118 1.468739 4.227176 0.000000 21 C 4.718343 3.025958 2.500883 3.715833 1.402352 22 C 5.974673 4.403068 3.771873 2.451000 2.423268 23 C 6.323215 5.202667 4.267070 1.428774 2.798403 24 C 5.542791 4.941267 3.762498 2.451277 2.423658 25 C 4.159976 3.761503 2.485450 3.716714 1.401749 26 C 3.859648 6.240308 5.743867 10.266976 6.746708 27 C 4.867305 7.228798 6.540057 10.500264 7.352175 28 C 6.122179 8.522224 7.893561 11.835151 8.732680 29 C 6.573435 8.984292 8.541810 12.885049 9.531543 30 C 5.869037 8.215857 7.954859 12.705138 9.080121 31 C 4.527299 6.853898 6.602010 11.464719 7.751386 32 H 6.759071 7.932804 7.028681 8.808662 7.103278 33 H 5.717933 7.619475 7.197726 11.231093 8.048046 34 H 2.418795 4.164470 3.145862 7.082047 3.756868 35 H 2.119318 4.263475 4.330038 9.794576 5.698270 36 H 3.489638 1.080623 2.214949 6.602411 2.938689 37 H 4.823191 2.738374 2.727318 4.581680 2.162465 38 H 6.861753 5.066460 4.645907 2.673615 3.406724 39 H 6.185819 5.880544 4.632281 2.674511 3.407198 40 H 3.783389 4.032674 2.686543 4.591140 2.151941 41 H 4.883482 7.123253 6.259669 9.735779 6.885452 42 H 7.638015 10.051414 9.618799 13.902938 10.602453 43 H 6.515224 8.778744 8.658360 13.599785 9.858125 44 H 3.377301 5.137500 4.991188 9.838970 6.101811 45 H 2.550000 3.919687 3.514999 8.082488 4.448882 46 H 2.764215 4.790079 4.190174 8.588893 5.092466 47 H 2.690580 4.479144 4.402826 9.456590 5.595766 48 H 3.434756 5.702838 5.404603 10.251077 6.531239 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410210 1.401993 0.000000 24 C 2.789502 2.427437 1.401004 0.000000 25 C 2.414964 2.789273 2.410101 1.385624 0.000000 26 C 8.018826 9.057320 9.008986 7.901230 6.693186 27 C 8.683984 9.589150 9.340878 8.119078 7.036785 28 C 10.067231 10.972510 10.700154 9.456976 8.399422 29 C 10.829047 11.833678 11.687888 10.500055 9.361579 30 C 10.311715 11.416097 11.433349 10.340585 9.113364 31 C 8.957578 10.085902 10.164485 9.123903 7.864755 32 H 7.880496 8.314421 8.025990 7.257217 6.764956 33 H 9.065604 10.020828 10.069341 9.164573 8.115825 34 H 5.089732 5.983785 5.828404 4.710489 3.515665 35 H 6.796807 8.066074 8.395356 7.541003 6.167220 36 H 2.929471 4.249165 5.270876 5.284805 4.288615 37 H 1.085065 2.132891 3.388618 3.874336 3.403220 38 H 2.146791 1.084622 2.158794 3.409730 3.873866 39 H 3.874251 3.410029 2.158012 1.084758 2.147987 40 H 3.396903 3.873514 3.393699 2.142551 1.084267 41 H 8.235666 9.026467 8.646636 7.372033 6.390584 42 H 11.906721 12.900298 12.725723 11.517472 10.401001 43 H 11.042862 12.199231 12.299647 11.253167 9.993586 44 H 7.064944 8.217153 8.524601 7.749008 6.518273 45 H 5.390426 6.485215 6.777615 6.058298 4.872356 46 H 6.446747 7.437525 7.320933 6.167604 4.935048 47 H 6.789673 7.950126 8.110598 7.149781 5.835363 48 H 7.834390 8.939730 8.943107 7.833474 6.549749 26 27 28 29 30 26 C 0.000000 27 C 1.395054 0.000000 28 C 2.408562 1.386071 0.000000 29 C 2.827119 2.429345 1.385737 0.000000 30 C 2.444299 2.786399 2.382166 1.390817 0.000000 31 C 1.396041 2.380399 2.723300 2.395591 1.384983 32 H 5.623173 5.607588 6.427545 7.191514 7.204555 33 H 3.134581 3.648748 4.056100 4.052316 3.584744 34 H 3.193319 3.611194 4.995858 5.876471 5.631572 35 H 2.762931 4.040735 4.998139 5.054735 4.101541 36 H 7.295515 8.305529 9.593898 10.025862 9.213210 37 H 8.324016 9.130470 10.500403 11.148265 10.506359 38 H 10.035874 10.613461 11.998731 12.830084 12.366165 39 H 8.123054 8.155597 9.439294 10.575095 10.557792 40 H 5.874346 6.100662 7.441221 8.453173 8.297479 41 H 2.146855 1.082870 2.148219 3.405100 3.869187 42 H 3.911070 3.405812 2.148173 1.084148 2.164140 43 H 3.411654 3.870291 3.380013 2.164155 1.084420 44 H 2.740022 3.988762 4.926618 4.982575 4.048310 45 H 3.459556 4.486215 5.710725 6.133955 5.429994 46 H 3.318852 3.649310 4.731565 5.437687 5.220675 47 H 4.004790 4.723993 5.637537 5.959703 5.405748 48 H 2.663683 3.189379 3.926749 4.235319 3.847201 31 32 33 34 35 31 C 0.000000 32 H 6.469804 0.000000 33 H 3.088684 4.161809 0.000000 34 H 4.430337 5.016864 4.957025 0.000000 35 H 2.830138 7.117974 4.768779 3.473174 0.000000 36 H 7.853308 8.739877 8.547624 5.207200 5.207429 37 H 9.129036 8.352162 9.251575 5.620209 6.808633 38 H 11.020128 9.073311 10.863387 7.008668 8.933820 39 H 9.418540 7.296841 9.432555 4.999351 8.080196 40 H 7.108200 6.399606 7.526834 2.727909 5.628106 41 H 3.368929 5.267616 4.210513 3.173242 4.520951 42 H 3.389534 7.972314 4.819553 6.930866 6.061759 43 H 2.135827 7.994481 4.093884 6.552174 4.573687 44 H 2.804465 5.153358 2.682804 3.637150 2.559370 45 H 4.103170 4.595962 3.789072 2.549211 3.023146 46 H 4.244781 7.400503 6.230320 2.640944 3.062177 47 H 4.426761 8.584427 6.817469 3.871130 2.514048 48 H 3.063944 7.873103 5.716620 3.739675 2.475342 36 37 38 39 40 36 H 0.000000 37 H 2.309656 0.000000 38 H 4.709282 2.457185 0.000000 39 H 6.298859 4.959054 4.305262 0.000000 40 H 4.760832 4.299948 4.958118 2.472554 0.000000 41 H 8.200327 8.793317 10.072937 7.306321 5.408369 42 H 11.089089 12.231631 13.901874 11.551071 9.472499 43 H 9.727261 11.154078 13.117752 11.522708 9.219800 44 H 6.031602 7.081769 9.025259 8.261809 6.077820 45 H 4.828026 5.499843 7.305798 6.627857 4.561992 46 H 5.799568 6.877602 8.461498 6.398115 4.059212 47 H 5.367481 6.968906 8.877448 7.572475 5.181527 48 H 6.698252 8.110099 9.927911 8.101900 5.714395 41 42 43 44 45 41 H 0.000000 42 H 4.290514 0.000000 43 H 4.953154 2.522160 0.000000 44 H 4.474947 5.982350 4.526973 0.000000 45 H 4.562317 7.192846 6.081234 1.772431 0.000000 46 H 3.487697 6.393301 6.056359 4.760856 4.401122 47 H 4.891255 6.874215 5.986243 4.906571 4.820946 48 H 3.552072 5.132518 4.544458 4.412777 4.735021 46 47 48 46 H 0.000000 47 H 1.775709 0.000000 48 H 1.775035 1.771232 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302806 0.0728177 0.0657424 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6361917708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000285 0.000112 -0.000169 Rot= 1.000000 -0.000005 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2247. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3614 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2247. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3325 1967. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75084567 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032061 -0.000009901 -0.000001095 2 9 -0.000041960 0.000068421 -0.000027845 3 9 0.000057796 -0.000022142 -0.000035307 4 8 0.000041252 0.000042270 0.000070933 5 7 -0.000008920 0.000039804 0.000015110 6 7 0.000019973 0.000033611 0.000000791 7 7 0.000071687 0.000050121 0.000044643 8 7 -0.000230557 -0.000204006 0.000136754 9 7 0.000032273 0.000011536 0.000007428 10 6 0.000033280 -0.000009214 -0.000023850 11 6 -0.000044047 -0.000004025 -0.000030828 12 6 -0.000028147 0.000018647 0.000028834 13 6 0.000004442 0.000048701 -0.000091477 14 6 -0.000035475 -0.000070531 0.000110166 15 6 -0.000039316 -0.000010504 -0.000003964 16 6 0.000008125 -0.000053893 0.000014421 17 6 -0.000030390 0.000016779 0.000025456 18 6 -0.000015534 -0.000003132 -0.000045144 19 6 -0.000040880 -0.000047208 -0.000001631 20 6 -0.000006664 -0.000001002 0.000001633 21 6 -0.000000003 -0.000005189 -0.000005468 22 6 0.000014329 -0.000007591 0.000011562 23 6 0.000009528 0.000022187 -0.000008405 24 6 0.000007667 -0.000004838 0.000008530 25 6 -0.000006022 -0.000007613 -0.000012218 26 6 -0.000013122 0.000046101 -0.000037520 27 6 -0.000000603 -0.000003642 0.000005698 28 6 -0.000057459 0.000023476 0.000035742 29 6 -0.000000674 0.000003419 -0.000006123 30 6 -0.000003915 0.000005557 0.000009804 31 6 0.000048592 -0.000107151 -0.000008571 32 1 0.000002124 0.000000629 -0.000002057 33 1 0.000015615 0.000031192 0.000012154 34 1 0.000286197 0.000082656 -0.000147425 35 1 0.000006384 -0.000049199 0.000006865 36 1 -0.000003147 0.000011358 -0.000000583 37 1 0.000003956 -0.000010713 0.000005808 38 1 -0.000000121 -0.000001496 -0.000002023 39 1 -0.000004025 -0.000000310 -0.000000682 40 1 -0.000011439 -0.000001079 0.000017864 41 1 -0.000000238 0.000006615 -0.000014713 42 1 0.000001908 0.000001460 0.000000397 43 1 0.000000576 0.000000937 0.000006475 44 1 0.000015589 0.000046251 -0.000026946 45 1 0.000013249 0.000052873 -0.000038432 46 1 -0.000031163 -0.000023441 -0.000026301 47 1 -0.000008220 0.000003710 0.000008959 48 1 -0.000000439 -0.000010491 0.000012583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286197 RMS 0.000049199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754320 RMS 0.000113366 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= -4.68D-07 DEPred=-5.62D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 3.77D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00329 0.00471 0.00694 0.00820 Eigenvalues --- 0.00866 0.01167 0.01279 0.01523 0.01574 Eigenvalues --- 0.01801 0.01805 0.02020 0.02073 0.02079 Eigenvalues --- 0.02133 0.02145 0.02150 0.02179 0.02183 Eigenvalues --- 0.02183 0.02205 0.02211 0.02213 0.02219 Eigenvalues --- 0.02237 0.02245 0.02252 0.02262 0.02268 Eigenvalues --- 0.02269 0.02366 0.02476 0.02505 0.02846 Eigenvalues --- 0.03006 0.04171 0.04533 0.05017 0.05397 Eigenvalues --- 0.05564 0.05620 0.05745 0.05910 0.06164 Eigenvalues --- 0.06962 0.07399 0.08558 0.09592 0.12726 Eigenvalues --- 0.15360 0.15699 0.15883 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16016 0.16050 0.16246 0.17181 Eigenvalues --- 0.18678 0.19291 0.20843 0.21851 0.22033 Eigenvalues --- 0.22353 0.22886 0.23139 0.23347 0.23604 Eigenvalues --- 0.23887 0.24129 0.24599 0.24949 0.24986 Eigenvalues --- 0.25004 0.25006 0.25156 0.25538 0.25847 Eigenvalues --- 0.27055 0.27654 0.29145 0.29623 0.30468 Eigenvalues --- 0.30639 0.32116 0.33466 0.34370 0.34454 Eigenvalues --- 0.34517 0.34583 0.34611 0.34770 0.35327 Eigenvalues --- 0.35418 0.35443 0.35455 0.35481 0.35493 Eigenvalues --- 0.35646 0.35813 0.35868 0.35920 0.36025 Eigenvalues --- 0.38799 0.39031 0.40967 0.41725 0.42443 Eigenvalues --- 0.42965 0.43127 0.45518 0.45982 0.46439 Eigenvalues --- 0.46750 0.46879 0.47023 0.47502 0.47728 Eigenvalues --- 0.47752 0.48112 0.49170 0.50892 0.52341 Eigenvalues --- 0.52941 0.53947 0.54476 0.56726 0.59563 Eigenvalues --- 0.63458 0.63899 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.43060648D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36834 1.74741 0.95624 -0.82293 -0.70444 RFO-DIIS coefs: -0.41661 0.20830 0.00611 -0.14134 -0.20107 Iteration 1 RMS(Cart)= 0.02181085 RMS(Int)= 0.00004298 Iteration 2 RMS(Cart)= 0.00011538 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27775 0.00007 -0.00109 0.00071 -0.00038 3.27737 R2 3.23744 -0.00004 0.00035 -0.00045 -0.00010 3.23734 R3 2.55623 0.00004 0.00038 -0.00027 0.00011 2.55634 R4 2.53755 0.00007 -0.00065 0.00086 0.00021 2.53776 R5 2.64995 0.00018 -0.00123 0.00181 0.00059 2.65054 R6 1.84787 -0.00022 0.00080 -0.00091 -0.00011 1.84776 R7 2.54828 0.00004 -0.00027 0.00036 0.00009 2.54837 R8 2.54076 0.00007 0.00027 -0.00033 -0.00006 2.54071 R9 2.72979 0.00015 -0.00094 0.00106 0.00012 2.72990 R10 2.49597 0.00002 0.00015 -0.00002 0.00013 2.49610 R11 2.56474 -0.00002 -0.00023 0.00004 -0.00020 2.56454 R12 2.49698 0.00009 -0.00049 0.00080 0.00031 2.49729 R13 2.46506 0.00001 0.00044 -0.00041 0.00003 2.46510 R14 2.60317 0.00002 -0.00009 -0.00016 -0.00025 2.60292 R15 2.19668 0.00002 -0.00021 0.00014 -0.00007 2.19661 R16 2.04446 0.00000 -0.00000 0.00006 0.00005 2.04451 R17 2.04310 -0.00001 0.00009 -0.00001 0.00008 2.04318 R18 2.93341 0.00019 -0.00028 0.00032 0.00004 2.93345 R19 2.06204 0.00002 0.00020 -0.00002 0.00018 2.06222 R20 2.06238 -0.00005 0.00017 0.00002 0.00019 2.06257 R21 2.95451 0.00061 -0.00016 0.00105 0.00089 2.95540 R22 2.87884 0.00007 -0.00016 0.00076 0.00060 2.87944 R23 2.89679 0.00004 -0.00006 0.00031 0.00025 2.89704 R24 2.84096 0.00026 0.00059 -0.00075 -0.00016 2.84080 R25 2.06654 -0.00004 0.00018 -0.00010 0.00008 2.06661 R26 2.06454 -0.00002 0.00000 0.00000 0.00000 2.06455 R27 2.06531 0.00001 0.00002 0.00009 0.00011 2.06542 R28 2.06505 -0.00002 0.00011 -0.00028 -0.00017 2.06488 R29 2.59079 -0.00001 -0.00016 0.00032 0.00016 2.59095 R30 2.04208 -0.00000 -0.00003 -0.00001 -0.00003 2.04205 R31 2.77551 0.00004 -0.00010 0.00008 -0.00003 2.77549 R32 2.69999 0.00001 0.00025 0.00001 0.00026 2.70025 R33 2.65006 0.00002 -0.00018 0.00001 -0.00018 2.64988 R34 2.64892 -0.00001 -0.00022 -0.00017 -0.00039 2.64853 R35 2.61649 0.00003 -0.00020 0.00035 0.00015 2.61664 R36 2.05048 -0.00000 0.00010 -0.00008 0.00002 2.05050 R37 2.64938 -0.00000 -0.00008 -0.00018 -0.00026 2.64912 R38 2.04964 -0.00000 0.00007 -0.00009 -0.00002 2.04962 R39 2.64751 -0.00001 -0.00018 0.00000 -0.00018 2.64733 R40 2.61845 0.00001 -0.00007 0.00022 0.00015 2.61860 R41 2.04990 -0.00000 0.00007 -0.00013 -0.00006 2.04984 R42 2.04897 -0.00002 0.00005 -0.00006 -0.00002 2.04895 R43 2.63627 0.00002 -0.00030 0.00029 -0.00001 2.63626 R44 2.63813 0.00001 0.00014 -0.00003 0.00012 2.63825 R45 2.61929 -0.00000 0.00019 -0.00022 -0.00003 2.61927 R46 2.04633 -0.00001 0.00002 -0.00012 -0.00010 2.04622 R47 2.61866 -0.00002 -0.00006 -0.00016 -0.00022 2.61844 R48 2.62826 -0.00001 0.00017 -0.00009 0.00009 2.62835 R49 2.04874 0.00000 -0.00005 -0.00000 -0.00005 2.04869 R50 2.61724 -0.00000 -0.00022 0.00015 -0.00008 2.61716 R51 2.04926 -0.00000 0.00006 -0.00005 0.00001 2.04927 A1 1.56497 0.00008 0.00058 -0.00064 -0.00006 1.56491 A2 1.85315 0.00042 -0.00252 0.00638 0.00386 1.85701 A3 1.91403 -0.00006 -0.00019 -0.00021 -0.00040 1.91363 A4 2.11125 0.00001 0.00139 -0.00021 0.00117 2.11243 A5 2.25729 0.00006 -0.00105 0.00036 -0.00070 2.25659 A6 1.78780 0.00005 0.00026 0.00037 0.00064 1.78843 A7 1.78467 -0.00000 0.00038 -0.00000 0.00038 1.78506 A8 1.96008 0.00007 0.00067 -0.00078 -0.00011 1.95997 A9 2.01008 -0.00000 -0.00039 -0.00022 -0.00061 2.00947 A10 2.12156 0.00000 0.00012 0.00022 0.00034 2.12190 A11 2.15152 -0.00000 0.00027 0.00001 0.00027 2.15180 A12 1.92820 0.00001 -0.00007 0.00006 -0.00001 1.92819 A13 2.14559 0.00002 0.00004 0.00018 0.00022 2.14581 A14 2.20935 -0.00003 0.00006 -0.00026 -0.00021 2.20914 A15 1.96547 0.00013 0.00012 0.00050 0.00062 1.96609 A16 1.89990 -0.00008 -0.00033 -0.00113 -0.00146 1.89843 A17 1.85861 -0.00005 0.00067 -0.00007 0.00060 1.85921 A18 1.92938 -0.00001 -0.00085 0.00049 -0.00036 1.92902 A19 1.91261 -0.00002 0.00019 0.00015 0.00034 1.91294 A20 1.89545 0.00002 0.00026 0.00002 0.00028 1.89573 A21 1.91728 -0.00010 0.00067 -0.00092 -0.00025 1.91703 A22 1.92568 0.00031 0.00059 0.00159 0.00218 1.92786 A23 1.87279 -0.00013 -0.00042 0.00025 -0.00016 1.87262 A24 1.90758 0.00005 0.00042 -0.00069 -0.00027 1.90732 A25 1.91373 0.00005 -0.00039 -0.00035 -0.00074 1.91298 A26 1.92659 -0.00020 -0.00090 0.00012 -0.00077 1.92582 A27 1.94538 -0.00009 -0.00083 0.00236 0.00153 1.94691 A28 1.92528 0.00075 0.00088 0.00243 0.00331 1.92860 A29 1.88573 -0.00026 -0.00063 -0.00148 -0.00211 1.88362 A30 1.91139 -0.00040 -0.00013 -0.00127 -0.00141 1.90998 A31 1.90381 0.00014 0.00012 -0.00061 -0.00049 1.90333 A32 1.89118 -0.00014 0.00063 -0.00158 -0.00095 1.89023 A33 1.92318 0.00007 -0.00109 0.00148 0.00039 1.92357 A34 1.92667 -0.00003 0.00072 -0.00088 -0.00016 1.92651 A35 1.93055 0.00000 0.00011 0.00010 0.00021 1.93077 A36 1.89694 -0.00002 0.00022 -0.00054 -0.00032 1.89662 A37 1.89606 -0.00002 -0.00033 0.00020 -0.00013 1.89592 A38 1.88959 0.00000 0.00039 -0.00039 -0.00001 1.88958 A39 1.98231 -0.00012 -0.00066 0.00086 0.00019 1.98250 A40 2.14427 -0.00037 0.00207 -0.00221 -0.00015 2.14412 A41 2.15635 0.00050 -0.00141 0.00127 -0.00015 2.15620 A42 1.92758 -0.00004 -0.00029 0.00030 0.00001 1.92759 A43 2.10650 0.00001 0.00006 -0.00037 -0.00031 2.10619 A44 2.24885 0.00003 0.00023 0.00003 0.00026 2.24911 A45 1.98974 0.00001 -0.00031 0.00030 -0.00001 1.98973 A46 2.08878 -0.00001 0.00022 -0.00040 -0.00018 2.08860 A47 2.20459 -0.00000 0.00010 0.00008 0.00018 2.20477 A48 2.11440 0.00006 -0.00031 0.00060 0.00029 2.11469 A49 2.09343 -0.00004 0.00035 -0.00044 -0.00010 2.09334 A50 2.07535 -0.00002 -0.00004 -0.00016 -0.00020 2.07515 A51 2.10839 0.00000 0.00004 0.00007 0.00011 2.10850 A52 2.09844 0.00001 -0.00018 0.00006 -0.00011 2.09833 A53 2.07620 -0.00001 0.00012 -0.00012 0.00000 2.07620 A54 2.09002 0.00000 0.00021 -0.00005 0.00015 2.09017 A55 2.09958 -0.00000 0.00023 -0.00011 0.00012 2.09970 A56 2.09355 -0.00000 -0.00044 0.00016 -0.00028 2.09327 A57 2.09361 0.00001 0.00020 -0.00001 0.00019 2.09380 A58 2.09521 -0.00000 0.00023 -0.00005 0.00017 2.09539 A59 2.09435 -0.00001 -0.00043 0.00007 -0.00036 2.09399 A60 2.08981 0.00000 0.00038 -0.00013 0.00025 2.09006 A61 2.09354 -0.00000 -0.00044 0.00017 -0.00027 2.09328 A62 2.09983 -0.00000 0.00006 -0.00005 0.00001 2.09984 A63 2.10841 0.00002 -0.00016 0.00020 0.00004 2.10846 A64 2.08320 -0.00002 0.00023 -0.00041 -0.00018 2.08302 A65 2.09153 -0.00000 -0.00007 0.00021 0.00014 2.09167 A66 2.10008 -0.00007 -0.00034 0.00021 -0.00013 2.09995 A67 2.14014 0.00010 0.00001 0.00026 0.00027 2.14040 A68 2.04286 -0.00003 0.00033 -0.00048 -0.00015 2.04271 A69 2.09444 0.00002 -0.00012 0.00019 0.00006 2.09451 A70 2.08659 0.00000 -0.00059 0.00063 0.00004 2.08663 A71 2.10215 -0.00003 0.00072 -0.00082 -0.00010 2.10205 A72 2.06999 -0.00000 0.00028 -0.00034 -0.00006 2.06993 A73 2.07633 0.00000 -0.00012 0.00003 -0.00009 2.07623 A74 2.13687 -0.00000 -0.00015 0.00031 0.00016 2.13703 A75 2.06256 -0.00001 0.00019 -0.00040 -0.00021 2.06235 A76 2.10081 0.00001 -0.00029 0.00045 0.00016 2.10097 A77 2.11982 0.00001 0.00010 -0.00005 0.00005 2.11986 A78 2.08246 0.00002 -0.00006 0.00022 0.00016 2.08262 A79 2.11946 -0.00000 0.00016 -0.00022 -0.00006 2.11940 A80 2.08126 -0.00001 -0.00010 -0.00000 -0.00010 2.08116 A81 2.08245 0.00009 -0.00006 0.00037 0.00031 2.08276 A82 2.05355 -0.00009 0.00025 -0.00054 -0.00028 2.05327 A83 2.14718 0.00000 -0.00019 0.00016 -0.00002 2.14716 A84 3.14103 0.00002 -0.00648 0.00806 0.00158 3.14261 A85 3.14275 -0.00005 -0.00238 0.00095 -0.00142 3.14133 D1 0.00089 0.00003 0.00131 -0.00028 0.00103 0.00192 D2 3.11875 -0.00007 0.00075 -0.00412 -0.00338 3.11537 D3 0.00710 -0.00004 -0.00045 -0.00135 -0.00180 0.00531 D4 -3.11250 0.00000 -0.00019 0.00032 0.00013 -3.11237 D5 1.27178 0.00003 0.00163 0.00156 0.00319 1.27496 D6 -0.83244 -0.00018 0.00030 0.00199 0.00229 -0.83015 D7 -2.93206 -0.00004 0.00129 0.00077 0.00206 -2.93000 D8 0.00282 -0.00001 -0.00057 -0.00015 -0.00072 0.00210 D9 3.11003 -0.00000 0.00330 -0.00191 0.00140 3.11143 D10 -0.00361 -0.00000 0.00044 0.00034 0.00078 -0.00283 D11 -3.13506 0.00002 -0.00207 0.00209 0.00002 -3.13504 D12 -3.10709 -0.00001 -0.00392 0.00230 -0.00162 -3.10871 D13 0.04464 0.00001 -0.00643 0.00405 -0.00238 0.04227 D14 -1.56903 0.00001 0.00198 0.00133 0.00331 -1.56572 D15 2.56818 -0.00000 0.00323 0.00117 0.00440 2.57258 D16 0.52767 0.00004 0.00273 0.00176 0.00449 0.53215 D17 1.53071 0.00002 0.00674 -0.00083 0.00591 1.53662 D18 -0.61527 0.00001 0.00798 -0.00098 0.00700 -0.60827 D19 -2.65578 0.00005 0.00748 -0.00040 0.00708 -2.64870 D20 -0.00122 0.00002 0.00053 -0.00008 0.00045 -0.00077 D21 3.13305 0.00000 0.00001 0.00036 0.00036 3.13341 D22 -0.00084 -0.00002 -0.00029 0.00028 -0.00001 -0.00085 D23 -3.13497 -0.00000 0.00025 -0.00017 0.00008 -3.13489 D24 0.00262 0.00001 -0.00010 -0.00036 -0.00046 0.00217 D25 3.13362 -0.00001 0.00252 -0.00218 0.00034 3.13396 D26 -0.00868 -0.00001 -0.00180 0.00184 0.00004 -0.00864 D27 -3.12635 0.00011 -0.00127 0.00576 0.00448 -3.12187 D28 0.01449 -0.00002 0.00146 -0.00295 -0.00148 0.01301 D29 -3.13961 -0.00004 0.00197 -0.00403 -0.00206 3.14152 D30 0.92433 -0.00017 0.00116 0.00359 0.00476 0.92909 D31 3.03945 0.00019 0.00258 0.00455 0.00713 3.04658 D32 -1.12973 0.00001 0.00150 0.00404 0.00555 -1.12418 D33 3.05373 -0.00018 0.00020 0.00284 0.00305 3.05677 D34 -1.11434 0.00017 0.00162 0.00379 0.00542 -1.10893 D35 0.99967 -0.00001 0.00054 0.00329 0.00383 1.00350 D36 -1.14093 -0.00018 0.00012 0.00327 0.00338 -1.13755 D37 0.97418 0.00018 0.00153 0.00422 0.00575 0.97993 D38 3.08819 0.00000 0.00045 0.00372 0.00417 3.09236 D39 -1.05333 0.00005 -0.00183 0.00101 -0.00082 -1.05415 D40 1.07400 -0.00000 -0.00197 0.00269 0.00073 1.07473 D41 3.13835 0.00010 -0.00108 0.00128 0.00021 3.13856 D42 3.11984 -0.00006 -0.00330 0.00159 -0.00172 3.11813 D43 -1.03601 -0.00011 -0.00344 0.00327 -0.00017 -1.03618 D44 1.02833 -0.00001 -0.00255 0.00186 -0.00069 1.02765 D45 1.01366 -0.00004 -0.00253 0.00239 -0.00014 1.01352 D46 3.14099 -0.00009 -0.00267 0.00407 0.00141 -3.14078 D47 -1.07785 0.00002 -0.00177 0.00267 0.00089 -1.07696 D48 -0.01369 0.00012 -0.00105 0.00605 0.00500 -0.00869 D49 -3.13883 0.00011 -0.00079 0.00661 0.00582 -3.13302 D50 2.06794 -0.00004 -0.00070 0.00489 0.00419 2.07213 D51 -1.05720 -0.00005 -0.00044 0.00545 0.00501 -1.05220 D52 -2.11274 -0.00007 -0.00099 0.00389 0.00289 -2.10984 D53 1.04530 -0.00008 -0.00074 0.00445 0.00371 1.04901 D54 1.00429 0.00031 -0.00123 0.00243 0.00120 1.00549 D55 3.09970 0.00031 -0.00120 0.00214 0.00095 3.10065 D56 -1.09250 0.00029 -0.00018 0.00115 0.00097 -1.09153 D57 -1.13106 -0.00031 -0.00169 -0.00136 -0.00304 -1.13410 D58 0.96435 -0.00031 -0.00166 -0.00164 -0.00329 0.96105 D59 3.05533 -0.00032 -0.00064 -0.00263 -0.00327 3.05207 D60 3.08508 0.00002 -0.00244 0.00166 -0.00078 3.08430 D61 -1.10270 0.00002 -0.00241 0.00138 -0.00103 -1.10374 D62 0.98828 0.00000 -0.00139 0.00039 -0.00101 0.98727 D63 2.38160 -0.00007 -0.00275 -0.00704 -0.00978 2.37182 D64 -0.78610 -0.00019 -0.00336 -0.01127 -0.01463 -0.80072 D65 -1.75428 0.00004 -0.00330 -0.00331 -0.00661 -1.76090 D66 1.36121 -0.00008 -0.00391 -0.00754 -0.01146 1.34975 D67 0.32060 -0.00010 -0.00287 -0.00570 -0.00857 0.31204 D68 -2.84710 -0.00023 -0.00348 -0.00993 -0.01341 -2.86051 D69 -0.01354 0.00004 -0.00044 0.00267 0.00223 -0.01131 D70 3.14154 0.00006 -0.00099 0.00384 0.00285 -3.13880 D71 3.10377 -0.00000 -0.00073 0.00082 0.00009 3.10386 D72 -0.02434 0.00002 -0.00128 0.00199 0.00071 -0.02362 D73 2.86483 0.00002 -0.00024 0.00177 0.00153 2.86636 D74 -0.27700 0.00000 0.00011 0.00062 0.00074 -0.27627 D75 -0.29094 -0.00000 0.00034 0.00054 0.00088 -0.29006 D76 2.85041 -0.00002 0.00069 -0.00061 0.00008 2.85050 D77 3.13132 -0.00002 0.00052 -0.00121 -0.00069 3.13063 D78 -0.02935 -0.00001 -0.00002 -0.00045 -0.00047 -0.02982 D79 -0.01003 0.00000 0.00017 -0.00008 0.00010 -0.00993 D80 3.11248 0.00001 -0.00037 0.00069 0.00032 3.11280 D81 -3.13449 0.00002 -0.00054 0.00125 0.00070 -3.13379 D82 -0.00161 0.00001 -0.00051 0.00115 0.00064 -0.00098 D83 0.00687 -0.00000 -0.00020 0.00013 -0.00007 0.00679 D84 3.13974 -0.00001 -0.00017 0.00003 -0.00014 3.13960 D85 0.00638 -0.00000 -0.00011 0.00001 -0.00010 0.00628 D86 3.13829 0.00000 -0.00017 0.00026 0.00009 3.13838 D87 -3.11637 -0.00001 0.00043 -0.00075 -0.00031 -3.11668 D88 0.01554 -0.00000 0.00037 -0.00050 -0.00013 0.01541 D89 3.13841 0.00001 0.00014 0.00008 0.00022 3.13863 D90 0.00054 0.00000 0.00006 0.00001 0.00007 0.00061 D91 0.00646 0.00000 0.00020 -0.00016 0.00004 0.00650 D92 -3.13140 -0.00000 0.00012 -0.00024 -0.00012 -3.13152 D93 -3.14152 -0.00001 -0.00017 -0.00003 -0.00020 3.14147 D94 0.00368 -0.00000 -0.00025 0.00013 -0.00012 0.00356 D95 -0.00366 -0.00000 -0.00009 0.00004 -0.00005 -0.00370 D96 3.14154 0.00000 -0.00017 0.00021 0.00004 3.14157 D97 -0.00011 0.00000 0.00016 -0.00011 0.00005 -0.00006 D98 -3.13295 0.00001 0.00013 -0.00001 0.00012 -3.13283 D99 3.13787 -0.00000 0.00024 -0.00028 -0.00004 3.13783 D100 0.00503 0.00000 0.00021 -0.00017 0.00003 0.00506 D101 -3.12572 -0.00001 0.00009 -0.00024 -0.00015 -3.12588 D102 0.01566 -0.00001 -0.00059 0.00064 0.00005 0.01571 D103 0.00031 0.00000 -0.00016 -0.00077 -0.00092 -0.00061 D104 -3.14149 0.00000 -0.00083 0.00011 -0.00072 3.14097 D105 -0.01352 0.00002 -0.00046 0.00109 0.00062 -0.01289 D106 3.12581 0.00000 -0.00006 0.00026 0.00020 3.12601 D107 -3.13917 0.00001 -0.00021 0.00163 0.00142 -3.13775 D108 0.00016 -0.00001 0.00020 0.00080 0.00099 0.00116 D109 3.14078 0.00000 0.00001 0.00035 0.00036 3.14114 D110 -0.00049 0.00000 0.00024 -0.00001 0.00023 -0.00027 D111 -0.00060 -0.00000 0.00070 -0.00054 0.00016 -0.00044 D112 3.14132 -0.00000 0.00092 -0.00090 0.00002 3.14134 D113 -3.14110 -0.00000 -0.00011 0.00043 0.00032 -3.14077 D114 0.00059 -0.00000 0.00018 -0.00033 -0.00015 0.00044 D115 0.00018 -0.00000 -0.00033 0.00079 0.00046 0.00064 D116 -3.14132 -0.00000 -0.00005 0.00003 -0.00001 -3.14134 D117 0.00030 -0.00000 0.00035 -0.00076 -0.00041 -0.00011 D118 -3.14053 -0.00000 0.00042 -0.00100 -0.00057 -3.14110 D119 -3.14139 -0.00000 0.00006 0.00001 0.00007 -3.14132 D120 0.00097 -0.00000 0.00013 -0.00023 -0.00009 0.00088 D121 3.13889 -0.00001 0.00010 -0.00084 -0.00075 3.13814 D122 -0.00048 0.00001 -0.00030 -0.00003 -0.00033 -0.00080 D123 -0.00345 -0.00001 0.00003 -0.00061 -0.00058 -0.00404 D124 3.14037 0.00001 -0.00037 0.00020 -0.00017 3.14020 Item Value Threshold Converged? Maximum Force 0.000754 0.000002 NO RMS Force 0.000113 0.000001 NO Maximum Displacement 0.109040 0.000006 NO RMS Displacement 0.021844 0.000004 NO Predicted change in Energy=-1.206519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967430 7.963169 6.690182 2 9 0 -1.989925 10.823548 2.807744 3 9 0 2.381019 9.359922 -0.040783 4 8 0 1.084045 8.424740 4.477444 5 7 0 1.114183 11.203014 5.088015 6 7 0 2.125756 10.935464 5.938720 7 7 0 2.691177 12.622554 4.544738 8 7 0 -0.489004 7.381599 6.491869 9 7 0 3.765054 4.219417 11.977025 10 6 0 3.044682 11.811230 5.573571 11 6 0 1.468295 12.206301 4.266029 12 6 0 -0.106888 10.431630 5.116821 13 6 0 -0.052925 9.191923 4.184140 14 6 0 -1.351137 8.341957 4.379291 15 6 0 -1.367228 7.118391 3.455784 16 6 0 -1.475857 7.891811 5.808164 17 6 0 -2.187153 7.265408 8.046318 18 6 0 -0.865937 7.026800 7.768304 19 6 0 2.979073 4.697154 11.266276 20 6 0 0.121801 6.434774 8.679914 21 6 0 -0.116076 6.362747 10.059970 22 6 0 0.814676 5.791387 10.911173 23 6 0 2.013880 5.284430 10.391462 24 6 0 2.266872 5.357859 9.015544 25 6 0 1.326388 5.928542 8.172940 26 6 0 0.069276 9.647167 2.735144 27 6 0 1.183200 9.288362 1.975810 28 6 0 1.296685 9.721597 0.664101 29 6 0 0.334452 10.512067 0.056477 30 6 0 -0.781303 10.877730 0.802051 31 6 0 -0.892965 10.444559 2.112762 32 1 0 4.002291 11.869410 6.073701 33 1 0 0.813019 12.598502 3.500657 34 1 0 0.904908 7.980444 5.329847 35 1 0 -2.208687 8.978389 4.143631 36 1 0 -2.739054 7.052080 8.950533 37 1 0 -1.029483 6.772096 10.478911 38 1 0 0.623572 5.742655 11.977703 39 1 0 3.195020 4.965394 8.614116 40 1 0 1.517089 5.978786 7.106768 41 1 0 1.954969 8.671110 2.418373 42 1 0 0.457236 10.831859 -0.972104 43 1 0 -1.566645 11.494548 0.379257 44 1 0 -0.939346 11.081435 4.841757 45 1 0 -0.244762 10.107056 6.149749 46 1 0 -0.485892 6.498267 3.635431 47 1 0 -2.261353 6.516473 3.636975 48 1 0 -1.368929 7.427255 2.407657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920428 0.000000 3 F 8.709921 5.418622 0.000000 4 O 4.639365 4.241635 4.792816 0.000000 5 N 5.451889 3.870286 5.595215 2.844734 0.000000 6 N 5.944727 5.172463 6.188857 3.086135 1.348542 7 N 7.637580 5.307191 5.636308 4.495447 2.190240 8 N 2.553458 5.260471 7.404481 2.760531 4.375412 9 N 9.343058 12.681090 13.144126 9.006457 10.161506 10 C 7.224948 5.828599 6.162006 4.063730 2.081470 11 C 6.599723 3.999736 5.242477 3.806907 1.344485 12 C 4.092855 3.005206 5.825729 2.419655 1.444603 13 C 4.035396 2.882471 4.878758 1.402603 2.494718 14 C 2.845365 3.006011 5.873865 2.438565 3.842621 15 C 3.706161 3.812597 5.594622 2.959574 5.050319 16 C 1.734312 4.226330 7.158284 2.933927 4.265090 17 C 1.713127 6.335765 9.521365 4.978117 5.929175 18 C 2.540749 6.347110 8.773142 4.072644 5.342808 19 C 8.183421 11.565916 12.245352 7.973347 9.163785 20 C 3.979745 7.629096 9.471595 4.748329 6.051667 21 C 4.695427 8.718075 10.827916 6.070972 7.047132 22 C 6.069409 9.942535 11.624681 6.957009 7.955161 23 C 6.759331 10.209067 11.206077 6.760307 7.997853 24 C 6.292286 9.302196 9.901848 5.603498 7.135826 25 C 4.977464 7.984005 8.963920 4.466142 6.114070 26 C 5.263056 2.372647 3.623870 2.357900 3.008071 27 C 6.419436 3.621827 2.346602 2.648367 3.654651 28 C 7.588702 4.075698 1.342926 4.033440 4.668931 29 C 7.836157 3.615138 2.350603 4.946087 5.138265 30 C 6.924154 2.342330 3.607546 4.796373 4.697676 31 C 5.604773 1.352759 4.066099 3.685099 3.668245 32 H 8.013474 6.904125 6.805362 4.788522 3.123592 33 H 6.778729 3.389260 5.048646 4.295097 2.134898 34 H 4.104365 4.777479 5.738077 0.977793 3.238400 35 H 2.844519 2.288463 6.222563 3.355599 4.108806 36 H 2.447738 7.247001 10.601181 6.042251 6.855416 37 H 4.419136 8.728317 11.357479 6.573876 7.300007 38 H 6.766377 10.804350 12.673486 7.978691 8.804773 39 H 7.117862 9.742462 9.740726 5.790971 7.461312 40 H 4.921608 7.365628 7.953989 3.617121 5.615181 41 H 6.555878 4.510741 2.589098 2.249217 3.774181 42 H 8.869518 4.502879 2.595169 5.990383 6.106912 43 H 7.366180 2.554791 4.507451 5.765849 5.426254 44 H 4.153719 2.303786 6.150417 3.359295 2.071812 45 H 3.507312 3.837701 6.765768 2.718919 2.043315 46 H 4.199461 4.653519 5.470174 2.623925 5.177343 47 H 3.451601 4.394564 6.569835 3.942024 5.955118 48 H 4.602438 3.475703 4.877722 3.360964 5.254191 6 7 8 9 10 6 N 0.000000 7 N 2.260345 0.000000 8 N 4.446673 6.432144 0.000000 9 N 9.178982 11.269641 7.627801 0.000000 10 C 1.320880 1.357096 5.740368 9.957850 0.000000 11 C 2.201176 1.321508 5.662431 11.336881 2.085842 12 C 2.431886 3.599527 3.367411 10.032244 3.470491 13 C 3.296231 4.407874 2.965308 10.001591 4.287943 14 C 4.609435 5.889922 2.475591 10.044716 5.725852 15 C 5.738986 6.924758 3.171493 10.361270 6.780317 16 C 4.717255 6.429646 1.304472 8.888671 5.987666 17 C 6.042555 8.047246 2.305108 7.756113 7.358741 18 C 5.251215 7.372713 1.377406 6.858630 6.557481 19 C 8.247879 10.395861 6.482960 1.162395 9.111601 20 C 5.637924 7.873372 2.461118 5.389994 6.862862 21 C 6.551355 8.802479 3.729408 4.830335 7.733313 22 C 7.273634 9.524578 4.874280 3.508826 8.348738 23 C 7.195388 9.406964 5.086194 2.591308 8.177637 24 C 6.371533 8.540722 4.249625 3.508699 7.355145 25 C 5.540758 7.735392 2.869324 4.831073 6.656971 26 C 4.018921 4.359119 4.422381 11.337178 4.646813 27 C 4.393861 4.471043 5.179459 11.505845 4.772196 28 C 5.475623 5.041776 6.528948 12.819870 5.614708 29 C 6.163508 5.491156 7.203623 13.909203 6.282634 30 C 5.902516 5.395389 6.684489 13.779787 6.186839 31 C 4.898124 4.848117 5.359243 12.559985 5.417568 32 H 2.100442 2.150342 6.362942 9.665811 1.081910 33 H 3.230035 2.148991 6.152941 12.278941 3.145963 34 H 3.254741 5.035507 1.910995 8.155411 4.394650 35 H 5.083295 6.119599 3.319830 10.940542 6.137393 36 H 6.915061 8.940280 3.349080 7.712785 8.216141 37 H 6.921163 9.126093 4.069413 5.634546 8.127364 38 H 8.105007 10.337165 5.832524 3.491299 9.148896 39 H 6.628937 8.685954 4.890195 3.491501 7.492195 40 H 5.128691 7.216795 2.523964 5.645186 6.221063 41 H 4.189190 4.547234 4.922317 10.698682 4.582913 42 H 7.110147 6.215515 8.277110 14.911271 7.106329 43 H 6.697315 6.062398 7.445917 14.692269 6.953094 44 H 3.258756 3.955245 4.076085 10.960416 4.115899 45 H 2.519951 4.186111 2.757683 9.203264 3.749217 46 H 5.640440 6.958986 2.989903 9.635657 6.667001 47 H 6.638693 7.914279 3.469882 10.542793 7.742019 48 H 6.081839 6.931284 4.178174 11.323463 6.980129 11 12 13 14 15 11 C 0.000000 12 C 2.520814 0.000000 13 C 3.377468 1.552314 0.000000 14 C 4.784890 2.541424 1.563931 0.000000 15 C 5.880775 3.914723 2.560748 1.533049 0.000000 16 C 5.446195 2.966937 2.520413 1.503285 2.478643 17 C 7.215629 4.788989 4.814853 3.912157 4.665501 18 C 6.673964 4.381710 4.265557 3.667488 4.342524 19 C 10.376569 8.956739 8.919227 8.914364 9.260481 20 C 7.389583 5.359364 5.276778 4.929732 5.475041 21 C 8.380161 6.402391 6.521779 6.141072 6.763997 22 C 9.259388 7.480351 7.587447 7.339049 7.880639 23 C 9.259097 7.668974 7.620435 7.537773 7.930885 24 C 8.372381 6.824802 6.589686 6.594671 6.871469 25 C 7.395562 5.627783 5.335043 5.233115 5.560833 26 C 3.293939 2.513723 1.523735 2.534633 2.996260 27 C 3.720316 3.582923 2.532592 3.618738 3.661117 28 C 4.379165 4.722381 3.806925 4.766236 4.654741 29 C 4.677217 5.080191 4.350913 5.122237 5.095885 30 C 4.338771 4.389884 3.848507 4.421707 4.638775 31 C 3.649088 3.105230 2.562298 3.125381 3.618291 32 H 3.130863 4.457374 5.213842 6.631224 7.632654 33 H 1.081205 2.855442 3.580752 4.855279 5.898060 34 H 4.393970 2.660343 1.922958 2.474670 3.068852 35 H 4.894343 2.734331 2.166691 1.093605 2.154247 36 H 8.137097 5.748652 5.874753 4.948368 5.663794 37 H 8.623768 6.557086 6.814204 6.306607 7.039766 38 H 10.097633 8.342168 8.549545 8.269929 8.858840 39 H 8.620798 7.281030 6.930900 7.071242 7.215115 40 H 6.845006 5.140526 4.618544 4.609819 4.790373 41 H 4.018489 3.825219 2.724117 3.857963 3.811056 42 H 5.509027 6.128085 5.434750 6.173107 6.060091 43 H 4.982414 5.070029 4.697932 5.097601 5.353086 44 H 2.719103 1.091281 2.188255 2.808592 4.220157 45 H 3.299969 1.091466 2.176669 2.733891 4.177259 46 H 6.066148 4.220131 2.782862 2.168219 1.092511 47 H 6.832285 4.707453 3.512061 2.170695 1.092975 48 H 5.860262 4.237757 2.828747 2.173554 1.092690 16 17 18 19 20 16 C 0.000000 17 C 2.430567 0.000000 18 C 2.227644 1.371072 0.000000 19 C 7.735840 6.607114 5.696241 0.000000 20 C 3.594776 2.534298 1.468725 4.227599 0.000000 21 C 4.718569 3.026376 2.500998 3.716090 1.402258 22 C 5.974866 4.403534 3.772046 2.451134 2.423332 23 C 6.323236 5.203139 4.267336 1.428913 2.798687 24 C 5.542222 4.941304 3.762375 2.451439 2.423577 25 C 4.159227 3.761412 2.485194 3.717044 1.401544 26 C 3.861627 6.242821 5.750969 10.283470 6.757405 27 C 4.869073 7.232059 6.547260 10.517467 7.363052 28 C 6.123438 8.524502 7.899910 11.852492 8.742815 29 C 6.574562 8.985369 8.547532 12.902202 9.541132 30 C 5.870203 8.216123 7.960245 12.721633 9.089344 31 C 4.529049 6.854853 6.608098 11.480948 7.761160 32 H 6.775095 7.962240 7.072637 8.913533 7.168390 33 H 5.719832 7.622726 7.216340 11.288398 8.080472 34 H 2.429956 4.177480 3.160918 7.093895 3.771645 35 H 2.118576 4.262128 4.330119 9.796627 5.699037 36 H 3.489312 1.080605 2.215146 6.603433 2.939182 37 H 4.823784 2.738808 2.727455 4.581905 2.162321 38 H 6.862193 5.067025 4.646150 2.673498 3.406790 39 H 6.185012 5.880497 4.632080 2.674423 3.407063 40 H 3.782032 4.032315 2.686033 4.591458 2.151637 41 H 4.885545 7.127898 6.267617 9.753281 6.896999 42 H 7.638898 10.052080 9.624136 13.920209 10.611707 43 H 6.516209 8.778068 8.663128 13.615994 9.866766 44 H 3.375721 5.136954 5.001014 9.868511 6.119554 45 H 2.557261 3.929989 3.534622 8.114124 4.474568 46 H 2.764555 4.789438 4.183828 8.572035 5.081351 47 H 2.687493 4.473110 4.390387 9.432827 5.578291 48 H 3.433758 5.700016 5.399065 10.238834 6.522922 21 22 23 24 25 21 C 0.000000 22 C 1.384666 0.000000 23 C 2.410263 1.401854 0.000000 24 C 2.789098 2.426979 1.400909 0.000000 25 C 2.414564 2.789011 2.410263 1.385702 0.000000 26 C 8.029623 9.070287 9.024088 7.916503 6.706573 27 C 8.694882 9.602362 9.356532 8.135174 7.050766 28 C 10.077705 10.985507 10.715613 9.472596 8.412539 29 C 10.839267 11.846513 11.703016 10.514989 9.373879 30 C 10.321660 11.428577 11.447919 10.354796 9.125065 31 C 8.967879 10.098519 10.179074 9.138243 7.876909 32 H 7.948247 8.396689 8.121502 7.352986 6.845522 33 H 9.097936 10.062433 10.120321 9.217080 8.159788 34 H 5.102296 5.995942 5.841084 4.724115 3.531448 35 H 6.798799 8.068292 8.397071 7.541512 6.167143 36 H 2.930195 4.249995 5.271740 5.285254 4.288917 37 H 1.085076 2.132971 3.388636 3.873947 3.402825 38 H 2.146926 1.084611 2.158492 3.409236 3.873594 39 H 3.873815 3.409512 2.157738 1.084726 2.148039 40 H 3.396477 3.873241 3.393839 2.142697 1.084257 41 H 8.246925 9.039951 8.662749 7.389017 6.405609 42 H 11.916724 12.913032 12.740791 11.532241 10.412962 43 H 11.052409 12.211388 12.313812 11.266777 10.004576 44 H 7.083328 8.240086 8.551376 7.775581 6.540844 45 H 5.415371 6.512954 6.808180 6.089003 4.901203 46 H 6.436601 7.424795 7.305218 6.150110 4.919139 47 H 6.773530 7.931057 8.088179 7.125743 5.813134 48 H 7.826923 8.930509 8.931755 7.820846 6.538300 26 27 28 29 30 26 C 0.000000 27 C 1.395046 0.000000 28 C 2.408587 1.386057 0.000000 29 C 2.827300 2.429335 1.385620 0.000000 30 C 2.444303 2.786229 2.381955 1.390863 0.000000 31 C 1.396102 2.380337 2.723208 2.395708 1.384943 32 H 5.617199 5.603730 6.418502 7.176517 7.187244 33 H 3.138398 3.663225 4.068976 4.055196 3.575667 34 H 3.195110 3.610769 4.995427 5.877326 5.633694 35 H 2.760474 4.037379 4.994710 5.052183 4.100131 36 H 7.297414 8.308537 9.595752 10.026075 9.212282 37 H 8.333021 9.139490 10.509097 11.156829 10.514725 38 H 10.048749 10.626527 12.011772 12.843151 12.378928 39 H 8.139507 8.173284 9.456631 10.591582 10.573325 40 H 5.887638 6.114859 7.454205 8.464979 8.308532 41 H 2.146827 1.082815 2.148099 3.404960 3.868960 42 H 3.911227 3.405820 2.148144 1.084123 2.164188 43 H 3.411635 3.870127 3.379815 2.164169 1.084427 44 H 2.740851 3.991737 4.929686 4.984541 4.047925 45 H 3.459718 4.486769 5.711127 6.134125 5.429520 46 H 3.321791 3.650320 4.732467 5.439896 5.224462 47 H 4.005793 4.723111 5.636527 5.960113 5.408133 48 H 2.665275 3.188036 3.925493 4.236227 3.850851 31 32 33 34 35 31 C 0.000000 32 H 6.456219 0.000000 33 H 3.078328 4.162161 0.000000 34 H 4.433266 5.027042 4.967981 0.000000 35 H 2.829348 7.117543 4.759132 3.478143 0.000000 36 H 7.853157 8.770893 8.548752 5.220123 5.205599 37 H 9.137728 8.408759 9.275659 5.631593 6.811316 38 H 11.032899 9.154787 10.904074 7.020032 8.936686 39 H 9.434006 7.400732 9.491350 5.012141 8.080187 40 H 7.119802 6.476334 7.571023 2.745697 5.626652 41 H 3.368864 5.270869 4.230815 3.171171 4.517407 42 H 3.389608 7.955331 4.822158 6.931491 6.059145 43 H 2.135734 7.973723 4.077334 6.554833 4.573159 44 H 2.802709 5.153480 2.677839 3.640831 2.553706 45 H 4.102601 4.598819 3.787333 2.552736 3.025789 46 H 4.249406 7.412025 6.238445 2.646171 3.062237 47 H 4.430076 8.592136 6.816261 3.877401 2.514061 48 H 3.068815 7.875444 5.718159 3.743735 2.474836 36 37 38 39 40 36 H 0.000000 37 H 2.310187 0.000000 38 H 4.710160 2.457380 0.000000 39 H 6.299259 4.958635 4.304672 0.000000 40 H 4.760901 4.299502 4.957836 2.472754 0.000000 41 H 8.205133 8.802584 10.086092 7.325113 5.424149 42 H 11.088811 12.240007 13.914927 11.567475 9.483870 43 H 9.725062 11.162128 13.130319 11.537599 9.229975 44 H 6.029651 7.096199 9.048039 8.290334 6.099293 45 H 4.837226 5.520814 7.332602 6.658971 4.589402 46 H 5.799461 6.870495 8.449578 6.378566 4.041284 47 H 5.361806 6.956647 8.859420 7.546508 5.158023 48 H 6.695313 8.104913 9.919361 8.087677 5.701650 41 42 43 44 45 41 H 0.000000 42 H 4.290382 0.000000 43 H 4.952934 2.522187 0.000000 44 H 4.478785 5.984456 4.525270 0.000000 45 H 4.563323 7.192978 6.080385 1.772767 0.000000 46 H 3.487159 6.395224 6.060818 4.760911 4.404917 47 H 4.889255 6.874365 5.989706 4.902865 4.824205 48 H 3.549026 5.133127 4.549326 4.411623 4.737968 46 47 48 46 H 0.000000 47 H 1.775555 0.000000 48 H 1.774882 1.771205 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303983 0.0723979 0.0655958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6729281919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.022686 0.005721 -0.005547 Rot= 1.000000 -0.000160 -0.000193 0.000573 Ang= -0.07 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3459. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3459. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2774 383. Error on total polarization charges = 0.01029 SCF Done: E(RPBE1PBE) = -1793.75085018 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000106154 0.000137386 0.000117872 2 9 -0.000063626 -0.000028327 -0.000044642 3 9 -0.000006438 0.000000990 0.000022914 4 8 -0.000184779 -0.000262436 0.000384590 5 7 0.000247663 0.000155638 0.000118259 6 7 0.000006782 -0.000241240 0.000159589 7 7 -0.000053510 0.000164772 -0.000126475 8 7 0.000065978 0.000006606 -0.000168994 9 7 0.000027434 -0.000059594 0.000101746 10 6 -0.000328387 -0.000092405 -0.000111176 11 6 0.000229506 0.000069741 -0.000082659 12 6 -0.000052208 0.000001789 0.000109271 13 6 -0.000039420 -0.000001251 0.000171172 14 6 -0.000150586 0.000060741 -0.000001405 15 6 0.000095758 0.000081588 -0.000014064 16 6 0.000466523 -0.000160914 -0.000054310 17 6 -0.000077667 -0.000144004 0.000026372 18 6 -0.000062400 0.000189321 -0.000036649 19 6 -0.000041714 0.000101704 -0.000214656 20 6 -0.000106329 0.000042247 0.000060918 21 6 -0.000018392 -0.000005751 0.000126280 22 6 -0.000110897 0.000036801 0.000067663 23 6 0.000012751 -0.000036250 0.000059711 24 6 0.000058442 -0.000019125 -0.000098709 25 6 0.000181616 -0.000080780 -0.000043277 26 6 0.000077060 -0.000016020 0.000081106 27 6 -0.000050677 -0.000030645 -0.000016332 28 6 0.000086693 -0.000061326 -0.000025248 29 6 -0.000094891 0.000070254 0.000044412 30 6 0.000019050 0.000015961 -0.000059566 31 6 0.000008167 -0.000166284 0.000008831 32 1 -0.000034420 -0.000009239 -0.000005143 33 1 0.000038712 0.000038196 0.000048874 34 1 -0.000105886 0.000314063 -0.000547486 35 1 -0.000016423 -0.000051970 -0.000051365 36 1 0.000003505 -0.000003452 0.000029592 37 1 0.000014765 -0.000014067 0.000012369 38 1 -0.000038249 0.000015501 0.000006178 39 1 0.000012288 -0.000005690 -0.000034832 40 1 0.000002336 0.000019362 0.000000882 41 1 0.000025863 -0.000012174 -0.000005828 42 1 0.000003249 0.000000701 -0.000012650 43 1 0.000002957 -0.000001793 0.000011756 44 1 0.000033379 -0.000052970 0.000067030 45 1 -0.000001425 -0.000014303 -0.000057106 46 1 -0.000005718 -0.000013534 0.000015187 47 1 0.000024388 0.000045478 0.000009675 48 1 0.000005328 0.000016705 -0.000049677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547486 RMS 0.000113864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600523 RMS 0.000088855 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= -4.51D-06 DEPred=-1.21D-05 R= 3.74D-01 Trust test= 3.74D-01 RLast= 3.83D-02 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00260 0.00315 0.00366 0.00712 0.00821 Eigenvalues --- 0.00925 0.01166 0.01300 0.01561 0.01627 Eigenvalues --- 0.01799 0.01809 0.02036 0.02072 0.02079 Eigenvalues --- 0.02136 0.02146 0.02150 0.02183 0.02183 Eigenvalues --- 0.02192 0.02206 0.02213 0.02218 0.02224 Eigenvalues --- 0.02237 0.02246 0.02253 0.02262 0.02268 Eigenvalues --- 0.02279 0.02403 0.02489 0.02513 0.02899 Eigenvalues --- 0.03127 0.04483 0.04513 0.05004 0.05409 Eigenvalues --- 0.05547 0.05621 0.05876 0.05934 0.06152 Eigenvalues --- 0.06937 0.08049 0.08568 0.09588 0.12726 Eigenvalues --- 0.15549 0.15677 0.15910 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16021 0.16143 0.16925 0.18298 Eigenvalues --- 0.18943 0.19297 0.20685 0.21857 0.22034 Eigenvalues --- 0.22336 0.22855 0.23216 0.23358 0.23640 Eigenvalues --- 0.23929 0.24545 0.24591 0.24950 0.24989 Eigenvalues --- 0.25007 0.25085 0.25171 0.25545 0.25888 Eigenvalues --- 0.27384 0.27700 0.29252 0.30221 0.30637 Eigenvalues --- 0.31080 0.32645 0.33601 0.34341 0.34456 Eigenvalues --- 0.34527 0.34585 0.34663 0.34777 0.35323 Eigenvalues --- 0.35418 0.35450 0.35452 0.35481 0.35495 Eigenvalues --- 0.35662 0.35827 0.35869 0.35960 0.36145 Eigenvalues --- 0.38689 0.39636 0.40953 0.41715 0.42441 Eigenvalues --- 0.42981 0.43131 0.45497 0.45925 0.46474 Eigenvalues --- 0.46809 0.46860 0.47017 0.47490 0.47721 Eigenvalues --- 0.47929 0.48109 0.49410 0.50812 0.52318 Eigenvalues --- 0.53234 0.54395 0.55434 0.57639 0.59600 Eigenvalues --- 0.63359 0.64406 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.00568143D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66356 0.93373 -0.81509 -0.84543 0.39481 RFO-DIIS coefs: 0.93438 -0.05530 -0.13511 -0.06129 -0.01427 Iteration 1 RMS(Cart)= 0.00699547 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27737 0.00019 0.00005 0.00045 0.00050 3.27787 R2 3.23734 -0.00001 0.00010 -0.00011 -0.00001 3.23733 R3 2.55634 0.00002 0.00002 -0.00002 -0.00000 2.55634 R4 2.53776 -0.00002 -0.00002 -0.00002 -0.00003 2.53773 R5 2.65054 -0.00030 0.00032 -0.00062 -0.00031 2.65023 R6 1.84776 -0.00060 -0.00004 -0.00056 -0.00060 1.84716 R7 2.54837 -0.00011 -0.00021 0.00020 -0.00001 2.54836 R8 2.54071 0.00018 0.00015 -0.00001 0.00014 2.54085 R9 2.72990 0.00013 -0.00012 0.00029 0.00017 2.73007 R10 2.49610 -0.00006 -0.00006 -0.00001 -0.00007 2.49603 R11 2.56454 0.00008 -0.00002 0.00010 0.00008 2.56462 R12 2.49729 -0.00021 -0.00033 0.00020 -0.00013 2.49716 R13 2.46510 -0.00010 -0.00020 0.00004 -0.00016 2.46494 R14 2.60292 0.00008 -0.00016 0.00031 0.00015 2.60307 R15 2.19661 0.00011 -0.00004 0.00009 0.00004 2.19665 R16 2.04451 -0.00003 -0.00010 0.00007 -0.00003 2.04448 R17 2.04318 -0.00004 0.00002 -0.00008 -0.00006 2.04312 R18 2.93345 0.00009 -0.00022 0.00038 0.00016 2.93361 R19 2.06222 -0.00007 0.00007 -0.00015 -0.00007 2.06215 R20 2.06257 -0.00005 0.00011 -0.00023 -0.00011 2.06246 R21 2.95540 -0.00031 -0.00055 0.00022 -0.00033 2.95507 R22 2.87944 -0.00007 -0.00016 0.00002 -0.00014 2.87930 R23 2.89704 -0.00008 0.00007 -0.00020 -0.00013 2.89691 R24 2.84080 -0.00007 -0.00065 0.00073 0.00008 2.84087 R25 2.06661 -0.00001 0.00016 -0.00023 -0.00007 2.06655 R26 2.06455 0.00001 -0.00003 0.00004 0.00001 2.06455 R27 2.06542 -0.00004 0.00012 -0.00020 -0.00008 2.06535 R28 2.06488 0.00005 -0.00010 0.00019 0.00009 2.06498 R29 2.59095 0.00002 0.00009 -0.00011 -0.00002 2.59093 R30 2.04205 0.00002 -0.00007 0.00012 0.00004 2.04209 R31 2.77549 0.00003 0.00004 -0.00001 0.00003 2.77551 R32 2.70025 -0.00010 0.00018 -0.00032 -0.00014 2.70011 R33 2.64988 0.00010 -0.00022 0.00036 0.00014 2.65002 R34 2.64853 0.00018 -0.00031 0.00057 0.00026 2.64880 R35 2.61664 -0.00006 0.00017 -0.00027 -0.00010 2.61654 R36 2.05050 -0.00001 0.00002 -0.00004 -0.00002 2.05048 R37 2.64912 0.00015 -0.00030 0.00051 0.00021 2.64933 R38 2.04962 0.00001 -0.00004 0.00007 0.00003 2.04965 R39 2.64733 0.00009 -0.00016 0.00029 0.00013 2.64746 R40 2.61860 -0.00007 0.00016 -0.00028 -0.00012 2.61848 R41 2.04984 0.00003 -0.00008 0.00013 0.00005 2.04989 R42 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R43 2.63626 0.00003 -0.00005 0.00009 0.00004 2.63630 R44 2.63825 -0.00002 -0.00002 -0.00002 -0.00004 2.63821 R45 2.61927 0.00000 -0.00011 0.00012 0.00002 2.61928 R46 2.04622 0.00002 -0.00001 0.00005 0.00003 2.04626 R47 2.61844 0.00007 -0.00006 0.00016 0.00010 2.61854 R48 2.62835 -0.00005 0.00003 -0.00010 -0.00007 2.62828 R49 2.04869 0.00001 -0.00003 0.00005 0.00002 2.04872 R50 2.61716 0.00002 0.00003 0.00000 0.00003 2.61720 R51 2.04927 -0.00001 0.00000 -0.00001 -0.00001 2.04926 A1 1.56491 -0.00001 -0.00051 0.00057 0.00005 1.56496 A2 1.85701 -0.00039 0.00159 -0.00285 -0.00126 1.85575 A3 1.91363 0.00012 0.00047 -0.00028 0.00018 1.91381 A4 2.11243 -0.00027 -0.00063 -0.00009 -0.00072 2.11170 A5 2.25659 0.00015 0.00014 0.00036 0.00050 2.25709 A6 1.78843 -0.00023 -0.00099 0.00063 -0.00036 1.78807 A7 1.78506 -0.00016 -0.00075 0.00051 -0.00024 1.78481 A8 1.95997 -0.00009 -0.00013 0.00003 -0.00010 1.95987 A9 2.00947 0.00026 0.00111 -0.00071 0.00041 2.00987 A10 2.12190 -0.00014 -0.00053 0.00030 -0.00023 2.12167 A11 2.15180 -0.00012 -0.00057 0.00039 -0.00018 2.15162 A12 1.92819 0.00001 0.00016 -0.00015 0.00001 1.92820 A13 2.14581 0.00004 0.00021 -0.00014 0.00007 2.14589 A14 2.20914 -0.00004 -0.00037 0.00027 -0.00010 2.20904 A15 1.96609 0.00004 0.00032 -0.00031 0.00002 1.96611 A16 1.89843 0.00003 0.00000 0.00074 0.00074 1.89918 A17 1.85921 -0.00003 -0.00060 0.00010 -0.00050 1.85871 A18 1.92902 0.00004 0.00016 0.00026 0.00043 1.92945 A19 1.91294 -0.00008 -0.00021 -0.00033 -0.00054 1.91241 A20 1.89573 -0.00001 0.00030 -0.00049 -0.00019 1.89555 A21 1.91703 -0.00003 -0.00054 0.00053 -0.00001 1.91702 A22 1.92786 -0.00010 -0.00024 -0.00069 -0.00093 1.92693 A23 1.87262 -0.00002 0.00062 -0.00110 -0.00049 1.87214 A24 1.90732 0.00002 -0.00027 0.00056 0.00029 1.90760 A25 1.91298 0.00020 0.00053 0.00042 0.00095 1.91393 A26 1.92582 -0.00006 -0.00007 0.00027 0.00019 1.92601 A27 1.94691 -0.00006 0.00043 -0.00103 -0.00060 1.94631 A28 1.92860 -0.00028 -0.00138 0.00064 -0.00074 1.92785 A29 1.88362 0.00014 0.00032 0.00033 0.00064 1.88426 A30 1.90998 0.00021 -0.00026 0.00063 0.00038 1.91036 A31 1.90333 -0.00007 0.00050 -0.00054 -0.00004 1.90329 A32 1.89023 0.00007 0.00044 -0.00004 0.00040 1.89063 A33 1.92357 0.00001 0.00016 -0.00019 -0.00003 1.92355 A34 1.92651 -0.00004 0.00010 -0.00027 -0.00017 1.92635 A35 1.93077 0.00001 -0.00014 0.00023 0.00009 1.93085 A36 1.89662 0.00001 -0.00006 0.00008 0.00002 1.89664 A37 1.89592 0.00000 -0.00006 0.00013 0.00007 1.89599 A38 1.88958 0.00002 -0.00000 0.00002 0.00001 1.88959 A39 1.98250 0.00004 0.00049 -0.00055 -0.00006 1.98244 A40 2.14412 -0.00003 -0.00010 -0.00026 -0.00037 2.14375 A41 2.15620 -0.00002 -0.00035 0.00084 0.00049 2.15668 A42 1.92759 -0.00006 0.00041 -0.00057 -0.00016 1.92743 A43 2.10619 0.00005 -0.00014 0.00038 0.00024 2.10643 A44 2.24911 0.00002 -0.00027 0.00024 -0.00003 2.24908 A45 1.98973 0.00012 -0.00025 0.00050 0.00025 1.98998 A46 2.08860 -0.00005 0.00007 -0.00020 -0.00012 2.08848 A47 2.20477 -0.00006 0.00018 -0.00032 -0.00014 2.20463 A48 2.11469 0.00004 0.00017 -0.00011 0.00005 2.11475 A49 2.09334 -0.00008 0.00005 -0.00022 -0.00018 2.09316 A50 2.07515 0.00004 -0.00021 0.00034 0.00013 2.07528 A51 2.10850 -0.00003 0.00013 -0.00022 -0.00009 2.10842 A52 2.09833 0.00004 -0.00020 0.00034 0.00014 2.09847 A53 2.07620 -0.00000 0.00007 -0.00012 -0.00005 2.07615 A54 2.09017 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0.00003 -0.00000 2.06992 A73 2.07623 0.00003 -0.00005 0.00012 0.00007 2.07630 A74 2.13703 -0.00003 0.00008 -0.00014 -0.00006 2.13696 A75 2.06235 0.00001 -0.00005 0.00008 0.00003 2.06238 A76 2.10097 -0.00001 0.00001 -0.00005 -0.00004 2.10093 A77 2.11986 -0.00000 0.00003 -0.00002 0.00001 2.11988 A78 2.08262 0.00000 0.00003 -0.00003 -0.00001 2.08261 A79 2.11940 0.00001 0.00003 0.00002 0.00005 2.11945 A80 2.08116 -0.00001 -0.00005 0.00001 -0.00004 2.08112 A81 2.08276 0.00005 0.00005 0.00003 0.00008 2.08284 A82 2.05327 -0.00006 0.00004 -0.00015 -0.00011 2.05316 A83 2.14716 0.00001 -0.00009 0.00012 0.00003 2.14719 A84 3.14261 -0.00012 -0.00064 -0.00068 -0.00131 3.14130 A85 3.14133 0.00005 0.00074 0.00062 0.00137 3.14270 D1 0.00192 -0.00005 -0.00129 -0.00072 -0.00200 -0.00008 D2 3.11537 0.00001 -0.00009 0.00044 0.00035 3.11572 D3 0.00531 0.00007 0.00071 0.00169 0.00240 0.00771 D4 -3.11237 0.00001 0.00039 0.00010 0.00049 -3.11188 D5 1.27496 -0.00005 -0.00167 0.00144 -0.00023 1.27473 D6 -0.83015 0.00001 -0.00083 0.00084 0.00001 -0.83014 D7 -2.93000 0.00016 -0.00098 0.00159 0.00061 -2.92939 D8 0.00210 0.00002 0.00045 0.00005 0.00050 0.00260 D9 3.11143 0.00001 -0.00035 -0.00028 -0.00063 3.11080 D10 -0.00283 -0.00003 0.00025 -0.00096 -0.00071 -0.00354 D11 -3.13504 0.00002 -0.00003 0.00042 0.00039 -3.13466 D12 -3.10871 -0.00002 0.00115 -0.00057 0.00058 -3.10813 D13 0.04227 0.00003 0.00087 0.00080 0.00167 0.04394 D14 -1.56572 0.00010 -0.00049 0.00085 0.00036 -1.56535 D15 2.57258 -0.00001 -0.00092 0.00019 -0.00073 2.57185 D16 0.53215 0.00000 -0.00096 0.00034 -0.00062 0.53154 D17 1.53662 0.00009 -0.00146 0.00043 -0.00103 1.53559 D18 -0.60827 -0.00001 -0.00189 -0.00023 -0.00212 -0.61039 D19 -2.64870 -0.00001 -0.00192 -0.00009 -0.00201 -2.65071 D20 -0.00077 0.00000 -0.00102 0.00087 -0.00015 -0.00092 D21 3.13341 -0.00001 0.00030 -0.00062 -0.00032 3.13309 D22 -0.00085 -0.00002 0.00117 -0.00142 -0.00025 -0.00111 D23 -3.13489 -0.00000 -0.00018 0.00010 -0.00008 -3.13497 D24 0.00217 0.00003 -0.00081 0.00137 0.00056 0.00273 D25 3.13396 -0.00002 -0.00051 -0.00007 -0.00058 3.13338 D26 -0.00864 0.00002 0.00149 -0.00048 0.00102 -0.00763 D27 -3.12187 -0.00005 0.00028 -0.00162 -0.00134 -3.12321 D28 0.01301 0.00004 -0.00094 0.00185 0.00091 0.01391 D29 3.14152 0.00001 -0.00073 0.00067 -0.00006 3.14146 D30 0.92909 -0.00001 -0.00360 -0.00138 -0.00498 0.92411 D31 3.04658 -0.00014 -0.00441 -0.00155 -0.00596 3.04062 D32 -1.12418 -0.00008 -0.00434 -0.00060 -0.00494 -1.12912 D33 3.05677 0.00009 -0.00325 -0.00045 -0.00370 3.05307 D34 -1.10893 -0.00005 -0.00406 -0.00061 -0.00467 -1.11360 D35 1.00350 0.00001 -0.00399 0.00033 -0.00366 0.99984 D36 -1.13755 0.00006 -0.00291 -0.00110 -0.00401 -1.14156 D37 0.97993 -0.00008 -0.00371 -0.00127 -0.00498 0.97495 D38 3.09236 -0.00002 -0.00365 -0.00032 -0.00397 3.08840 D39 -1.05415 -0.00003 -0.00112 0.00046 -0.00066 -1.05482 D40 1.07473 0.00001 -0.00213 0.00101 -0.00111 1.07362 D41 3.13856 0.00001 -0.00219 0.00153 -0.00067 3.13789 D42 3.11813 0.00006 -0.00013 -0.00012 -0.00025 3.11788 D43 -1.03618 0.00010 -0.00113 0.00043 -0.00070 -1.03687 D44 1.02765 0.00010 -0.00119 0.00094 -0.00025 1.02740 D45 1.01352 -0.00016 -0.00056 -0.00117 -0.00173 1.01179 D46 -3.14078 -0.00012 -0.00156 -0.00061 -0.00218 3.14023 D47 -1.07696 -0.00012 -0.00163 -0.00010 -0.00173 -1.07869 D48 -0.00869 -0.00012 -0.00366 -0.00001 -0.00367 -0.01236 D49 -3.13302 -0.00018 -0.00345 -0.00167 -0.00512 -3.13813 D50 2.07213 -0.00006 -0.00365 0.00022 -0.00344 2.06869 D51 -1.05220 -0.00012 -0.00345 -0.00144 -0.00489 -1.05708 D52 -2.10984 0.00005 -0.00370 0.00135 -0.00235 -2.11220 D53 1.04901 -0.00001 -0.00350 -0.00030 -0.00380 1.04521 D54 1.00549 -0.00010 -0.00103 0.00157 0.00054 1.00603 D55 3.10065 -0.00011 -0.00094 0.00139 0.00045 3.10109 D56 -1.09153 -0.00011 -0.00097 0.00139 0.00041 -1.09112 D57 -1.13410 0.00015 0.00061 0.00101 0.00162 -1.13248 D58 0.96105 0.00014 0.00070 0.00083 0.00153 0.96258 D59 3.05207 0.00014 0.00067 0.00082 0.00150 3.05356 D60 3.08430 -0.00001 -0.00006 0.00100 0.00094 3.08524 D61 -1.10374 -0.00002 0.00003 0.00082 0.00085 -1.10289 D62 0.98727 -0.00002 0.00000 0.00081 0.00081 0.98809 D63 2.37182 0.00002 0.00151 -0.00173 -0.00022 2.37160 D64 -0.80072 0.00009 0.00284 -0.00048 0.00235 -0.79837 D65 -1.76090 -0.00010 0.00095 -0.00217 -0.00122 -1.76211 D66 1.34975 -0.00003 0.00228 -0.00092 0.00136 1.35111 D67 0.31204 -0.00003 0.00166 -0.00247 -0.00081 0.31122 D68 -2.86051 0.00004 0.00298 -0.00122 0.00176 -2.85874 D69 -0.01131 -0.00008 -0.00004 -0.00235 -0.00239 -0.01370 D70 -3.13880 -0.00005 -0.00027 -0.00108 -0.00135 -3.14015 D71 3.10386 -0.00001 0.00031 -0.00059 -0.00028 3.10359 D72 -0.02362 0.00002 0.00008 0.00068 0.00076 -0.02286 D73 2.86636 0.00004 -0.00021 0.00158 0.00138 2.86774 D74 -0.27627 0.00004 -0.00018 0.00152 0.00134 -0.27493 D75 -0.29006 0.00001 0.00003 0.00025 0.00029 -0.28977 D76 2.85050 0.00001 0.00006 0.00019 0.00025 2.85075 D77 3.13063 -0.00001 -0.00002 -0.00015 -0.00017 3.13046 D78 -0.02982 0.00000 -0.00019 0.00016 -0.00003 -0.02985 D79 -0.00993 -0.00000 -0.00005 -0.00009 -0.00014 -0.01007 D80 3.11280 0.00000 -0.00021 0.00022 0.00001 3.11280 D81 -3.13379 0.00000 0.00008 0.00008 0.00015 -3.13363 D82 -0.00098 0.00001 0.00025 0.00002 0.00026 -0.00071 D83 0.00679 0.00000 0.00010 0.00002 0.00012 0.00691 D84 3.13960 0.00001 0.00027 -0.00005 0.00023 3.13983 D85 0.00628 0.00000 -0.00003 0.00010 0.00007 0.00635 D86 3.13838 0.00000 -0.00014 0.00023 0.00009 3.13847 D87 -3.11668 -0.00000 0.00014 -0.00021 -0.00007 -3.11676 D88 0.01541 -0.00000 0.00003 -0.00008 -0.00005 0.01536 D89 3.13863 -0.00000 -0.00012 0.00016 0.00005 3.13868 D90 0.00061 -0.00000 0.00005 -0.00004 0.00001 0.00063 D91 0.00650 -0.00000 -0.00000 0.00003 0.00003 0.00653 D92 -3.13152 -0.00000 0.00016 -0.00017 -0.00001 -3.13152 D93 3.14147 -0.00000 0.00017 -0.00024 -0.00007 3.14140 D94 0.00356 -0.00000 -0.00001 -0.00004 -0.00005 0.00351 D95 -0.00370 -0.00000 0.00001 -0.00004 -0.00003 -0.00374 D96 3.14157 -0.00000 -0.00018 0.00016 -0.00002 3.14155 D97 -0.00006 -0.00000 -0.00008 0.00005 -0.00003 -0.00010 D98 -3.13283 -0.00001 -0.00025 0.00011 -0.00014 -3.13297 D99 3.13783 -0.00000 0.00010 -0.00015 -0.00005 3.13778 D100 0.00506 -0.00001 -0.00007 -0.00009 -0.00016 0.00491 D101 -3.12588 -0.00001 0.00021 -0.00063 -0.00042 -3.12630 D102 0.01571 -0.00003 -0.00013 -0.00052 -0.00065 0.01505 D103 -0.00061 0.00005 0.00002 0.00093 0.00095 0.00034 D104 3.14097 0.00003 -0.00032 0.00104 0.00072 -3.14149 D105 -0.01289 -0.00001 -0.00091 0.00151 0.00059 -0.01230 D106 3.12601 0.00001 0.00002 0.00029 0.00031 3.12633 D107 -3.13775 -0.00007 -0.00072 -0.00010 -0.00081 -3.13856 D108 0.00116 -0.00005 0.00022 -0.00131 -0.00109 0.00006 D109 3.14114 -0.00002 0.00001 -0.00034 -0.00034 3.14081 D110 -0.00027 -0.00001 -0.00027 0.00006 -0.00021 -0.00048 D111 -0.00044 -0.00000 0.00035 -0.00045 -0.00010 -0.00054 D112 3.14134 0.00000 0.00007 -0.00005 0.00003 3.14136 D113 -3.14077 -0.00002 0.00000 -0.00033 -0.00033 -3.14110 D114 0.00044 0.00001 -0.00013 0.00021 0.00008 0.00052 D115 0.00064 -0.00002 0.00028 -0.00074 -0.00046 0.00018 D116 -3.14134 0.00000 0.00015 -0.00020 -0.00005 -3.14139 D117 -0.00011 0.00002 -0.00005 0.00039 0.00034 0.00023 D118 -3.14110 0.00003 0.00005 0.00037 0.00042 -3.14068 D119 -3.14132 -0.00000 0.00009 -0.00017 -0.00007 -3.14139 D120 0.00088 0.00001 0.00018 -0.00018 0.00000 0.00088 D121 3.13814 0.00004 0.00071 -0.00054 0.00017 3.13832 D122 -0.00080 0.00001 -0.00021 0.00066 0.00045 -0.00036 D123 -0.00404 0.00003 0.00062 -0.00052 0.00010 -0.00394 D124 3.14020 0.00001 -0.00030 0.00067 0.00037 3.14057 Item Value Threshold Converged? Maximum Force 0.000601 0.000002 NO RMS Force 0.000089 0.000001 NO Maximum Displacement 0.036052 0.000006 NO RMS Displacement 0.006997 0.000004 NO Predicted change in Energy=-4.821016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968672 7.963271 6.690189 2 9 0 -1.996182 10.817267 2.801727 3 9 0 2.383474 9.363031 -0.038227 4 8 0 1.079515 8.424471 4.476418 5 7 0 1.114858 11.198751 5.093617 6 7 0 2.121217 10.925535 5.948686 7 7 0 2.701035 12.611071 4.558265 8 7 0 -0.489924 7.383216 6.489943 9 7 0 3.769603 4.227006 11.974138 10 6 0 3.045757 11.797236 5.588148 11 6 0 1.477661 12.200596 4.273547 12 6 0 -0.109488 10.432210 5.116470 13 6 0 -0.056408 9.192892 4.183077 14 6 0 -1.354642 8.343206 4.377919 15 6 0 -1.370555 7.120734 3.453073 16 6 0 -1.477727 7.891859 5.806598 17 6 0 -2.187417 7.264618 8.045293 18 6 0 -0.865844 7.028603 7.766814 19 6 0 2.984047 4.704585 11.262775 20 6 0 0.123152 6.438157 8.678107 21 6 0 -0.114450 6.364975 10.058224 22 6 0 0.817498 5.794913 10.908906 23 6 0 2.017646 5.290561 10.388545 24 6 0 2.270466 5.365232 9.012593 25 6 0 1.328765 5.934575 8.170546 26 6 0 0.066936 9.647404 2.734027 27 6 0 1.182776 9.290437 1.976604 28 6 0 1.297117 9.722572 0.664596 29 6 0 0.333703 10.509981 0.054752 30 6 0 -0.784308 10.873105 0.798118 31 6 0 -0.896835 10.440906 2.109094 32 1 0 4.001262 11.850610 6.092778 33 1 0 0.827665 12.596708 3.505737 34 1 0 0.898595 7.980750 5.328378 35 1 0 -2.212505 8.979518 4.143242 36 1 0 -2.738473 7.050534 8.949871 37 1 0 -1.028580 6.772244 10.477593 38 1 0 0.626533 5.745215 11.975431 39 1 0 3.199315 4.974808 8.610723 40 1 0 1.519225 5.985972 7.104386 41 1 0 1.955516 8.675628 2.420913 42 1 0 0.457210 10.829047 -0.973981 43 1 0 -1.570816 11.487132 0.373447 44 1 0 -0.938746 11.085178 4.839396 45 1 0 -0.252219 10.106865 6.148434 46 1 0 -0.489389 6.500273 3.632414 47 1 0 -2.264831 6.518856 3.633401 48 1 0 -1.371895 7.430699 2.405219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920485 0.000000 3 F 8.710706 5.418628 0.000000 4 O 4.636950 4.241460 4.791997 0.000000 5 N 5.449092 3.882894 5.595988 2.842326 0.000000 6 N 5.935640 5.183441 6.193007 3.083511 1.348536 7 N 7.634968 5.326069 5.637228 4.490395 2.190253 8 N 2.553577 5.259702 7.402236 2.757105 4.368451 9 N 9.342598 12.681047 13.137619 9.003948 10.148619 10 C 7.217142 5.843427 6.166042 4.059260 2.081133 11 C 6.600376 4.018388 5.240579 3.802473 1.344557 12 C 4.092333 3.010967 5.824853 2.419589 1.444691 13 C 4.034707 2.882611 4.878666 1.402442 2.494879 14 C 2.845355 3.002821 5.875023 2.437504 3.842498 15 C 3.707124 3.805262 5.595517 2.958008 5.049643 16 C 1.734575 4.225643 7.157877 2.931303 4.262085 17 C 1.713120 6.336630 9.520488 4.975436 5.924087 18 C 2.540593 6.346947 8.770763 4.069345 5.334725 19 C 8.183058 11.565332 12.238238 7.969908 9.150223 20 C 3.979593 7.628894 9.467757 4.744919 6.041134 21 C 4.695188 8.718978 10.824338 6.068247 7.037323 22 C 6.069137 9.943198 11.619960 6.954144 7.944021 23 C 6.759037 10.208581 11.199841 6.756828 7.984861 24 C 6.292212 9.300744 9.895075 5.599481 7.122060 25 C 4.977452 7.982492 8.958275 4.461870 6.101213 26 C 5.263311 2.372682 3.623895 2.357289 3.012057 27 C 6.419796 3.621852 2.346591 2.647571 3.655414 28 C 7.589458 4.075721 1.342908 4.032667 4.672104 29 C 7.837120 3.615061 2.350681 4.945374 5.145365 30 C 6.924961 2.342265 3.607581 4.795784 4.707886 31 C 5.605142 1.352757 4.066108 3.684589 3.678127 32 H 8.003018 6.918682 6.811352 4.784104 3.123231 33 H 6.783926 3.411181 5.043500 4.291062 2.134977 34 H 4.100072 4.775933 5.737249 0.977474 3.233793 35 H 2.844554 2.285560 6.225335 3.355068 4.110907 36 H 2.447906 7.248376 10.600373 6.039579 6.850296 37 H 4.418928 8.730257 11.355032 6.571758 7.292152 38 H 6.766022 10.805610 12.668994 7.976139 8.794252 39 H 7.117824 9.740224 9.732751 5.786726 7.446641 40 H 4.921635 7.362906 7.947854 3.611902 5.601765 41 H 6.556051 4.510827 2.589024 2.248457 3.770439 42 H 8.870673 4.502803 2.595252 5.989666 6.114321 43 H 7.367010 2.554642 4.507515 5.765286 5.438384 44 H 4.158406 2.311286 6.147695 3.359241 2.072395 45 H 3.502515 3.840121 6.765718 2.720221 2.042977 46 H 4.199667 4.647247 5.470131 2.622278 5.175367 47 H 3.453358 4.386365 6.570916 3.940393 5.954490 48 H 4.603727 3.466380 4.879256 3.359592 5.254488 6 7 8 9 10 6 N 0.000000 7 N 2.260640 0.000000 8 N 4.433852 6.422155 0.000000 9 N 9.159341 11.244090 7.627688 0.000000 10 C 1.320841 1.357137 5.726940 9.930417 0.000000 11 C 2.201372 1.321438 5.656055 11.319463 2.085618 12 C 2.431461 3.599732 3.365638 10.028933 3.470064 13 C 3.295677 4.407745 2.963864 9.999951 4.287221 14 C 4.606227 5.890306 2.475877 10.045075 5.723502 15 C 5.735597 6.924096 3.172851 10.363562 6.777317 16 C 4.709117 6.425835 1.304390 8.888429 5.980099 17 C 6.030125 8.039956 2.305355 7.755578 7.346311 18 C 5.235857 7.360799 1.377485 6.858417 6.541182 19 C 8.227043 10.370298 6.482551 1.162418 9.083551 20 C 5.619481 7.856428 2.461109 5.389770 6.841724 21 C 6.533392 8.785797 3.729668 4.829855 7.712194 22 C 7.254429 9.504650 4.874350 3.508272 8.324871 23 C 7.174679 9.383446 5.085883 2.591256 8.150929 24 C 6.350336 8.516373 4.249208 3.509091 7.327931 25 C 5.520356 7.714098 2.868905 4.831231 6.632317 26 C 4.023397 4.364590 4.420808 11.334465 4.652006 27 C 4.396778 4.471767 5.177417 11.501334 4.774724 28 C 5.481594 5.047283 6.526926 12.814841 5.621684 29 C 6.173035 5.504586 7.201855 13.905141 6.295295 30 C 5.913813 5.413580 6.683028 13.777233 6.202242 31 C 4.907747 4.863407 5.357880 12.558156 5.430238 32 H 2.100260 2.150261 6.347133 9.631375 1.081892 33 H 3.230185 2.148846 6.149961 12.264612 3.145715 34 H 3.248284 5.028095 1.906374 8.154716 4.386724 35 H 5.082103 6.123994 3.320011 10.940517 6.138128 36 H 6.902125 8.932751 3.349313 7.711910 8.203028 37 H 6.905218 9.112649 4.069986 5.633866 8.109095 38 H 8.086498 10.317843 5.832675 3.490537 9.125622 39 H 6.607563 8.659285 4.889644 3.492420 7.463582 40 H 5.108554 7.195231 2.523194 5.645586 6.196778 41 H 4.187449 4.540021 4.920113 10.693234 4.578694 42 H 7.120502 6.230257 8.275323 14.906799 7.120358 43 H 6.710425 6.084789 7.444594 14.690321 6.971515 44 H 3.258741 3.956690 4.078023 10.959362 4.116300 45 H 2.518595 4.185857 2.755249 9.202533 3.748056 46 H 5.635897 6.955420 2.990830 9.638004 6.661829 47 H 6.634515 7.913930 3.472354 10.546794 7.738519 48 H 6.080450 6.932577 4.179126 11.325319 6.979493 11 12 13 14 15 11 C 0.000000 12 C 2.521260 0.000000 13 C 3.377549 1.552402 0.000000 14 C 4.786678 2.541614 1.563758 0.000000 15 C 5.881370 3.914467 2.560024 1.532981 0.000000 16 C 5.445161 2.966772 2.519653 1.503326 2.478951 17 C 7.212679 4.788468 4.814161 3.912353 4.666524 18 C 6.666666 4.379604 4.264094 3.667658 4.344143 19 C 10.358991 8.952805 8.916916 8.914316 9.262385 20 C 7.378384 5.356476 5.275045 4.929980 5.477047 21 C 8.369694 6.400262 6.520570 6.141445 6.765869 22 C 9.246436 7.477709 7.585957 7.339331 7.882564 23 C 9.243018 7.665248 7.618250 7.537811 7.932856 24 C 8.355196 6.820426 6.587074 6.594690 6.873651 25 C 7.380501 5.623582 5.332471 5.233183 5.563079 26 C 3.298341 2.514574 1.523661 2.534600 2.994574 27 C 3.719131 3.582228 2.532512 3.619675 3.661567 28 C 4.381521 4.722426 3.806875 4.766889 4.654207 29 C 4.686689 5.081679 4.350860 5.122030 5.093141 30 C 4.354003 4.392942 3.848493 4.420479 4.633871 31 C 3.663277 3.108746 2.562277 3.123699 3.613064 32 H 3.130600 4.456827 5.212976 6.627845 7.628643 33 H 1.081171 2.856181 3.581388 4.859571 5.900952 34 H 4.388062 2.659096 1.921727 2.472210 3.066829 35 H 4.899965 2.734990 2.166996 1.093570 2.154134 36 H 8.134306 5.748239 5.874138 4.948610 5.664885 37 H 8.616173 6.556044 6.813632 6.307160 7.041467 38 H 10.085404 8.339963 8.548313 8.270236 8.860643 39 H 8.601582 7.276071 6.927916 7.071157 7.217344 40 H 6.829124 5.135518 4.615301 4.609695 4.792765 41 H 4.010736 3.823069 2.724082 3.859730 3.813896 42 H 5.518968 6.129618 5.434708 6.172927 6.057319 43 H 5.001302 5.073915 4.697899 5.095762 5.346928 44 H 2.720913 1.091241 2.188612 2.811466 4.221986 45 H 3.300212 1.091407 2.176308 2.731400 4.175239 46 H 6.064159 4.219819 2.782247 2.168143 1.092515 47 H 6.833609 4.707371 3.511373 2.170485 1.092934 48 H 5.861956 4.237171 2.827827 2.173594 1.092739 16 17 18 19 20 16 C 0.000000 17 C 2.430812 0.000000 18 C 2.227568 1.371061 0.000000 19 C 7.735374 6.606814 5.696004 0.000000 20 C 3.594666 2.534209 1.468739 4.227352 0.000000 21 C 4.718710 3.026292 2.501111 3.715982 1.402331 22 C 5.974846 4.403388 3.772051 2.451117 2.423292 23 C 6.322865 5.202911 4.267175 1.428838 2.798515 24 C 5.541768 4.941260 3.762341 2.451321 2.423635 25 C 4.158799 3.761414 2.485197 3.716815 1.401683 26 C 3.861168 6.242541 5.749534 10.280105 6.755332 27 C 4.868588 7.231260 6.545171 10.512259 7.359921 28 C 6.123026 8.523978 7.897934 11.846828 8.739675 29 C 6.574160 8.985387 8.546041 12.897548 9.538676 30 C 5.869713 8.216534 7.959244 12.718498 9.087710 31 C 4.528422 6.855134 6.607160 11.478524 7.759787 32 H 6.765569 7.946281 7.052862 8.878585 7.142710 33 H 5.722271 7.624268 7.213081 11.274184 8.073258 34 H 2.425593 4.173480 3.156865 7.092210 3.768499 35 H 2.118880 4.262336 4.330108 9.796273 5.699018 36 H 3.489624 1.080628 2.215140 6.603048 2.939006 37 H 4.824258 2.738871 2.727733 4.581801 2.162464 38 H 6.862251 5.066841 4.646152 2.673698 3.406745 39 H 6.184418 5.880461 4.632038 2.674461 3.407156 40 H 3.781320 4.032299 2.685972 4.591281 2.151764 41 H 4.885111 7.126605 6.265095 9.747081 6.893207 42 H 7.638540 10.052189 9.622647 13.915177 10.609161 43 H 6.515657 8.778784 8.662409 13.613493 9.865549 44 H 3.379832 5.141365 5.003088 9.867121 6.120305 45 H 2.554402 3.927013 3.531485 8.112616 4.472087 46 H 2.764128 4.789679 4.184987 8.573895 5.083117 47 H 2.688393 4.475147 4.393416 9.436612 5.581938 48 H 3.434130 5.701148 5.400414 10.240226 6.524525 21 22 23 24 25 21 C 0.000000 22 C 1.384614 0.000000 23 C 2.410250 1.401963 0.000000 24 C 2.789382 2.427291 1.400978 0.000000 25 C 2.414837 2.789178 2.410152 1.385639 0.000000 26 C 8.028144 9.068278 9.021031 7.912833 6.703212 27 C 8.692163 9.598861 9.351833 8.129910 7.046137 28 C 10.075029 10.981913 10.710605 9.466935 8.407687 29 C 10.837499 11.843926 11.698945 10.510110 9.369665 30 C 10.320926 11.427241 11.445175 10.351131 9.121779 31 C 8.967386 10.097568 10.176914 9.135237 7.874104 32 H 7.921870 8.366773 8.088423 7.319911 6.816071 33 H 9.091598 10.053428 10.107863 9.203335 8.148347 34 H 5.099846 5.993892 5.839065 4.721907 3.528427 35 H 6.798873 8.068261 8.396809 7.541264 6.166964 36 H 2.929836 4.249627 5.271428 5.285229 4.288955 37 H 1.085068 2.132888 3.388629 3.874224 3.403120 38 H 2.146821 1.084626 2.158729 3.409591 3.873775 39 H 3.874127 3.409878 2.157938 1.084754 2.147991 40 H 3.396718 3.873409 3.393777 2.142646 1.084257 41 H 8.243324 9.035465 8.657119 7.382964 6.400349 42 H 11.914876 12.910279 12.736435 11.527047 10.408546 43 H 11.052258 12.210704 12.311651 11.263567 10.001661 44 H 7.084910 8.240767 8.550492 7.773828 6.539640 45 H 5.413611 6.511476 6.806439 6.086906 4.898617 46 H 6.438161 7.426495 7.307116 6.152353 4.921417 47 H 6.776884 7.934596 8.091989 7.129900 5.817302 48 H 7.828500 8.932073 8.933235 7.822425 6.539950 26 27 28 29 30 26 C 0.000000 27 C 1.395068 0.000000 28 C 2.408638 1.386066 0.000000 29 C 2.827317 2.429348 1.385674 0.000000 30 C 2.444320 2.786232 2.381992 1.390828 0.000000 31 C 1.396081 2.380319 2.723234 2.395688 1.384961 32 H 5.622655 5.607249 6.426983 7.190691 7.203515 33 H 3.142075 3.660025 4.068553 4.062970 3.591722 34 H 3.193752 3.609769 4.994359 5.875990 5.632152 35 H 2.761850 4.039669 4.997055 5.053835 4.100643 36 H 7.297313 8.307817 9.595392 10.026425 9.213137 37 H 8.332437 9.137735 10.507530 11.156259 10.515177 38 H 10.047078 10.623302 12.008498 12.841002 12.378128 39 H 8.135140 8.167167 9.449896 10.585581 10.568631 40 H 5.883474 6.109569 7.448651 8.459874 8.304177 41 H 2.146887 1.082833 2.148076 3.404974 3.868980 42 H 3.911255 3.405836 2.148178 1.084134 2.164172 43 H 3.411623 3.870123 3.379864 2.164159 1.084422 44 H 2.740651 3.989678 4.927954 4.984255 4.049784 45 H 3.459933 4.486639 5.711444 6.135044 5.431033 46 H 3.319794 3.650048 4.731041 5.436442 5.219374 47 H 4.004226 4.723625 5.636051 5.957197 5.402802 48 H 2.663105 3.188837 3.925057 4.232699 3.844241 31 32 33 34 35 31 C 0.000000 32 H 6.469031 0.000000 33 H 3.093864 4.161870 0.000000 34 H 4.431673 5.018632 4.963277 0.000000 35 H 2.829205 7.117216 4.767925 3.475778 0.000000 36 H 7.853820 8.753727 8.550788 5.216203 5.205891 37 H 9.138282 8.385446 9.272367 5.629289 6.811588 38 H 11.032441 9.125253 10.895830 7.018187 8.936668 39 H 9.430157 7.366126 9.475176 5.010268 8.079844 40 H 7.115949 6.448087 7.558463 2.741993 5.626322 41 H 3.368879 5.267654 4.221820 3.170693 4.520085 42 H 3.389608 7.971385 4.830086 6.930176 6.060867 43 H 2.135722 7.993180 4.098184 6.553171 4.572882 44 H 2.805600 5.153692 2.680219 3.640385 2.557518 45 H 4.104068 4.597374 3.788049 2.552886 3.022321 46 H 4.244420 7.405771 6.238365 2.644732 3.062145 47 H 4.424636 8.587203 6.820565 3.875222 2.513470 48 H 3.061816 7.874295 5.721612 3.741997 2.475114 36 37 38 39 40 36 H 0.000000 37 H 2.309786 0.000000 38 H 4.709685 2.457174 0.000000 39 H 6.299285 4.958939 4.305113 0.000000 40 H 4.760998 4.299774 4.958018 2.472692 0.000000 41 H 8.203765 8.799874 10.081782 7.318254 5.418442 42 H 11.089291 12.239434 13.912630 11.561047 9.478568 43 H 9.726350 11.163241 13.130270 11.533310 9.225869 44 H 6.034350 7.099206 9.049215 8.287526 6.097025 45 H 4.834322 5.519425 7.331445 6.656873 4.586242 46 H 5.799700 6.871766 8.451114 6.380999 4.043962 47 H 5.363942 6.959560 8.862729 7.550808 5.162440 48 H 6.696606 8.106457 9.920863 8.089230 5.703331 41 42 43 44 45 41 H 0.000000 42 H 4.290389 0.000000 43 H 4.952948 2.522207 0.000000 44 H 4.475684 5.984116 4.528331 0.000000 45 H 4.562559 7.193999 6.082294 1.772568 0.000000 46 H 3.489622 6.391651 6.054677 4.762361 4.403874 47 H 4.892149 6.871334 5.982702 4.905530 4.821805 48 H 3.552711 5.129657 4.541180 4.412261 4.735735 46 47 48 46 H 0.000000 47 H 1.775540 0.000000 48 H 1.774970 1.771222 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302697 0.0725039 0.0656390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0215948500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.003105 -0.000855 0.000866 Rot= 1.000000 0.000017 0.000013 -0.000086 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 819. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3048 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 819. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1157. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085492 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000094309 -0.000049787 -0.000015719 2 9 0.000003612 -0.000003409 0.000012819 3 9 0.000004322 -0.000003614 0.000005813 4 8 -0.000060008 -0.000088339 0.000172395 5 7 0.000075749 0.000045002 -0.000018384 6 7 -0.000005724 -0.000078044 0.000060111 7 7 -0.000012836 0.000049544 -0.000065864 8 7 -0.000042968 -0.000061790 -0.000053977 9 7 0.000049970 -0.000004312 0.000036971 10 6 -0.000122094 -0.000040113 -0.000023097 11 6 0.000064675 0.000047285 -0.000006767 12 6 -0.000001225 -0.000019529 0.000040230 13 6 0.000026989 0.000004486 0.000006956 14 6 -0.000104633 0.000033701 0.000018057 15 6 0.000045906 0.000018991 -0.000006098 16 6 0.000191234 0.000058786 0.000003282 17 6 0.000014239 0.000063776 0.000031825 18 6 -0.000024355 -0.000011612 -0.000028400 19 6 -0.000086189 -0.000005131 -0.000067308 20 6 -0.000043258 0.000003953 0.000026390 21 6 -0.000008700 -0.000007239 0.000025670 22 6 -0.000018011 0.000004813 0.000036407 23 6 0.000027655 0.000006137 0.000011832 24 6 0.000028962 -0.000007234 -0.000022942 25 6 0.000066968 -0.000025438 -0.000016700 26 6 -0.000017193 0.000023560 0.000031637 27 6 -0.000006443 0.000011461 -0.000014706 28 6 0.000037892 -0.000015166 0.000003933 29 6 -0.000056061 0.000015681 0.000014893 30 6 0.000011095 0.000006689 -0.000033632 31 6 0.000044711 -0.000030239 0.000032947 32 1 -0.000010594 -0.000006053 -0.000003488 33 1 0.000000427 0.000002696 0.000012345 34 1 0.000036234 0.000077828 -0.000179996 35 1 -0.000017582 -0.000049625 -0.000006861 36 1 0.000012391 0.000015443 0.000011165 37 1 0.000007976 -0.000007315 0.000001410 38 1 -0.000008913 0.000004949 -0.000003202 39 1 -0.000000173 -0.000000312 -0.000007587 40 1 -0.000008774 0.000009134 0.000005660 41 1 0.000008727 -0.000006308 -0.000009322 42 1 0.000003430 0.000001853 -0.000006448 43 1 0.000002222 0.000000053 0.000006938 44 1 0.000009323 -0.000010292 -0.000002824 45 1 -0.000016880 0.000014518 -0.000012186 46 1 -0.000010046 -0.000008032 -0.000002022 47 1 0.000002840 0.000014393 0.000003177 48 1 -0.000000579 0.000004201 -0.000005334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191234 RMS 0.000042612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198851 RMS 0.000025213 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= -4.74D-06 DEPred=-4.82D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 1.7838D-01 5.8746D-02 Trust test= 9.84D-01 RLast= 1.96D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00261 0.00329 0.00360 0.00692 0.00818 Eigenvalues --- 0.00944 0.01159 0.01292 0.01563 0.01608 Eigenvalues --- 0.01801 0.01867 0.02060 0.02069 0.02080 Eigenvalues --- 0.02139 0.02148 0.02161 0.02183 0.02183 Eigenvalues --- 0.02185 0.02207 0.02213 0.02219 0.02235 Eigenvalues --- 0.02239 0.02247 0.02255 0.02264 0.02269 Eigenvalues --- 0.02372 0.02483 0.02495 0.02621 0.02956 Eigenvalues --- 0.03176 0.04496 0.04675 0.05027 0.05423 Eigenvalues --- 0.05575 0.05623 0.05880 0.05967 0.06246 Eigenvalues --- 0.06922 0.08263 0.08557 0.09593 0.12734 Eigenvalues --- 0.15615 0.15754 0.15927 0.15984 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16152 0.16986 0.18339 Eigenvalues --- 0.18882 0.19334 0.21285 0.21877 0.22037 Eigenvalues --- 0.22391 0.22890 0.23174 0.23367 0.23679 Eigenvalues --- 0.23906 0.24287 0.24606 0.24943 0.24981 Eigenvalues --- 0.25005 0.25034 0.25160 0.25779 0.26010 Eigenvalues --- 0.27667 0.27745 0.29234 0.30207 0.30571 Eigenvalues --- 0.30773 0.32533 0.33542 0.34373 0.34457 Eigenvalues --- 0.34523 0.34587 0.34656 0.34793 0.35329 Eigenvalues --- 0.35419 0.35439 0.35453 0.35483 0.35493 Eigenvalues --- 0.35662 0.35823 0.35883 0.35947 0.36140 Eigenvalues --- 0.38904 0.39978 0.40969 0.41731 0.42447 Eigenvalues --- 0.42973 0.43048 0.45508 0.46020 0.46700 Eigenvalues --- 0.46777 0.46888 0.47032 0.47501 0.47749 Eigenvalues --- 0.47858 0.48122 0.49061 0.50933 0.52333 Eigenvalues --- 0.52614 0.54195 0.54544 0.56902 0.59599 Eigenvalues --- 0.63311 0.64225 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.67259605D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30219 -0.06045 -0.09045 0.21268 -0.11839 RFO-DIIS coefs: 0.02009 -0.11388 -0.11434 -0.03111 -0.00634 Iteration 1 RMS(Cart)= 0.00279913 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27787 0.00007 -0.00012 0.00031 0.00019 3.27806 R2 3.23733 0.00001 0.00004 -0.00001 0.00003 3.23736 R3 2.55634 0.00000 0.00015 -0.00007 0.00008 2.55642 R4 2.53773 0.00000 -0.00018 0.00007 -0.00011 2.53761 R5 2.65023 -0.00001 -0.00024 0.00010 -0.00014 2.65009 R6 1.84716 -0.00020 -0.00013 -0.00033 -0.00046 1.84670 R7 2.54836 -0.00005 0.00001 -0.00017 -0.00016 2.54820 R8 2.54085 0.00005 0.00010 0.00012 0.00022 2.54107 R9 2.73007 0.00000 -0.00020 0.00017 -0.00003 2.73004 R10 2.49603 -0.00003 0.00005 -0.00008 -0.00004 2.49599 R11 2.56462 0.00005 -0.00008 0.00017 0.00009 2.56471 R12 2.49716 -0.00008 -0.00005 -0.00017 -0.00022 2.49694 R13 2.46494 -0.00003 0.00002 -0.00002 -0.00000 2.46494 R14 2.60307 0.00002 -0.00008 0.00009 0.00001 2.60308 R15 2.19665 0.00006 -0.00006 0.00011 0.00005 2.19671 R16 2.04448 -0.00001 0.00002 -0.00007 -0.00004 2.04444 R17 2.04312 -0.00001 0.00003 -0.00007 -0.00004 2.04308 R18 2.93361 -0.00001 -0.00001 0.00011 0.00010 2.93371 R19 2.06215 -0.00001 0.00005 -0.00012 -0.00007 2.06208 R20 2.06246 -0.00001 0.00009 -0.00014 -0.00005 2.06241 R21 2.95507 0.00001 -0.00005 0.00019 0.00014 2.95522 R22 2.87930 -0.00004 0.00024 -0.00017 0.00007 2.87937 R23 2.89691 -0.00002 0.00002 -0.00006 -0.00004 2.89687 R24 2.84087 -0.00002 -0.00005 -0.00002 -0.00007 2.84081 R25 2.06655 -0.00001 0.00005 -0.00013 -0.00008 2.06647 R26 2.06455 -0.00000 0.00001 -0.00000 0.00001 2.06456 R27 2.06535 -0.00001 0.00000 -0.00008 -0.00008 2.06527 R28 2.06498 0.00001 0.00000 0.00004 0.00004 2.06502 R29 2.59093 0.00000 0.00004 -0.00000 0.00004 2.59097 R30 2.04209 0.00000 0.00000 0.00001 0.00002 2.04211 R31 2.77551 0.00003 -0.00004 0.00014 0.00010 2.77561 R32 2.70011 -0.00004 0.00008 -0.00023 -0.00016 2.69995 R33 2.65002 0.00003 -0.00004 0.00018 0.00015 2.65017 R34 2.64880 0.00006 -0.00007 0.00031 0.00024 2.64903 R35 2.61654 -0.00000 -0.00005 -0.00003 -0.00008 2.61646 R36 2.05048 -0.00001 0.00003 -0.00006 -0.00003 2.05045 R37 2.64933 0.00004 -0.00000 0.00021 0.00020 2.64953 R38 2.04965 -0.00000 0.00003 -0.00001 0.00002 2.04967 R39 2.64746 0.00002 -0.00004 0.00014 0.00010 2.64756 R40 2.61848 -0.00001 -0.00003 -0.00005 -0.00008 2.61840 R41 2.04989 0.00000 0.00002 0.00002 0.00004 2.04993 R42 2.04895 -0.00001 0.00001 -0.00003 -0.00002 2.04893 R43 2.63630 0.00002 -0.00003 0.00008 0.00005 2.63634 R44 2.63821 -0.00006 0.00004 -0.00017 -0.00013 2.63808 R45 2.61928 -0.00000 0.00007 -0.00001 0.00006 2.61935 R46 2.04626 0.00001 -0.00003 0.00004 0.00002 2.04628 R47 2.61854 0.00004 -0.00003 0.00014 0.00012 2.61866 R48 2.62828 -0.00002 0.00002 -0.00009 -0.00007 2.62822 R49 2.04872 0.00001 -0.00001 0.00004 0.00003 2.04875 R50 2.61720 0.00001 -0.00007 0.00006 -0.00001 2.61719 R51 2.04926 -0.00000 0.00001 -0.00003 -0.00001 2.04925 A1 1.56496 -0.00001 0.00005 -0.00007 -0.00002 1.56494 A2 1.85575 0.00001 0.00039 -0.00012 0.00027 1.85602 A3 1.91381 0.00006 -0.00023 0.00048 0.00025 1.91406 A4 2.11170 -0.00008 0.00045 -0.00069 -0.00024 2.11146 A5 2.25709 0.00002 -0.00018 0.00020 0.00002 2.25711 A6 1.78807 -0.00009 0.00037 -0.00078 -0.00041 1.78766 A7 1.78481 -0.00006 0.00032 -0.00057 -0.00025 1.78456 A8 1.95987 -0.00001 -0.00005 -0.00009 -0.00014 1.95974 A9 2.00987 0.00009 -0.00041 0.00084 0.00044 2.01031 A10 2.12167 -0.00005 0.00020 -0.00049 -0.00029 2.12138 A11 2.15162 -0.00004 0.00021 -0.00035 -0.00014 2.15147 A12 1.92820 -0.00000 -0.00005 0.00003 -0.00002 1.92818 A13 2.14589 -0.00000 0.00003 -0.00005 -0.00002 2.14586 A14 2.20904 0.00000 0.00003 0.00002 0.00005 2.20909 A15 1.96611 -0.00003 0.00007 -0.00015 -0.00007 1.96603 A16 1.89918 0.00001 -0.00015 0.00019 0.00005 1.89922 A17 1.85871 0.00002 0.00027 0.00009 0.00035 1.85907 A18 1.92945 0.00001 -0.00025 0.00016 -0.00009 1.92936 A19 1.91241 0.00001 0.00004 -0.00008 -0.00004 1.91237 A20 1.89555 -0.00001 0.00003 -0.00022 -0.00019 1.89536 A21 1.91702 0.00002 0.00009 0.00017 0.00026 1.91728 A22 1.92693 -0.00002 0.00006 -0.00021 -0.00015 1.92678 A23 1.87214 0.00000 0.00006 -0.00000 0.00006 1.87219 A24 1.90760 0.00001 -0.00006 0.00011 0.00005 1.90766 A25 1.91393 -0.00003 0.00001 -0.00017 -0.00016 1.91377 A26 1.92601 0.00002 -0.00014 0.00008 -0.00006 1.92595 A27 1.94631 -0.00002 0.00004 -0.00040 -0.00036 1.94595 A28 1.92785 -0.00004 0.00021 -0.00069 -0.00048 1.92737 A29 1.88426 0.00004 -0.00026 0.00080 0.00054 1.88480 A30 1.91036 0.00005 -0.00024 0.00049 0.00025 1.91060 A31 1.90329 -0.00002 0.00011 -0.00018 -0.00008 1.90321 A32 1.89063 0.00000 0.00015 -0.00000 0.00015 1.89078 A33 1.92355 0.00002 -0.00018 0.00025 0.00006 1.92361 A34 1.92635 -0.00002 0.00008 -0.00024 -0.00016 1.92619 A35 1.93085 -0.00000 0.00012 -0.00006 0.00006 1.93091 A36 1.89664 -0.00000 -0.00002 0.00001 -0.00001 1.89663 A37 1.89599 -0.00000 -0.00010 0.00012 0.00002 1.89601 A38 1.88959 0.00001 0.00010 -0.00007 0.00003 1.88962 A39 1.98244 0.00001 0.00002 0.00004 0.00006 1.98250 A40 2.14375 -0.00005 0.00037 -0.00032 0.00005 2.14380 A41 2.15668 0.00004 -0.00038 0.00027 -0.00011 2.15658 A42 1.92743 0.00000 -0.00012 0.00005 -0.00007 1.92736 A43 2.10643 0.00001 0.00001 0.00003 0.00004 2.10647 A44 2.24908 -0.00001 0.00010 -0.00010 0.00000 2.24908 A45 1.98998 0.00001 0.00010 0.00008 0.00017 1.99015 A46 2.08848 0.00000 -0.00012 0.00003 -0.00009 2.08839 A47 2.20463 -0.00001 0.00002 -0.00010 -0.00008 2.20455 A48 2.11475 0.00002 0.00005 0.00001 0.00006 2.11481 A49 2.09316 -0.00002 -0.00004 -0.00009 -0.00013 2.09303 A50 2.07528 -0.00000 -0.00000 0.00008 0.00007 2.07535 A51 2.10842 -0.00000 0.00001 -0.00005 -0.00004 2.10837 A52 2.09847 0.00001 -0.00003 0.00013 0.00010 2.09856 A53 2.07615 -0.00001 0.00002 -0.00007 -0.00005 2.07610 A54 2.09008 -0.00001 0.00006 -0.00014 -0.00008 2.09000 A55 2.09959 -0.00001 0.00007 -0.00014 -0.00007 2.09952 A56 2.09348 0.00002 -0.00012 0.00028 0.00015 2.09363 A57 2.09374 -0.00001 0.00004 -0.00012 -0.00008 2.09366 A58 2.09523 -0.00002 0.00009 -0.00019 -0.00010 2.09513 A59 2.09421 0.00003 -0.00013 0.00031 0.00018 2.09439 A60 2.08989 -0.00002 0.00011 -0.00024 -0.00012 2.08977 A61 2.09346 0.00002 -0.00012 0.00026 0.00014 2.09360 A62 2.09982 0.00000 0.00001 -0.00003 -0.00001 2.09981 A63 2.10844 0.00000 -0.00005 0.00004 -0.00000 2.10844 A64 2.08303 -0.00001 -0.00002 -0.00001 -0.00004 2.08299 A65 2.09168 0.00001 0.00007 -0.00003 0.00004 2.09172 A66 2.09990 0.00005 -0.00003 0.00025 0.00021 2.10012 A67 2.14049 -0.00005 0.00005 -0.00020 -0.00016 2.14034 A68 2.04268 0.00000 -0.00001 -0.00004 -0.00005 2.04263 A69 2.09454 0.00000 0.00003 0.00002 0.00005 2.09459 A70 2.08668 0.00001 -0.00014 0.00012 -0.00002 2.08666 A71 2.10197 -0.00001 0.00011 -0.00014 -0.00003 2.10194 A72 2.06992 -0.00000 0.00008 -0.00005 0.00003 2.06995 A73 2.07630 0.00002 -0.00003 0.00012 0.00009 2.07639 A74 2.13696 -0.00001 -0.00005 -0.00006 -0.00012 2.13685 A75 2.06238 0.00000 0.00003 0.00005 0.00007 2.06245 A76 2.10093 -0.00000 -0.00009 -0.00002 -0.00010 2.10083 A77 2.11988 0.00000 0.00006 -0.00003 0.00003 2.11990 A78 2.08261 -0.00001 0.00001 -0.00008 -0.00007 2.08255 A79 2.11945 0.00001 0.00005 0.00002 0.00007 2.11952 A80 2.08112 -0.00000 -0.00006 0.00006 -0.00001 2.08111 A81 2.08284 -0.00003 0.00007 -0.00017 -0.00010 2.08273 A82 2.05316 0.00001 -0.00007 0.00006 -0.00001 2.05315 A83 2.14719 0.00002 -0.00000 0.00011 0.00011 2.14730 A84 3.14130 0.00000 0.00046 -0.00030 0.00016 3.14146 A85 3.14270 -0.00004 0.00006 -0.00141 -0.00135 3.14134 D1 -0.00008 0.00005 -0.00033 0.00243 0.00210 0.00202 D2 3.11572 0.00004 0.00000 0.00215 0.00215 3.11787 D3 0.00771 -0.00005 0.00021 -0.00228 -0.00207 0.00563 D4 -3.11188 -0.00002 0.00029 -0.00125 -0.00096 -3.11284 D5 1.27473 0.00002 0.00041 0.00039 0.00081 1.27554 D6 -0.83014 0.00001 0.00040 0.00027 0.00067 -0.82947 D7 -2.92939 -0.00000 0.00050 0.00029 0.00079 -2.92860 D8 0.00260 -0.00000 -0.00019 0.00010 -0.00009 0.00251 D9 3.11080 -0.00000 0.00093 -0.00024 0.00069 3.11150 D10 -0.00354 0.00000 0.00027 0.00011 0.00038 -0.00316 D11 -3.13466 0.00000 -0.00048 0.00049 0.00001 -3.13464 D12 -3.10813 0.00001 -0.00098 0.00050 -0.00048 -3.10861 D13 0.04394 0.00001 -0.00174 0.00089 -0.00085 0.04309 D14 -1.56535 0.00000 0.00124 0.00072 0.00196 -1.56340 D15 2.57185 0.00001 0.00161 0.00048 0.00209 2.57394 D16 0.53154 0.00001 0.00150 0.00060 0.00210 0.53364 D17 1.53559 0.00000 0.00260 0.00031 0.00291 1.53850 D18 -0.61039 0.00001 0.00298 0.00007 0.00305 -0.60735 D19 -2.65071 0.00001 0.00287 0.00019 0.00306 -2.64765 D20 -0.00092 -0.00000 0.00006 -0.00028 -0.00022 -0.00114 D21 3.13309 0.00000 0.00005 0.00016 0.00022 3.13330 D22 -0.00111 0.00000 0.00010 0.00034 0.00044 -0.00066 D23 -3.13497 -0.00000 0.00010 -0.00011 -0.00000 -3.13497 D24 0.00273 -0.00000 -0.00022 -0.00026 -0.00048 0.00226 D25 3.13338 -0.00000 0.00057 -0.00066 -0.00009 3.13329 D26 -0.00763 -0.00004 0.00035 -0.00186 -0.00151 -0.00914 D27 -3.12321 -0.00003 0.00001 -0.00157 -0.00156 -3.12477 D28 0.01391 0.00000 -0.00019 0.00005 -0.00014 0.01377 D29 3.14146 0.00001 -0.00040 0.00070 0.00030 -3.14142 D30 0.92411 0.00001 0.00101 -0.00029 0.00072 0.92483 D31 3.04062 0.00000 0.00109 -0.00036 0.00073 3.04135 D32 -1.12912 0.00001 0.00088 -0.00029 0.00059 -1.12853 D33 3.05307 0.00000 0.00069 -0.00003 0.00066 3.05374 D34 -1.11360 -0.00001 0.00077 -0.00010 0.00067 -1.11293 D35 0.99984 0.00000 0.00056 -0.00003 0.00053 1.00037 D36 -1.14156 0.00000 0.00060 -0.00025 0.00035 -1.14121 D37 0.97495 -0.00001 0.00069 -0.00033 0.00036 0.97531 D38 3.08840 0.00000 0.00047 -0.00025 0.00022 3.08862 D39 -1.05482 -0.00000 0.00040 0.00043 0.00083 -1.05399 D40 1.07362 0.00001 0.00026 0.00030 0.00057 1.07418 D41 3.13789 0.00001 0.00041 0.00038 0.00079 3.13868 D42 3.11788 -0.00002 0.00029 0.00028 0.00057 3.11845 D43 -1.03687 -0.00001 0.00016 0.00015 0.00031 -1.03657 D44 1.02740 -0.00001 0.00030 0.00023 0.00053 1.02793 D45 1.01179 -0.00000 0.00041 0.00036 0.00077 1.01256 D46 3.14023 0.00001 0.00028 0.00023 0.00051 3.14073 D47 -1.07869 0.00001 0.00042 0.00031 0.00073 -1.07796 D48 -0.01236 -0.00001 -0.00070 0.00046 -0.00024 -0.01260 D49 -3.13813 -0.00001 -0.00090 0.00006 -0.00085 -3.13898 D50 2.06869 0.00001 -0.00056 0.00057 0.00001 2.06870 D51 -1.05708 0.00001 -0.00076 0.00017 -0.00059 -1.05768 D52 -2.11220 0.00001 -0.00072 0.00066 -0.00006 -2.11226 D53 1.04521 0.00001 -0.00092 0.00026 -0.00066 1.04455 D54 1.00603 -0.00001 -0.00037 0.00072 0.00035 1.00638 D55 3.10109 -0.00002 -0.00046 0.00074 0.00028 3.10137 D56 -1.09112 -0.00002 -0.00020 0.00045 0.00025 -1.09087 D57 -1.13248 0.00002 -0.00050 0.00152 0.00103 -1.13145 D58 0.96258 0.00002 -0.00059 0.00154 0.00096 0.96354 D59 3.05356 0.00002 -0.00033 0.00126 0.00093 3.05449 D60 3.08524 0.00001 -0.00060 0.00135 0.00075 3.08599 D61 -1.10289 0.00001 -0.00069 0.00137 0.00068 -1.10220 D62 0.98809 -0.00000 -0.00043 0.00108 0.00065 0.98874 D63 2.37160 0.00001 -0.00299 -0.00023 -0.00323 2.36837 D64 -0.79837 -0.00001 -0.00262 -0.00054 -0.00316 -0.80153 D65 -1.76211 -0.00002 -0.00296 -0.00086 -0.00383 -1.76594 D66 1.35111 -0.00003 -0.00259 -0.00117 -0.00376 1.34734 D67 0.31122 -0.00002 -0.00289 -0.00080 -0.00369 0.30753 D68 -2.85874 -0.00003 -0.00252 -0.00111 -0.00363 -2.86237 D69 -0.01370 0.00004 -0.00006 0.00177 0.00171 -0.01199 D70 -3.14015 0.00003 0.00017 0.00106 0.00123 -3.13892 D71 3.10359 0.00001 -0.00016 0.00064 0.00048 3.10407 D72 -0.02286 0.00000 0.00007 -0.00007 -0.00000 -0.02286 D73 2.86774 0.00001 0.00069 0.00073 0.00141 2.86915 D74 -0.27493 0.00001 0.00054 0.00091 0.00145 -0.27347 D75 -0.28977 0.00002 0.00044 0.00147 0.00192 -0.28785 D76 2.85075 0.00002 0.00030 0.00165 0.00196 2.85270 D77 3.13046 -0.00000 -0.00017 0.00007 -0.00011 3.13035 D78 -0.02985 0.00000 -0.00018 0.00024 0.00006 -0.02979 D79 -0.01007 -0.00000 -0.00003 -0.00011 -0.00015 -0.01022 D80 3.11280 -0.00000 -0.00004 0.00006 0.00002 3.11282 D81 -3.13363 0.00000 0.00016 -0.00008 0.00008 -3.13356 D82 -0.00071 0.00000 0.00020 -0.00003 0.00017 -0.00054 D83 0.00691 0.00000 0.00002 0.00010 0.00011 0.00702 D84 3.13983 0.00000 0.00006 0.00015 0.00021 3.14004 D85 0.00635 -0.00000 0.00000 0.00004 0.00004 0.00640 D86 3.13847 0.00000 0.00004 0.00009 0.00013 3.13860 D87 -3.11676 -0.00000 0.00001 -0.00013 -0.00012 -3.11688 D88 0.01536 -0.00000 0.00005 -0.00009 -0.00004 0.01532 D89 3.13868 0.00000 0.00011 0.00006 0.00016 3.13884 D90 0.00063 0.00000 0.00004 0.00005 0.00009 0.00072 D91 0.00653 0.00000 0.00007 0.00001 0.00008 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00001 -3.13152 D93 3.14140 -0.00000 -0.00012 -0.00007 -0.00020 3.14120 D94 0.00351 -0.00000 -0.00012 -0.00001 -0.00014 0.00337 D95 -0.00374 -0.00000 -0.00006 -0.00007 -0.00012 -0.00386 D96 3.14155 -0.00000 -0.00006 -0.00000 -0.00006 3.14149 D97 -0.00010 0.00000 0.00003 -0.00001 0.00002 -0.00008 D98 -3.13297 -0.00000 -0.00002 -0.00006 -0.00008 -3.13305 D99 3.13778 -0.00000 0.00003 -0.00007 -0.00004 3.13774 D100 0.00491 -0.00000 -0.00001 -0.00012 -0.00014 0.00477 D101 -3.12630 -0.00000 -0.00017 -0.00020 -0.00037 -3.12667 D102 0.01505 0.00000 -0.00038 0.00008 -0.00030 0.01475 D103 0.00034 -0.00000 0.00002 0.00018 0.00020 0.00054 D104 -3.14149 0.00000 -0.00019 0.00046 0.00027 -3.14122 D105 -0.01230 0.00000 0.00008 0.00036 0.00044 -0.01186 D106 3.12633 0.00000 0.00015 0.00019 0.00035 3.12668 D107 -3.13856 0.00000 -0.00012 -0.00003 -0.00015 -3.13871 D108 0.00006 0.00000 -0.00004 -0.00020 -0.00024 -0.00017 D109 3.14081 0.00000 0.00000 -0.00001 -0.00001 3.14079 D110 -0.00048 -0.00000 0.00006 -0.00013 -0.00008 -0.00055 D111 -0.00054 -0.00000 0.00021 -0.00030 -0.00008 -0.00063 D112 3.14136 -0.00000 0.00027 -0.00042 -0.00015 3.14121 D113 -3.14110 0.00000 -0.00005 -0.00003 -0.00008 -3.14118 D114 0.00052 -0.00000 0.00002 -0.00007 -0.00004 0.00047 D115 0.00018 0.00000 -0.00011 0.00009 -0.00001 0.00016 D116 -3.14139 0.00000 -0.00003 0.00005 0.00002 -3.14136 D117 0.00023 -0.00000 0.00008 -0.00010 -0.00002 0.00021 D118 -3.14068 -0.00000 0.00012 -0.00010 0.00003 -3.14066 D119 -3.14139 -0.00000 0.00001 -0.00006 -0.00006 -3.14145 D120 0.00088 -0.00000 0.00005 -0.00006 -0.00001 0.00087 D121 3.13832 0.00000 0.00007 -0.00000 0.00006 3.13838 D122 -0.00036 -0.00000 -0.00001 0.00016 0.00015 -0.00021 D123 -0.00394 0.00000 0.00002 -0.00001 0.00002 -0.00392 D124 3.14057 -0.00000 -0.00005 0.00016 0.00011 3.14068 Item Value Threshold Converged? Maximum Force 0.000199 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.018179 0.000006 NO RMS Displacement 0.002799 0.000004 NO Predicted change in Energy=-8.239918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967246 7.967298 6.691260 2 9 0 -1.996526 10.815010 2.801329 3 9 0 2.384762 9.364087 -0.037774 4 8 0 1.080085 8.424737 4.477018 5 7 0 1.113635 11.199856 5.093159 6 7 0 2.120995 10.926058 5.946728 7 7 0 2.697483 12.615058 4.558578 8 7 0 -0.489893 7.381295 6.489319 9 7 0 3.768081 4.222473 11.972726 10 6 0 3.043904 11.799680 5.586734 11 6 0 1.474289 12.203893 4.274628 12 6 0 -0.110035 10.432276 5.116397 13 6 0 -0.055922 9.192743 4.183259 14 6 0 -1.353878 8.342385 4.377618 15 6 0 -1.367841 7.119460 3.453379 16 6 0 -1.477047 7.891950 5.806541 17 6 0 -2.185729 7.270691 8.047285 18 6 0 -0.865321 7.029943 7.767240 19 6 0 2.982344 4.700279 11.261670 20 6 0 0.123168 6.438167 8.678305 21 6 0 -0.113550 6.366422 10.058727 22 6 0 0.817856 5.794998 10.909018 23 6 0 2.016613 5.287837 10.387899 24 6 0 2.268689 5.361154 9.011683 25 6 0 1.327495 5.931857 8.170058 26 6 0 0.067694 9.647253 2.734195 27 6 0 1.183917 9.291012 1.976951 28 6 0 1.298078 9.722888 0.664808 29 6 0 0.333929 10.509302 0.054702 30 6 0 -0.784478 10.871590 0.797817 31 6 0 -0.896709 10.439558 2.108869 32 1 0 3.999890 11.853067 6.090401 33 1 0 0.822960 12.600646 3.508309 34 1 0 0.899002 7.980434 5.328359 35 1 0 -2.212259 8.977577 4.141991 36 1 0 -2.736064 7.060154 8.953143 37 1 0 -1.026533 6.775717 10.478580 38 1 0 0.627518 5.746335 11.975714 39 1 0 3.196450 4.968616 8.609296 40 1 0 1.517230 5.982358 7.103738 41 1 0 1.957090 8.676895 2.421488 42 1 0 0.457289 10.828182 -0.974124 43 1 0 -1.571536 11.484768 0.372955 44 1 0 -0.939884 11.084365 4.839159 45 1 0 -0.252731 10.107034 6.148370 46 1 0 -0.486538 6.499593 3.634110 47 1 0 -2.261953 6.517210 3.633022 48 1 0 -1.368135 7.428849 2.405330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917655 0.000000 3 F 8.710620 5.418613 0.000000 4 O 4.636055 4.241094 4.792484 0.000000 5 N 5.445820 3.882485 5.595737 2.842893 0.000000 6 N 5.932857 5.182649 6.190604 3.082231 1.348451 7 N 7.631459 5.325582 5.638533 4.492374 2.190239 8 N 2.553714 5.259430 7.402570 2.757347 4.370581 9 N 9.342495 12.680960 13.137803 9.003887 10.151768 10 C 7.213948 5.842430 6.164550 4.059347 2.080707 11 C 6.596672 4.018229 5.243116 3.805046 1.344676 12 C 4.089005 3.010793 5.824991 2.419794 1.444676 13 C 4.033310 2.882260 4.878874 1.402369 2.494851 14 C 2.845450 3.001926 5.875116 2.437384 3.842624 15 C 3.709555 3.804932 5.595402 2.957014 5.049380 16 C 1.734675 4.224386 7.157986 2.930942 4.261783 17 C 1.713136 6.333881 9.520497 4.974351 5.920389 18 C 2.540562 6.345599 8.770946 4.068859 5.334337 19 C 8.182889 11.565313 12.238694 7.970049 9.153530 20 C 3.979604 7.628153 9.468149 4.744783 6.042184 21 C 4.695340 8.718105 10.824366 6.067694 7.037396 22 C 6.069214 9.942630 11.620062 6.953771 7.945074 23 C 6.758956 10.208377 11.200268 6.756903 7.987591 24 C 6.292167 9.300812 9.895940 5.600135 7.125969 25 C 4.977415 7.982328 8.959158 4.462534 6.104496 26 C 5.262269 2.372587 3.623920 2.357311 3.011524 27 C 6.419431 3.621794 2.346589 2.647933 3.655049 28 C 7.589019 4.075766 1.342848 4.033071 4.671804 29 C 7.836035 3.615029 2.350742 4.945608 5.144983 30 C 6.923299 2.342290 3.607611 4.795853 4.707500 31 C 5.603348 1.352798 4.066050 3.684474 3.677706 32 H 8.000076 6.917555 6.808685 4.783484 3.122762 33 H 6.779732 3.411425 5.048687 4.294500 2.135054 34 H 4.099456 4.775436 5.737365 0.977230 3.235130 35 H 2.844195 2.284748 6.225144 3.355205 4.111547 36 H 2.447952 7.245045 10.600356 6.038276 6.845203 37 H 4.419278 8.729087 11.354747 6.570834 7.290822 38 H 6.766126 10.804925 12.668856 7.975531 8.794701 39 H 7.117731 9.740626 9.734003 5.787875 7.451824 40 H 4.921448 7.362862 7.949207 3.613305 5.606033 41 H 6.556186 4.510754 2.589035 2.248983 3.770222 42 H 8.869623 4.502825 2.595279 5.989939 6.113988 43 H 7.364888 2.554641 4.507580 5.765259 5.437981 44 H 4.154105 2.311232 6.147934 3.359322 2.072388 45 H 3.498828 3.839887 6.765848 2.720283 2.043205 46 H 4.201695 4.647195 5.471053 2.621256 5.175119 47 H 3.457313 4.385573 6.570495 3.939569 5.954307 48 H 4.606114 3.466667 4.878333 3.358194 5.253961 6 7 8 9 10 6 N 0.000000 7 N 2.260978 0.000000 8 N 4.435819 6.424906 0.000000 9 N 9.163165 11.249500 7.627336 0.000000 10 C 1.320822 1.357186 5.729268 9.935763 0.000000 11 C 2.201592 1.321321 5.658650 11.323659 2.085354 12 C 2.431207 3.599703 3.367149 10.030487 3.469631 13 C 3.294415 4.408440 2.964386 10.000119 4.286582 14 C 4.605672 5.890842 2.475771 10.044591 5.723228 15 C 5.734018 6.924589 3.171164 10.360961 6.776368 16 C 4.708649 6.425875 1.304387 8.888097 5.979771 17 C 6.026767 8.036112 2.305504 7.755550 7.342691 18 C 5.235653 7.360883 1.377489 6.858309 6.541179 19 C 8.231091 10.375757 6.482254 1.162446 9.089014 20 C 5.620853 7.858323 2.461097 5.389610 6.843561 21 C 6.533913 8.786297 3.729917 4.829800 7.712881 22 C 7.256051 9.506541 4.874453 3.508296 8.326956 23 C 7.178052 9.387904 5.085673 2.591200 8.155403 24 C 6.354835 8.522508 4.248891 3.508923 7.333884 25 C 5.524028 7.719122 2.868564 4.831018 6.637091 26 C 4.021412 4.364864 4.421134 11.334529 4.650564 27 C 4.394385 4.472692 5.177849 11.501457 4.773207 28 C 5.479370 5.048211 6.527237 12.815010 5.620173 29 C 6.171164 5.505043 7.201903 13.905284 6.293840 30 C 5.912362 5.413600 6.682973 13.777341 6.200934 31 C 4.906361 4.863342 5.357874 12.558188 5.428988 32 H 2.100056 2.150204 6.349334 9.637502 1.081869 33 H 3.230329 2.148746 6.152368 12.268410 3.145471 34 H 3.248437 5.030590 1.906784 8.154845 4.387938 35 H 5.082395 6.124572 3.320332 10.940561 6.138305 36 H 6.897447 8.927071 3.349455 7.711953 8.197795 37 H 6.904343 9.111127 4.070493 5.633813 8.107948 38 H 8.087563 10.318819 5.832858 3.490744 9.126936 39 H 6.613394 8.667489 4.889218 3.492299 7.471451 40 H 5.113060 7.201636 2.522515 5.645402 6.202683 41 H 4.184843 4.541417 4.920727 10.693348 4.577307 42 H 7.118686 6.230746 8.275335 14.906966 7.118936 43 H 6.709239 6.084532 7.444350 14.690375 6.970290 44 H 3.258949 3.956284 4.079001 10.960761 4.115957 45 H 2.519134 4.185855 2.757199 9.204244 3.748104 46 H 5.633917 6.956404 2.988248 9.634291 6.660908 47 H 6.633356 7.914317 3.470629 10.544088 7.737803 48 H 6.078322 6.932712 4.177623 11.322395 6.977936 11 12 13 14 15 11 C 0.000000 12 C 2.521366 0.000000 13 C 3.378892 1.552455 0.000000 14 C 4.787523 2.541768 1.563833 0.000000 15 C 5.882483 3.914391 2.559758 1.532958 0.000000 16 C 5.445180 2.966189 2.519266 1.503291 2.479121 17 C 7.208686 4.784791 4.812593 3.912411 4.668595 18 C 6.666473 4.378732 4.263537 3.667524 4.343954 19 C 10.363263 8.954495 8.917241 8.913918 9.259912 20 C 7.379803 5.356723 5.274960 4.929871 5.476051 21 C 8.369773 6.399829 6.520164 6.141486 6.765423 22 C 9.247701 7.477953 7.585776 7.339264 7.881500 23 C 9.246514 7.666590 7.618480 7.537503 7.930759 24 C 8.360254 6.822599 6.587759 6.594338 6.871008 25 C 7.384738 5.625399 5.333084 5.232878 5.560783 26 C 3.299674 2.514505 1.523696 2.534638 2.994616 27 C 3.721359 3.582307 2.532717 3.619876 3.661550 28 C 4.383747 4.722570 3.807082 4.766930 4.654148 29 C 4.688266 5.081712 4.350896 5.121701 5.092942 30 C 4.354914 4.392950 3.848446 4.419963 4.633659 31 C 3.664016 3.108719 2.562141 3.123197 3.612856 32 H 3.130299 4.456323 5.211922 6.627319 7.627153 33 H 1.081151 2.856267 3.583545 4.860773 5.903053 34 H 4.390775 2.659814 1.921673 2.471920 3.065193 35 H 4.900749 2.735866 2.167438 1.093529 2.154025 36 H 8.128568 5.743505 5.872213 4.948736 5.667712 37 H 8.614420 6.554647 6.812868 6.307404 7.041882 38 H 10.085822 8.339799 8.547934 8.270216 8.859861 39 H 8.608392 7.279063 6.928995 7.070707 7.214039 40 H 6.834706 5.138024 4.616338 4.609200 4.789756 41 H 4.013345 3.823206 2.724364 3.860162 3.813866 42 H 5.520531 6.129686 5.434763 6.172573 6.057103 43 H 5.001724 5.073851 4.697753 5.095024 5.346627 44 H 2.720343 1.091206 2.188567 2.811204 4.221849 45 H 3.300048 1.091380 2.176309 2.731680 4.175171 46 H 6.065818 4.219589 2.782096 2.168171 1.092518 47 H 6.834436 4.707323 3.511098 2.170319 1.092892 48 H 5.862994 4.237131 2.827412 2.173631 1.092762 16 17 18 19 20 16 C 0.000000 17 C 2.430870 0.000000 18 C 2.227466 1.371080 0.000000 19 C 7.735074 6.606683 5.695867 0.000000 20 C 3.594608 2.534223 1.468792 4.227164 0.000000 21 C 4.718840 3.026140 2.501266 3.715867 1.402408 22 C 5.974869 4.403261 3.772127 2.451078 2.423291 23 C 6.322650 5.202870 4.267122 1.428754 2.798410 24 C 5.541517 4.941481 3.762382 2.451224 2.423707 25 C 4.158562 3.761687 2.485256 3.716635 1.401809 26 C 3.860910 6.241385 5.749119 10.280349 6.755277 27 C 4.868662 7.230848 6.545171 10.512620 7.360168 28 C 6.122995 8.523564 7.897898 11.847229 8.739906 29 C 6.573722 8.984356 8.545606 12.897868 9.538611 30 C 5.869005 8.214911 7.958495 12.718736 9.087418 31 C 4.527679 6.853326 6.606332 11.478682 7.759431 32 H 6.765195 7.942887 7.052985 8.884808 7.144744 33 H 5.722213 7.619904 7.212594 11.278003 8.074325 34 H 2.425303 4.172751 3.156645 7.092525 3.768640 35 H 2.118926 4.262099 4.330121 9.796377 5.699208 36 H 3.489716 1.080636 2.215166 6.602916 2.938982 37 H 4.824613 2.738600 2.728000 4.581678 2.162578 38 H 6.862329 5.066614 4.646232 2.673817 3.406744 39 H 6.184084 5.880752 4.632074 2.674497 3.407257 40 H 3.780867 4.032615 2.685930 4.591153 2.151844 41 H 4.885491 7.126707 6.265422 9.747484 6.893688 42 H 7.638097 10.051224 9.622233 13.915522 10.609112 43 H 6.514685 8.776732 8.661389 13.613641 9.865042 44 H 3.378741 5.136956 5.001756 9.868591 6.120154 45 H 2.553898 3.922653 3.530510 8.114466 4.472411 46 H 2.763914 4.791446 4.184198 8.570317 5.081281 47 H 2.688897 4.478756 4.393772 9.433989 5.581213 48 H 3.434321 5.703081 5.400188 10.237506 6.523470 21 22 23 24 25 21 C 0.000000 22 C 1.384571 0.000000 23 C 2.410248 1.402069 0.000000 24 C 2.789611 2.427554 1.401031 0.000000 25 C 2.415063 2.789331 2.410075 1.385598 0.000000 26 C 8.027794 9.068095 9.021196 7.913400 6.703721 27 C 8.692052 9.598851 9.352157 8.130681 7.046922 28 C 10.074933 10.981930 10.710951 9.467690 8.408422 29 C 10.837168 11.843776 11.699149 10.510673 9.370122 30 C 10.320424 11.426970 11.445264 10.351538 9.122025 31 C 8.966829 10.097242 10.176935 9.135578 7.874292 32 H 7.922833 8.369266 8.093462 7.326383 6.821100 33 H 9.091237 10.054222 10.110922 9.208014 8.152252 34 H 5.099675 5.993870 5.839356 4.722664 3.529239 35 H 6.799300 8.068647 8.396958 7.541307 6.166976 36 H 2.929362 4.249284 5.271392 5.285602 4.289381 37 H 1.085052 2.132805 3.388620 3.874438 3.403355 38 H 2.146748 1.084636 2.158926 3.409880 3.873939 39 H 3.874379 3.410182 2.158089 1.084777 2.147965 40 H 3.396898 3.873550 3.393738 2.142625 1.084246 41 H 8.243377 9.035561 8.657537 7.383895 6.401381 42 H 11.914570 12.910152 12.736659 11.527615 10.409002 43 H 11.051578 12.210295 12.311615 11.263819 10.001701 44 H 7.084188 8.240767 8.551557 7.775606 6.540966 45 H 5.413174 6.511804 6.807950 6.089294 4.900658 46 H 6.436813 7.424432 7.303956 6.148627 4.918116 47 H 6.777024 7.933910 8.089861 7.126934 5.814763 48 H 7.827977 8.930887 8.930949 7.819575 6.537545 26 27 28 29 30 26 C 0.000000 27 C 1.395092 0.000000 28 C 2.408719 1.386098 0.000000 29 C 2.827312 2.429352 1.385735 0.000000 30 C 2.444331 2.786245 2.382067 1.390793 0.000000 31 C 1.396013 2.380245 2.723237 2.395608 1.384957 32 H 5.620667 5.604847 6.424525 7.188508 7.201730 33 H 3.145188 3.664564 4.073417 4.066974 3.594476 34 H 3.193595 3.609810 4.994409 5.875878 5.631936 35 H 2.761981 4.039759 4.996874 5.053235 4.099920 36 H 7.295852 8.307240 9.594840 10.025155 9.211139 37 H 8.331780 9.137314 10.507129 11.155615 10.514368 38 H 10.046703 10.623068 12.008298 12.840661 12.377696 39 H 8.136066 8.168316 9.451021 10.586515 10.569394 40 H 5.884346 6.110829 7.449793 8.460635 8.304643 41 H 2.146905 1.082843 2.148098 3.405003 3.869004 42 H 3.911267 3.405837 2.148185 1.084152 2.164173 43 H 3.411596 3.870129 3.379953 2.164166 1.084415 44 H 2.740689 3.989847 4.928214 4.984408 4.049922 45 H 3.459864 4.486712 5.711570 6.135045 5.430996 46 H 3.320360 3.650838 4.731939 5.437196 5.219932 47 H 4.004037 4.723407 5.635644 5.956490 5.402031 48 H 2.662907 3.188123 3.924375 4.232217 3.844115 31 32 33 34 35 31 C 0.000000 32 H 6.467402 0.000000 33 H 3.096126 4.161605 0.000000 34 H 4.431364 5.019313 4.966359 0.000000 35 H 2.828718 7.117271 4.768725 3.475875 0.000000 36 H 7.851604 8.748737 8.544585 5.215331 5.205581 37 H 9.137431 8.384541 9.270119 5.628837 6.812231 38 H 11.031964 9.126992 10.895721 7.017993 8.937140 39 H 9.430838 7.374687 9.481635 5.011373 8.079771 40 H 7.116351 6.454122 7.563786 2.743444 5.626044 41 H 3.368811 5.265171 4.226495 3.170884 4.520399 42 H 3.389570 7.969186 4.833999 6.930085 6.060186 43 H 2.135709 7.991597 4.099907 6.552858 4.571888 44 H 2.805730 5.153433 2.679158 3.640770 2.558034 45 H 4.104004 4.597475 3.787497 2.553690 3.023406 46 H 4.244753 7.404127 6.241271 2.642554 3.062101 47 H 4.423997 8.586080 6.822055 3.873865 2.512951 48 H 3.061781 7.872049 5.724068 3.740088 2.475297 36 37 38 39 40 36 H 0.000000 37 H 2.308757 0.000000 38 H 4.709113 2.457015 0.000000 39 H 6.299801 4.959176 4.305465 0.000000 40 H 4.761560 4.299967 4.958169 2.472682 0.000000 41 H 8.203784 8.799615 10.081625 7.319584 5.420099 42 H 11.088110 12.238817 13.912313 11.561983 9.479311 43 H 9.723834 11.162251 13.129717 11.533917 9.226074 44 H 6.028715 7.097537 9.048853 8.290089 6.098870 45 H 4.828787 5.517895 7.331335 6.660056 4.588949 46 H 5.802302 6.871289 8.449312 6.376579 4.039918 47 H 5.368729 6.960945 8.862494 7.546894 5.158891 48 H 6.699330 8.106827 9.919967 8.085627 5.700237 41 42 43 44 45 41 H 0.000000 42 H 4.290410 0.000000 43 H 4.952963 2.522273 0.000000 44 H 4.475880 5.984311 4.528386 0.000000 45 H 4.562703 7.194032 6.082171 1.772396 0.000000 46 H 3.490332 6.392442 6.055108 4.762122 4.403386 47 H 4.892073 6.870557 5.981751 4.905256 4.821907 48 H 3.551760 5.129166 4.541189 4.412451 4.735732 46 47 48 46 H 0.000000 47 H 1.775503 0.000000 48 H 1.775002 1.771221 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303090 0.0724833 0.0656485 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0500861179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.001740 0.001005 -0.001136 Rot= 1.000000 -0.000034 -0.000009 0.000046 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2269 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2810 2688. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085545 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005314 0.000115233 0.000035190 2 9 0.000014308 0.000009835 -0.000012031 3 9 0.000029904 -0.000008688 -0.000016988 4 8 0.000005913 0.000018747 -0.000004361 5 7 -0.000118414 0.000060784 -0.000048901 6 7 0.000029550 0.000086341 -0.000036646 7 7 0.000013504 0.000016305 0.000078145 8 7 -0.000067195 0.000044229 0.000005014 9 7 -0.000014074 -0.000026239 0.000001131 10 6 0.000126246 -0.000048421 0.000028642 11 6 -0.000048872 -0.000105775 -0.000010640 12 6 0.000005634 -0.000074105 -0.000021844 13 6 -0.000033416 0.000076525 -0.000043720 14 6 -0.000041232 -0.000044427 0.000003184 15 6 0.000040766 0.000007593 -0.000005123 16 6 0.000078334 -0.000080364 -0.000043153 17 6 -0.000010558 -0.000074726 -0.000055928 18 6 0.000031829 0.000017821 0.000055388 19 6 0.000044265 0.000036290 0.000008668 20 6 0.000005849 0.000007551 0.000014877 21 6 0.000004563 -0.000007273 -0.000063478 22 6 0.000056423 -0.000027884 -0.000012953 23 6 -0.000045799 -0.000007062 0.000009387 24 6 0.000000894 -0.000014681 0.000034409 25 6 -0.000040437 0.000027388 0.000015494 26 6 -0.000005481 -0.000035875 0.000023480 27 6 0.000006185 0.000012578 -0.000007158 28 6 -0.000045046 0.000012203 0.000060309 29 6 0.000005056 -0.000008827 -0.000014616 30 6 0.000007017 0.000000462 -0.000018546 31 6 -0.000003397 0.000018276 0.000050172 32 1 0.000014692 0.000009596 0.000002107 33 1 -0.000017517 0.000001512 0.000001621 34 1 0.000002892 -0.000013922 -0.000003089 35 1 0.000001819 -0.000013436 0.000005345 36 1 0.000008344 -0.000005656 -0.000007240 37 1 -0.000001401 -0.000003137 -0.000003215 38 1 0.000010051 -0.000003971 -0.000009696 39 1 -0.000012317 0.000002495 0.000013163 40 1 -0.000014256 0.000008413 -0.000002367 41 1 0.000008229 -0.000003504 -0.000009707 42 1 -0.000001977 0.000002100 0.000003477 43 1 0.000001712 0.000001232 0.000001253 44 1 0.000000507 0.000009044 -0.000020315 45 1 0.000009069 0.000013585 0.000017425 46 1 -0.000015912 -0.000001693 -0.000007872 47 1 -0.000019247 -0.000010271 0.000000053 48 1 -0.000001694 0.000003800 0.000011646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126246 RMS 0.000034869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100079 RMS 0.000021377 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= -5.23D-07 DEPred=-8.24D-07 R= 6.35D-01 Trust test= 6.35D-01 RLast= 1.32D-02 DXMaxT set to 1.06D-01 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00226 0.00301 0.00338 0.00678 0.00814 Eigenvalues --- 0.00945 0.01141 0.01284 0.01583 0.01626 Eigenvalues --- 0.01802 0.01872 0.02054 0.02072 0.02080 Eigenvalues --- 0.02140 0.02146 0.02163 0.02183 0.02183 Eigenvalues --- 0.02188 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02255 0.02263 0.02269 0.02277 Eigenvalues --- 0.02393 0.02483 0.02504 0.02735 0.03116 Eigenvalues --- 0.04036 0.04495 0.04671 0.05131 0.05429 Eigenvalues --- 0.05575 0.05627 0.05891 0.05989 0.06359 Eigenvalues --- 0.06879 0.08275 0.08540 0.09608 0.12748 Eigenvalues --- 0.15600 0.15742 0.15828 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16026 0.16195 0.16886 0.18214 Eigenvalues --- 0.18877 0.19356 0.21212 0.22027 0.22084 Eigenvalues --- 0.22389 0.22883 0.22931 0.23419 0.23663 Eigenvalues --- 0.23921 0.24600 0.24894 0.24908 0.24980 Eigenvalues --- 0.25027 0.25106 0.25229 0.25806 0.26221 Eigenvalues --- 0.27687 0.27867 0.29296 0.30066 0.30656 Eigenvalues --- 0.31408 0.32994 0.33730 0.34372 0.34466 Eigenvalues --- 0.34526 0.34592 0.34710 0.34790 0.35329 Eigenvalues --- 0.35419 0.35451 0.35483 0.35487 0.35506 Eigenvalues --- 0.35665 0.35825 0.35883 0.35988 0.36236 Eigenvalues --- 0.38978 0.40131 0.41002 0.41727 0.42450 Eigenvalues --- 0.43015 0.43150 0.45501 0.46370 0.46711 Eigenvalues --- 0.46868 0.46949 0.47265 0.47495 0.47700 Eigenvalues --- 0.47925 0.48139 0.50297 0.50714 0.52252 Eigenvalues --- 0.52916 0.53928 0.54451 0.56767 0.60030 Eigenvalues --- 0.63300 0.66089 1.26296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.04371197D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90281 0.55929 -0.15031 -0.68815 0.22990 RFO-DIIS coefs: 0.50936 -0.07390 -0.18203 -0.08754 -0.01942 Iteration 1 RMS(Cart)= 0.00266237 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27806 0.00002 -0.00000 0.00008 0.00007 3.27814 R2 3.23736 0.00001 0.00004 0.00000 0.00005 3.23740 R3 2.55642 -0.00002 0.00011 -0.00010 0.00001 2.55643 R4 2.53761 0.00004 -0.00009 0.00013 0.00004 2.53765 R5 2.65009 0.00000 -0.00029 0.00026 -0.00003 2.65006 R6 1.84670 0.00000 -0.00025 0.00008 -0.00018 1.84652 R7 2.54820 0.00008 0.00009 -0.00004 0.00005 2.54825 R8 2.54107 -0.00008 0.00002 -0.00007 -0.00005 2.54102 R9 2.73004 0.00001 -0.00013 0.00012 -0.00001 2.73003 R10 2.49599 -0.00000 0.00004 -0.00004 -0.00001 2.49599 R11 2.56471 -0.00001 -0.00010 0.00009 -0.00000 2.56471 R12 2.49694 0.00010 0.00004 0.00002 0.00005 2.49699 R13 2.46494 -0.00003 -0.00005 -0.00001 -0.00006 2.46488 R14 2.60308 0.00001 -0.00001 0.00003 0.00002 2.60309 R15 2.19671 0.00000 -0.00006 0.00007 0.00000 2.19671 R16 2.04444 0.00001 0.00003 -0.00002 0.00001 2.04445 R17 2.04308 0.00001 0.00003 -0.00002 0.00002 2.04310 R18 2.93371 -0.00003 -0.00008 -0.00004 -0.00012 2.93360 R19 2.06208 0.00001 0.00008 -0.00006 0.00002 2.06210 R20 2.06241 0.00001 0.00008 -0.00005 0.00003 2.06244 R21 2.95522 0.00002 -0.00020 0.00019 -0.00001 2.95520 R22 2.87937 -0.00005 0.00008 -0.00023 -0.00014 2.87922 R23 2.89687 0.00000 -0.00002 0.00001 -0.00001 2.89686 R24 2.84081 -0.00001 0.00004 -0.00011 -0.00007 2.84074 R25 2.06647 -0.00001 0.00007 -0.00007 0.00000 2.06647 R26 2.06456 -0.00001 0.00001 -0.00003 -0.00003 2.06453 R27 2.06527 0.00002 0.00002 0.00002 0.00004 2.06530 R28 2.06502 -0.00001 0.00001 -0.00003 -0.00001 2.06501 R29 2.59097 -0.00001 0.00001 -0.00001 -0.00000 2.59096 R30 2.04211 -0.00001 0.00001 -0.00003 -0.00002 2.04209 R31 2.77561 0.00000 -0.00005 0.00009 0.00003 2.77565 R32 2.69995 0.00002 0.00011 -0.00007 0.00003 2.69998 R33 2.65017 -0.00004 -0.00007 0.00001 -0.00006 2.65011 R34 2.64903 -0.00005 -0.00008 0.00003 -0.00005 2.64898 R35 2.61646 0.00004 -0.00004 0.00008 0.00004 2.61650 R36 2.05045 -0.00000 0.00003 -0.00004 -0.00000 2.05045 R37 2.64953 -0.00006 -0.00004 -0.00004 -0.00008 2.64945 R38 2.04967 -0.00001 0.00002 -0.00004 -0.00002 2.04965 R39 2.64756 -0.00003 -0.00005 0.00001 -0.00004 2.64752 R40 2.61840 0.00003 -0.00003 0.00007 0.00004 2.61844 R41 2.04993 -0.00002 0.00002 -0.00005 -0.00003 2.04991 R42 2.04893 -0.00000 0.00001 -0.00002 -0.00000 2.04892 R43 2.63634 -0.00000 -0.00004 0.00003 -0.00000 2.63634 R44 2.63808 -0.00000 0.00005 -0.00009 -0.00004 2.63804 R45 2.61935 -0.00003 0.00003 -0.00008 -0.00005 2.61930 R46 2.04628 0.00000 -0.00002 0.00003 0.00000 2.04628 R47 2.61866 -0.00001 -0.00005 0.00005 0.00000 2.61866 R48 2.62822 -0.00000 0.00004 -0.00004 -0.00001 2.62821 R49 2.04875 -0.00000 -0.00002 0.00002 -0.00001 2.04874 R50 2.61719 0.00002 -0.00005 0.00008 0.00002 2.61721 R51 2.04925 -0.00000 0.00002 -0.00002 -0.00000 2.04925 A1 1.56494 -0.00001 0.00011 -0.00016 -0.00005 1.56489 A2 1.85602 0.00002 -0.00016 0.00036 0.00021 1.85623 A3 1.91406 -0.00005 -0.00025 0.00018 -0.00007 1.91399 A4 2.11146 0.00004 0.00038 -0.00028 0.00009 2.11155 A5 2.25711 0.00001 -0.00011 0.00009 -0.00002 2.25709 A6 1.78766 0.00009 0.00042 -0.00029 0.00013 1.78778 A7 1.78456 0.00005 0.00035 -0.00028 0.00008 1.78464 A8 1.95974 0.00003 0.00004 0.00003 0.00006 1.95980 A9 2.01031 -0.00009 -0.00046 0.00033 -0.00013 2.01018 A10 2.12138 0.00006 0.00025 -0.00015 0.00009 2.12148 A11 2.15147 0.00004 0.00021 -0.00018 0.00003 2.15150 A12 1.92818 0.00000 -0.00006 0.00006 0.00000 1.92818 A13 2.14586 -0.00001 0.00010 -0.00010 -0.00001 2.14586 A14 2.20909 0.00001 -0.00004 0.00004 0.00000 2.20909 A15 1.96603 0.00001 0.00007 -0.00005 0.00003 1.96606 A16 1.89922 -0.00001 -0.00013 -0.00010 -0.00023 1.89900 A17 1.85907 -0.00001 0.00011 -0.00002 0.00009 1.85915 A18 1.92936 -0.00001 -0.00013 0.00002 -0.00011 1.92925 A19 1.91237 0.00002 -0.00001 0.00016 0.00015 1.91252 A20 1.89536 0.00001 0.00010 -0.00002 0.00008 1.89544 A21 1.91728 0.00001 0.00008 -0.00007 0.00001 1.91729 A22 1.92678 -0.00001 -0.00004 0.00005 0.00002 1.92680 A23 1.87219 -0.00002 -0.00028 0.00016 -0.00012 1.87207 A24 1.90766 -0.00000 0.00000 0.00003 0.00004 1.90769 A25 1.91377 -0.00002 0.00025 -0.00023 0.00003 1.91380 A26 1.92595 0.00003 -0.00002 0.00005 0.00003 1.92598 A27 1.94595 0.00001 0.00003 0.00000 0.00003 1.94599 A28 1.92737 -0.00001 0.00048 -0.00055 -0.00008 1.92730 A29 1.88480 0.00000 -0.00039 0.00038 -0.00001 1.88479 A30 1.91060 0.00001 -0.00033 0.00037 0.00004 1.91065 A31 1.90321 -0.00001 0.00002 -0.00007 -0.00005 1.90316 A32 1.89078 -0.00000 0.00019 -0.00014 0.00006 1.89083 A33 1.92361 0.00002 -0.00017 0.00029 0.00012 1.92373 A34 1.92619 0.00000 0.00003 -0.00009 -0.00006 1.92613 A35 1.93091 -0.00001 0.00017 -0.00019 -0.00002 1.93089 A36 1.89663 -0.00001 -0.00005 0.00000 -0.00005 1.89659 A37 1.89601 -0.00000 -0.00008 0.00008 0.00000 1.89601 A38 1.88962 0.00000 0.00009 -0.00009 0.00000 1.88962 A39 1.98250 -0.00001 -0.00009 0.00009 -0.00000 1.98250 A40 2.14380 -0.00004 0.00013 -0.00019 -0.00007 2.14373 A41 2.15658 0.00005 -0.00003 0.00012 0.00009 2.15667 A42 1.92736 0.00002 -0.00016 0.00021 0.00005 1.92741 A43 2.10647 -0.00000 0.00008 -0.00007 0.00002 2.10649 A44 2.24908 -0.00002 0.00009 -0.00013 -0.00004 2.24903 A45 1.99015 -0.00003 0.00009 -0.00017 -0.00007 1.99008 A46 2.08839 0.00001 -0.00010 0.00012 0.00002 2.08841 A47 2.20455 0.00002 0.00000 0.00004 0.00005 2.20460 A48 2.11481 0.00003 0.00008 0.00005 0.00013 2.11494 A49 2.09303 -0.00001 -0.00006 0.00001 -0.00005 2.09297 A50 2.07535 -0.00002 -0.00002 -0.00006 -0.00008 2.07528 A51 2.10837 0.00001 0.00001 0.00004 0.00004 2.10842 A52 2.09856 -0.00001 -0.00002 0.00000 -0.00002 2.09854 A53 2.07610 -0.00000 0.00002 -0.00004 -0.00002 2.07608 A54 2.09000 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0.00003 0.00045 0.00270 D25 3.13329 0.00000 0.00050 -0.00040 0.00010 3.13339 D26 -0.00914 0.00004 0.00014 0.00080 0.00093 -0.00820 D27 -3.12477 0.00002 -0.00001 0.00012 0.00012 -3.12465 D28 0.01377 0.00000 0.00023 -0.00010 0.00013 0.01390 D29 -3.14142 -0.00001 -0.00023 -0.00010 -0.00033 3.14144 D30 0.92483 0.00000 0.00041 0.00076 0.00117 0.92600 D31 3.04135 -0.00000 0.00041 0.00080 0.00122 3.04257 D32 -1.12853 0.00003 0.00055 0.00074 0.00129 -1.12724 D33 3.05374 -0.00001 0.00020 0.00061 0.00081 3.05455 D34 -1.11293 -0.00001 0.00021 0.00066 0.00086 -1.11207 D35 1.00037 0.00001 0.00034 0.00060 0.00094 1.00131 D36 -1.14121 -0.00000 0.00023 0.00070 0.00094 -1.14027 D37 0.97531 -0.00000 0.00024 0.00075 0.00099 0.97630 D38 3.08862 0.00002 0.00038 0.00069 0.00107 3.08968 D39 -1.05399 0.00000 0.00032 -0.00017 0.00015 -1.05383 D40 1.07418 0.00001 0.00026 -0.00008 0.00018 1.07436 D41 3.13868 0.00000 0.00053 -0.00033 0.00020 3.13888 D42 3.11845 -0.00001 0.00025 -0.00014 0.00011 3.11856 D43 -1.03657 0.00000 0.00018 -0.00005 0.00013 -1.03644 D44 1.02793 -0.00001 0.00045 -0.00030 0.00015 1.02808 D45 1.01256 -0.00001 -0.00006 0.00009 0.00003 1.01259 D46 3.14073 0.00001 -0.00012 0.00018 0.00005 3.14078 D47 -1.07796 -0.00000 0.00015 -0.00008 0.00007 -1.07788 D48 -0.01260 0.00001 -0.00013 0.00034 0.00021 -0.01239 D49 -3.13898 0.00002 -0.00032 0.00065 0.00033 -3.13865 D50 2.06870 0.00000 -0.00006 0.00022 0.00016 2.06886 D51 -1.05768 0.00001 -0.00025 0.00053 0.00028 -1.05739 D52 -2.11226 0.00001 0.00009 0.00015 0.00024 -2.11201 D53 1.04455 0.00002 -0.00009 0.00046 0.00036 1.04491 D54 1.00638 0.00000 0.00003 0.00045 0.00047 1.00686 D55 3.10137 0.00000 -0.00012 0.00058 0.00046 3.10183 D56 -1.09087 -0.00000 0.00013 0.00028 0.00041 -1.09046 D57 -1.13145 0.00000 -0.00037 0.00089 0.00052 -1.13093 D58 0.96354 0.00000 -0.00052 0.00102 0.00050 0.96404 D59 3.05449 -0.00000 -0.00027 0.00072 0.00045 3.05494 D60 3.08599 0.00000 -0.00042 0.00088 0.00045 3.08644 D61 -1.10220 0.00001 -0.00057 0.00101 0.00043 -1.10177 D62 0.98874 -0.00000 -0.00032 0.00071 0.00039 0.98913 D63 2.36837 -0.00003 -0.00280 -0.00022 -0.00301 2.36535 D64 -0.80153 -0.00001 -0.00264 0.00052 -0.00213 -0.80366 D65 -1.76594 -0.00002 -0.00266 -0.00034 -0.00299 -1.76893 D66 1.34734 0.00000 -0.00251 0.00040 -0.00211 1.34524 D67 0.30753 -0.00002 -0.00271 -0.00028 -0.00299 0.30454 D68 -2.86237 0.00000 -0.00256 0.00045 -0.00210 -2.86448 D69 -0.01199 -0.00005 -0.00049 -0.00063 -0.00112 -0.01311 D70 -3.13892 -0.00003 0.00001 -0.00064 -0.00063 -3.13954 D71 3.10407 -0.00000 -0.00014 0.00014 0.00001 3.10407 D72 -0.02286 0.00001 0.00036 0.00014 0.00050 -0.02236 D73 2.86915 0.00002 0.00094 0.00081 0.00175 2.87091 D74 -0.27347 0.00002 0.00075 0.00092 0.00168 -0.27180 D75 -0.28785 0.00001 0.00042 0.00082 0.00123 -0.28662 D76 2.85270 0.00000 0.00023 0.00093 0.00115 2.85386 D77 3.13035 0.00000 -0.00021 0.00018 -0.00003 3.13032 D78 -0.02979 0.00000 -0.00022 0.00021 -0.00001 -0.02980 D79 -0.01022 0.00000 -0.00002 0.00007 0.00005 -0.01017 D80 3.11282 0.00000 -0.00003 0.00010 0.00007 3.11289 D81 -3.13356 0.00000 0.00021 -0.00013 0.00008 -3.13347 D82 -0.00054 0.00000 0.00027 -0.00011 0.00016 -0.00038 D83 0.00702 -0.00000 0.00002 -0.00002 0.00000 0.00703 D84 3.14004 -0.00000 0.00009 -0.00000 0.00008 3.14012 D85 0.00640 -0.00000 -0.00001 -0.00005 -0.00006 0.00634 D86 3.13860 -0.00000 0.00002 -0.00006 -0.00004 3.13855 D87 -3.11688 -0.00000 -0.00000 -0.00008 -0.00008 -3.11696 D88 0.01532 -0.00000 0.00003 -0.00010 -0.00006 0.01526 D89 3.13884 -0.00000 0.00011 -0.00011 0.00001 3.13885 D90 0.00072 -0.00000 0.00005 -0.00003 0.00002 0.00074 D91 0.00661 -0.00000 0.00008 -0.00009 -0.00001 0.00660 D92 -3.13152 -0.00000 0.00002 -0.00001 0.00000 -3.13151 D93 3.14120 0.00000 -0.00012 0.00016 0.00004 3.14125 D94 0.00337 0.00000 -0.00012 0.00009 -0.00002 0.00335 D95 -0.00386 0.00000 -0.00005 0.00008 0.00003 -0.00383 D96 3.14149 0.00000 -0.00005 0.00002 -0.00004 3.14146 D97 -0.00008 -0.00000 0.00002 -0.00006 -0.00004 -0.00012 D98 -3.13305 -0.00000 -0.00005 -0.00007 -0.00012 -3.13317 D99 3.13774 0.00000 0.00002 0.00001 0.00003 3.13777 D100 0.00477 0.00000 -0.00005 -0.00001 -0.00005 0.00472 D101 -3.12667 0.00000 -0.00017 0.00013 -0.00005 -3.12671 D102 0.01475 0.00001 -0.00039 0.00036 -0.00003 0.01473 D103 0.00054 -0.00001 0.00000 -0.00017 -0.00016 0.00038 D104 -3.14122 -0.00001 -0.00021 0.00007 -0.00014 -3.14137 D105 -0.01186 0.00000 0.00023 -0.00032 -0.00009 -0.01196 D106 3.12668 -0.00000 0.00015 0.00000 0.00015 3.12682 D107 -3.13871 0.00001 0.00005 -0.00003 0.00002 -3.13869 D108 -0.00017 0.00001 -0.00003 0.00030 0.00027 0.00009 D109 3.14079 0.00000 -0.00003 0.00005 0.00002 3.14081 D110 -0.00055 0.00000 0.00008 -0.00013 -0.00005 -0.00061 D111 -0.00063 -0.00000 0.00018 -0.00019 -0.00000 -0.00063 D112 3.14121 -0.00000 0.00029 -0.00037 -0.00007 3.14114 D113 -3.14118 0.00000 -0.00002 0.00013 0.00010 -3.14108 D114 0.00047 -0.00000 0.00006 -0.00007 -0.00002 0.00046 D115 0.00016 0.00001 -0.00013 0.00031 0.00018 0.00034 D116 -3.14136 0.00000 -0.00005 0.00011 0.00006 -3.14131 D117 0.00021 -0.00000 0.00010 -0.00018 -0.00008 0.00014 D118 -3.14066 -0.00001 0.00009 -0.00019 -0.00009 -3.14075 D119 -3.14145 0.00000 0.00002 0.00002 0.00004 -3.14140 D120 0.00087 -0.00000 0.00002 0.00001 0.00003 0.00090 D121 3.13838 -0.00001 -0.00010 0.00019 0.00009 3.13847 D122 -0.00021 -0.00000 -0.00002 -0.00013 -0.00015 -0.00035 D123 -0.00392 -0.00000 -0.00009 0.00020 0.00011 -0.00381 D124 3.14068 -0.00000 -0.00001 -0.00012 -0.00013 3.14055 Item Value Threshold Converged? Maximum Force 0.000100 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.012938 0.000006 NO RMS Displacement 0.002663 0.000004 NO Predicted change in Energy=-5.002335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965498 7.972146 6.693222 2 9 0 -1.996147 10.814520 2.800870 3 9 0 2.385767 9.363100 -0.037019 4 8 0 1.080985 8.426100 4.477960 5 7 0 1.112539 11.202381 5.091507 6 7 0 2.121462 10.929652 5.943612 7 7 0 2.693902 12.619736 4.555266 8 7 0 -0.489430 7.381110 6.490094 9 7 0 3.765679 4.215626 11.972038 10 6 0 3.042942 11.804314 5.582499 11 6 0 1.470884 12.206995 4.272713 12 6 0 -0.110171 10.433324 5.116185 13 6 0 -0.055364 9.193390 4.183727 14 6 0 -1.352920 8.342489 4.378324 15 6 0 -1.366124 7.119006 3.454820 16 6 0 -1.476060 7.892918 5.807483 17 6 0 -2.184822 7.273430 8.048677 18 6 0 -0.864829 7.030791 7.768316 19 6 0 2.980734 4.695223 11.261312 20 6 0 0.123076 6.437554 8.679094 21 6 0 -0.113833 6.364674 10.059391 22 6 0 0.817074 5.791825 10.909306 23 6 0 2.015511 5.284262 10.387949 24 6 0 2.267764 5.358654 9.011845 25 6 0 1.327096 5.930836 8.170602 26 6 0 0.068321 9.647149 2.734514 27 6 0 1.184730 9.290819 1.977589 28 6 0 1.298886 9.722003 0.665244 29 6 0 0.334554 10.507741 0.054554 30 6 0 -0.783959 10.870221 0.797407 31 6 0 -0.896151 10.438974 2.108734 32 1 0 3.999557 11.858783 6.084871 33 1 0 0.817996 12.603208 3.507430 34 1 0 0.899821 7.981248 5.328891 35 1 0 -2.211568 8.977102 4.142109 36 1 0 -2.735104 7.064018 8.954817 37 1 0 -1.026598 6.774181 10.479507 38 1 0 0.626582 5.742340 11.975927 39 1 0 3.195302 4.965836 8.609253 40 1 0 1.516962 5.982303 7.104354 41 1 0 1.958074 8.677164 2.422474 42 1 0 0.457907 10.826043 -0.974449 43 1 0 -1.571150 11.482965 0.372166 44 1 0 -0.940855 11.084375 4.838973 45 1 0 -0.251833 10.108648 6.148496 46 1 0 -0.484849 6.499348 3.636326 47 1 0 -2.260242 6.516707 3.634389 48 1 0 -1.365959 7.427778 2.406597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916212 0.000000 3 F 8.710162 5.418616 0.000000 4 O 4.635460 4.240981 4.792228 0.000000 5 N 5.443371 3.880900 5.595162 2.843444 0.000000 6 N 5.931771 5.181195 6.188044 3.081963 1.348477 7 N 7.628877 5.322901 5.638235 4.493780 2.190242 8 N 2.553722 5.260121 7.402584 2.758060 4.373152 9 N 9.342702 12.682837 13.138420 9.005381 10.158524 10 C 7.212529 5.840340 6.162012 4.059755 2.080830 11 C 6.593504 4.015671 5.243905 3.806483 1.344650 12 C 4.086237 3.010465 5.824998 2.419738 1.444672 13 C 4.032106 2.882186 4.878792 1.402354 2.494817 14 C 2.845402 3.002172 5.874919 2.437379 3.842669 15 C 3.711212 3.805444 5.595139 2.956967 5.049403 16 C 1.734714 4.224449 7.157747 2.930938 4.262161 17 C 1.713160 6.333592 9.520266 4.974351 5.920650 18 C 2.540627 6.346023 8.770935 4.069340 5.336427 19 C 8.183113 11.566945 12.239090 7.971346 9.159681 20 C 3.979693 7.629054 9.468326 4.745675 6.045940 21 C 4.695429 8.719539 10.824789 6.068727 7.041823 22 C 6.069351 9.944266 11.620535 6.954946 7.950359 23 C 6.759155 10.209844 11.200623 6.758140 7.993234 24 C 6.292328 9.301807 9.896032 5.601230 7.131111 25 C 4.977545 7.983003 8.959144 4.463465 6.108686 26 C 5.261280 2.372590 3.623897 2.357129 3.010740 27 C 6.418761 3.621800 2.346563 2.647708 3.654555 28 C 7.588379 4.075749 1.342868 4.032822 4.670980 29 C 7.835273 3.615043 2.350758 4.945393 5.143801 30 C 6.922326 2.342300 3.607609 4.795646 4.705989 31 C 5.602228 1.352804 4.066047 3.684285 3.676215 32 H 7.999252 6.915462 6.805166 4.783674 3.122901 33 H 6.775753 3.408523 5.051665 4.296431 2.135034 34 H 4.099045 4.775452 5.736770 0.977137 3.236865 35 H 2.843682 2.285045 6.224916 3.355191 4.111315 36 H 2.447977 7.244542 10.600104 6.038216 6.845112 37 H 4.419322 8.730740 11.355353 6.571857 7.294889 38 H 6.766243 10.806822 12.669471 7.976752 8.800196 39 H 7.117902 9.741435 9.733925 5.788899 7.457006 40 H 4.921478 7.362895 7.948824 3.613885 5.609307 41 H 6.555753 4.510802 2.588925 2.248853 3.770330 42 H 8.868913 4.502837 2.595308 5.989718 6.112774 43 H 7.363817 2.554612 4.507598 5.765048 5.436276 44 H 4.150107 2.310914 6.148536 3.359255 2.072227 45 H 3.496476 3.840245 6.765602 2.719938 2.043279 46 H 4.203257 4.647873 5.471286 2.621557 5.175686 47 H 3.460080 4.385852 6.570128 3.939695 5.954359 48 H 4.607604 3.467363 4.877723 3.357787 5.253506 6 7 8 9 10 6 N 0.000000 7 N 2.260880 0.000000 8 N 4.439318 6.428092 0.000000 9 N 9.171887 11.259941 7.627447 0.000000 10 C 1.320819 1.357185 5.732898 9.946695 0.000000 11 C 2.201535 1.321349 5.661164 11.331710 2.085439 12 C 2.431288 3.599702 3.368601 10.034177 3.469753 13 C 3.293991 4.408668 2.965148 10.001814 4.286373 14 C 4.605960 5.890919 2.475771 10.044678 5.723450 15 C 5.733966 6.924798 3.170202 10.358958 6.776356 16 C 4.709825 6.426464 1.304356 8.888197 5.980888 17 C 6.028543 8.036720 2.305456 7.755733 7.344417 18 C 5.239141 7.363733 1.377498 6.858428 6.544845 19 C 8.239198 10.385145 6.482326 1.162447 9.099009 20 C 5.626309 7.863490 2.461134 5.389712 6.849572 21 C 6.540275 8.792302 3.730160 4.829828 7.719940 22 C 7.263388 9.514025 4.874650 3.508286 8.335430 23 C 7.185665 9.396254 5.085742 2.591218 8.164499 24 C 6.361719 8.530299 4.248726 3.508989 7.342196 25 C 5.529797 7.725296 2.868304 4.831102 6.643806 26 C 4.019766 4.364068 4.421584 11.335950 4.648952 27 C 4.392332 4.472550 5.178080 11.502517 4.771372 28 C 5.476881 5.047296 6.527384 12.815961 5.617576 29 C 6.168635 5.503041 7.202149 13.906465 6.290839 30 C 5.910028 5.410899 6.683363 13.778796 6.197969 31 C 4.904390 4.861041 5.358383 12.559756 5.426569 32 H 2.100115 2.150227 6.353327 9.650455 1.081876 33 H 3.230294 2.148781 6.154344 12.275584 3.145557 34 H 3.250134 5.033169 1.907506 8.156253 4.390116 35 H 5.082618 6.123979 3.320540 10.941066 6.138219 36 H 6.899037 8.927271 3.349396 7.712142 8.199314 37 H 6.910322 9.116428 4.070912 5.633806 8.114437 38 H 8.095165 10.326597 5.833131 3.490673 9.135768 39 H 6.620112 8.675736 4.888930 3.492344 7.479923 40 H 5.117519 7.206840 2.521822 5.645549 6.208097 41 H 4.183158 4.542479 4.920932 10.694248 4.576218 42 H 7.116019 6.228544 8.275531 14.908068 7.115687 43 H 6.706903 6.081220 7.444755 14.691936 6.967114 44 H 3.259134 3.955918 4.079725 10.964114 4.116041 45 H 2.519634 4.185846 2.759095 9.207701 3.748491 46 H 5.634183 6.957590 2.986891 9.631535 6.661499 47 H 6.633696 7.914451 3.469586 10.541494 7.738068 48 H 6.077475 6.932221 4.176773 11.320305 6.977022 11 12 13 14 15 11 C 0.000000 12 C 2.521327 0.000000 13 C 3.379226 1.552392 0.000000 14 C 4.787424 2.541743 1.563826 0.000000 15 C 5.882618 3.914366 2.559778 1.532953 0.000000 16 C 5.445297 2.966009 2.519164 1.503255 2.479123 17 C 7.208478 4.784205 4.812346 3.912344 4.668794 18 C 6.668424 4.379560 4.263959 3.667538 4.343424 19 C 10.370481 8.957794 8.918722 8.913957 9.258035 20 C 7.383714 5.358629 5.275869 4.929906 5.474955 21 C 8.374346 6.402282 6.521387 6.141793 6.764438 22 C 9.253444 7.480879 7.587174 7.339516 7.880173 23 C 9.252943 7.669606 7.619854 7.537551 7.929061 24 C 8.366251 6.825175 6.588842 6.594099 6.869098 25 C 7.389478 5.627397 5.333913 5.232584 5.559117 26 C 3.299402 2.514417 1.523619 2.534596 2.994659 27 C 3.722037 3.582300 2.532661 3.619742 3.661399 28 C 4.383903 4.722531 3.806987 4.766770 4.653988 29 C 4.687385 5.081676 4.350819 5.121609 5.092901 30 C 4.353050 4.392803 3.848348 4.419968 4.633830 31 C 3.662180 3.108466 2.562030 3.123287 3.613171 32 H 3.130392 4.456473 5.211627 6.627642 7.627135 33 H 1.081160 2.856218 3.584271 4.860562 5.903357 34 H 4.393012 2.660452 1.921735 2.471622 3.064329 35 H 4.899971 2.735923 2.167424 1.093530 2.153988 36 H 8.127893 5.742612 5.871842 4.948658 5.668077 37 H 8.618420 6.557010 6.814155 6.307972 7.041336 38 H 10.091784 8.342913 8.549455 8.270598 8.858632 39 H 8.614730 7.281559 6.929959 7.070281 7.211860 40 H 6.838647 5.139257 4.616638 4.608464 4.787836 41 H 4.015027 3.823326 2.724414 3.860057 3.813645 42 H 5.519589 6.129663 5.434684 6.172464 6.057032 43 H 4.999246 5.073650 4.697633 5.095048 5.346862 44 H 2.719819 1.091215 2.188439 2.810682 4.221479 45 H 3.299905 1.091397 2.176377 2.732256 4.175583 46 H 6.066887 4.219780 2.782439 2.168243 1.092504 47 H 6.834335 4.707273 3.511110 2.170289 1.092912 48 H 5.862678 4.237002 2.827231 2.173608 1.092754 16 17 18 19 20 16 C 0.000000 17 C 2.430855 0.000000 18 C 2.227495 1.371079 0.000000 19 C 7.735148 6.606901 5.695985 0.000000 20 C 3.594645 2.534268 1.468810 4.227265 0.000000 21 C 4.719101 3.026187 2.501346 3.715915 1.402376 22 C 5.975086 4.403378 3.772221 2.451095 2.423313 23 C 6.322723 5.203055 4.267223 1.428770 2.798495 24 C 5.541358 4.941618 3.762385 2.451238 2.423723 25 C 4.158339 3.761781 2.485210 3.716685 1.401781 26 C 3.860775 6.241116 5.749371 10.281538 6.755926 27 C 4.868473 7.230619 6.545300 10.513451 7.360598 28 C 6.122786 8.523310 7.897970 11.847945 8.740248 29 C 6.573570 8.984099 8.545750 12.898801 9.539069 30 C 5.868919 8.214636 7.958728 12.719938 9.088028 31 C 4.527631 6.853047 6.606630 11.480008 7.760142 32 H 6.766640 7.945347 7.057319 8.896636 7.151701 33 H 5.721868 7.618817 7.213798 11.284341 8.077395 34 H 2.425214 4.172921 3.157239 7.093785 3.769640 35 H 2.118938 4.261982 4.330267 9.796813 5.699483 36 H 3.489696 1.080627 2.215134 6.603174 2.938992 37 H 4.825079 2.738552 2.728107 4.581702 2.162535 38 H 6.862637 5.066708 4.646332 2.673791 3.406751 39 H 6.183797 5.880899 4.632049 2.674451 3.407257 40 H 3.780278 4.032612 2.685722 4.591242 2.151738 41 H 4.885346 7.126585 6.265570 9.748167 6.894082 42 H 7.637936 10.050964 9.622345 13.916374 10.609517 43 H 6.514611 8.776423 8.661627 13.614940 9.865679 44 H 3.377847 5.135460 5.001838 9.871503 6.121391 45 H 2.554306 3.922447 3.531683 8.117607 4.474530 46 H 2.763777 4.791446 4.183319 8.567703 5.079655 47 H 2.689096 4.479314 4.393270 9.431627 5.579922 48 H 3.434313 5.703282 5.399701 10.235554 6.522422 21 22 23 24 25 21 C 0.000000 22 C 1.384594 0.000000 23 C 2.410259 1.402029 0.000000 24 C 2.789523 2.427447 1.401010 0.000000 25 C 2.414957 2.789256 2.410104 1.385619 0.000000 26 C 8.028802 9.069255 9.022273 7.914141 6.704219 27 C 8.692763 9.599672 9.352906 8.131153 7.047210 28 C 10.075587 10.982680 10.711587 9.468014 8.408576 29 C 10.838027 11.844760 11.699975 10.511111 9.370349 30 C 10.321501 11.428208 11.446330 10.352168 9.122395 31 C 8.967992 10.098574 10.178125 9.136353 7.874793 32 H 7.931079 8.379221 8.104150 7.336072 6.828827 33 H 9.094823 10.058962 10.116449 9.213250 8.156280 34 H 5.100828 5.995120 5.840597 4.723708 3.530167 35 H 6.799964 8.069301 8.397367 7.541347 6.166898 36 H 2.929203 4.249291 5.271598 5.285850 4.289588 37 H 1.085050 2.132810 3.388609 3.874348 3.403255 38 H 2.146770 1.084627 2.158850 3.409762 3.873855 39 H 3.874277 3.410054 2.158022 1.084763 2.147984 40 H 3.396755 3.873472 3.393790 2.142700 1.084243 41 H 8.243963 9.036227 8.658168 7.384323 6.401674 42 H 11.915382 12.911080 12.737408 11.527966 10.409155 43 H 11.052738 12.211634 12.312756 11.264479 10.002078 44 H 7.086065 8.243200 8.554095 7.777659 6.542348 45 H 5.415855 6.514817 6.810911 6.091763 4.902657 46 H 6.435181 7.422387 7.301551 6.146077 4.915893 47 H 6.775755 7.932198 8.087742 7.124673 5.812871 48 H 7.827086 8.929616 8.929221 7.817578 6.535835 26 27 28 29 30 26 C 0.000000 27 C 1.395090 0.000000 28 C 2.408687 1.386074 0.000000 29 C 2.827310 2.429354 1.385735 0.000000 30 C 2.444313 2.786230 2.382040 1.390789 0.000000 31 C 1.395991 2.380236 2.723214 2.395625 1.384970 32 H 5.618794 5.602451 6.421200 7.184865 7.198372 33 H 3.146060 3.666991 4.075613 4.067807 3.593568 34 H 3.193339 3.609345 4.993905 5.875485 5.631663 35 H 2.761916 4.039605 4.996674 5.053088 4.099878 36 H 7.295473 8.306953 9.594529 10.024805 9.210727 37 H 8.332929 9.138164 10.507963 11.156695 10.515678 38 H 10.048031 10.624030 12.009216 12.841864 12.379181 39 H 8.136663 8.168651 9.451181 10.586760 10.569827 40 H 5.884315 6.110677 7.449500 8.460340 8.304430 41 H 2.146953 1.082846 2.148040 3.404977 3.868990 42 H 3.911262 3.405835 2.148195 1.084149 2.164175 43 H 3.411564 3.870111 3.379938 2.164173 1.084414 44 H 2.740949 3.990297 4.928743 4.984961 4.050276 45 H 3.459878 4.486538 5.711417 6.135084 5.431143 46 H 3.320831 3.651194 4.732288 5.437622 5.220485 47 H 4.003954 4.723190 5.635348 5.956219 5.401941 48 H 2.662762 3.187631 3.923925 4.232024 3.844299 31 32 33 34 35 31 C 0.000000 32 H 6.464788 0.000000 33 H 3.094925 4.161695 0.000000 34 H 4.431177 5.021468 4.968594 0.000000 35 H 2.828781 7.117337 4.767569 3.475761 0.000000 36 H 7.851173 8.751115 8.542902 5.215490 5.205396 37 H 9.138794 8.392153 9.273076 5.630004 6.813195 38 H 11.033521 9.137417 10.900624 7.019292 8.937980 39 H 9.431435 7.384582 9.487341 5.012258 8.079596 40 H 7.116266 6.460312 7.567218 2.743887 5.625447 41 H 3.368828 5.263412 4.229743 3.170404 4.520290 42 H 3.389589 7.965164 4.834793 6.929664 6.060020 43 H 2.135699 7.988055 4.097907 6.552620 4.571865 44 H 2.805841 5.153606 2.678324 3.641085 2.557523 45 H 4.104136 4.597972 3.787162 2.554191 3.024325 46 H 4.245393 7.404648 6.242686 2.641612 3.062130 47 H 4.424087 8.586485 6.821815 3.873270 2.512707 48 H 3.062147 7.870977 5.724209 3.738969 2.475371 36 37 38 39 40 36 H 0.000000 37 H 2.308176 0.000000 38 H 4.709020 2.457026 0.000000 39 H 6.300119 4.959072 4.305319 0.000000 40 H 4.761763 4.299817 4.958083 2.472803 0.000000 41 H 8.203638 8.800306 10.082388 7.319900 5.420042 42 H 11.087763 12.239871 13.913473 11.562124 9.478949 43 H 9.723363 11.163670 13.131339 11.534368 9.225837 44 H 6.026838 7.099348 9.051537 8.292125 6.099504 45 H 4.828234 5.520560 7.334522 6.662326 4.590101 46 H 5.802487 6.870091 8.447324 6.373788 4.037549 47 H 5.369544 6.960159 8.860850 7.544365 5.156891 48 H 6.699706 8.106431 9.918821 8.083267 5.698206 41 42 43 44 45 41 H 0.000000 42 H 4.290369 0.000000 43 H 4.952948 2.522298 0.000000 44 H 4.476373 5.984910 4.528632 0.000000 45 H 4.562464 7.194076 6.082379 1.772469 0.000000 46 H 3.490586 6.392834 6.055677 4.762014 4.403674 47 H 4.891882 6.870233 5.981694 4.904630 4.822498 48 H 3.551115 5.128954 4.541537 4.412240 4.736048 46 47 48 46 H 0.000000 47 H 1.775480 0.000000 48 H 1.774985 1.771232 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303519 0.0724433 0.0656417 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9766376372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.004462 0.000776 -0.000263 Rot= 1.000000 -0.000011 -0.000043 0.000111 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= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3463 3388. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2451 581. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085593 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015139 -0.000012163 0.000007386 2 9 0.000018777 0.000010638 -0.000010321 3 9 0.000018290 -0.000003749 -0.000012603 4 8 0.000024224 0.000012810 -0.000031183 5 7 -0.000044121 0.000046495 -0.000014270 6 7 0.000029932 0.000019050 -0.000024161 7 7 0.000028738 -0.000015102 -0.000001182 8 7 -0.000029043 0.000008165 -0.000021242 9 7 -0.000002454 -0.000000369 -0.000001650 10 6 0.000030155 0.000002910 0.000044677 11 6 -0.000028189 -0.000040213 0.000015933 12 6 0.000001849 -0.000039926 -0.000021356 13 6 -0.000015669 0.000053685 -0.000036434 14 6 -0.000025988 -0.000037987 -0.000003369 15 6 0.000018662 0.000001442 0.000004509 16 6 0.000044348 0.000016596 0.000011560 17 6 0.000005397 0.000031907 -0.000015972 18 6 0.000006335 -0.000029095 0.000024089 19 6 0.000008925 -0.000006431 0.000004431 20 6 0.000000655 0.000001164 -0.000006131 21 6 -0.000004673 -0.000003345 -0.000028688 22 6 0.000022793 -0.000009808 -0.000003705 23 6 -0.000018046 0.000006089 0.000003231 24 6 0.000002597 -0.000002387 0.000005815 25 6 -0.000011033 0.000013340 0.000010773 26 6 -0.000005397 -0.000009991 0.000008595 27 6 0.000009038 0.000008249 -0.000005208 28 6 -0.000031196 0.000004801 0.000033177 29 6 0.000007179 0.000001590 -0.000004934 30 6 0.000001879 0.000003716 -0.000010570 31 6 -0.000022606 0.000003078 0.000013637 32 1 0.000007093 0.000004345 -0.000000417 33 1 -0.000008208 0.000003742 0.000005621 34 1 -0.000007478 -0.000034581 0.000054535 35 1 0.000003668 -0.000012917 0.000010774 36 1 0.000002215 0.000003153 0.000000280 37 1 -0.000000364 -0.000005567 0.000002143 38 1 0.000001268 -0.000001458 -0.000004166 39 1 -0.000005142 0.000000378 0.000002664 40 1 -0.000003687 -0.000002300 -0.000001445 41 1 0.000000792 -0.000001833 -0.000006228 42 1 -0.000002282 0.000001493 0.000001822 43 1 0.000001486 0.000001372 -0.000001966 44 1 -0.000004274 0.000002720 -0.000005416 45 1 0.000006421 0.000004936 0.000005701 46 1 -0.000006861 -0.000000180 -0.000004811 47 1 -0.000008554 -0.000003639 -0.000001675 48 1 -0.000002311 0.000005175 0.000007749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054535 RMS 0.000017227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064679 RMS 0.000010547 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= -4.79D-07 DEPred=-5.00D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 9.04D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00216 0.00282 0.00336 0.00689 0.00813 Eigenvalues --- 0.00945 0.01134 0.01296 0.01578 0.01624 Eigenvalues --- 0.01803 0.01886 0.02058 0.02075 0.02081 Eigenvalues --- 0.02141 0.02147 0.02169 0.02183 0.02183 Eigenvalues --- 0.02187 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02244 0.02255 0.02262 0.02268 0.02276 Eigenvalues --- 0.02384 0.02481 0.02512 0.02918 0.03130 Eigenvalues --- 0.04393 0.04619 0.04823 0.05111 0.05436 Eigenvalues --- 0.05568 0.05632 0.05889 0.05987 0.06601 Eigenvalues --- 0.07029 0.08294 0.08543 0.09604 0.12727 Eigenvalues --- 0.15534 0.15739 0.15803 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16024 0.16030 0.16159 0.16821 0.18342 Eigenvalues --- 0.18965 0.19352 0.20821 0.22031 0.22223 Eigenvalues --- 0.22346 0.22882 0.23006 0.23410 0.23652 Eigenvalues --- 0.23940 0.24594 0.24879 0.24973 0.25019 Eigenvalues --- 0.25030 0.25061 0.25191 0.25817 0.26387 Eigenvalues --- 0.27655 0.27805 0.29293 0.30056 0.30740 Eigenvalues --- 0.31249 0.32986 0.33854 0.34353 0.34467 Eigenvalues --- 0.34529 0.34602 0.34686 0.34798 0.35327 Eigenvalues --- 0.35419 0.35452 0.35477 0.35483 0.35499 Eigenvalues --- 0.35663 0.35829 0.35907 0.35980 0.36293 Eigenvalues --- 0.39097 0.40125 0.41003 0.41732 0.42451 Eigenvalues --- 0.43065 0.43362 0.45507 0.46354 0.46700 Eigenvalues --- 0.46867 0.47008 0.47164 0.47505 0.47700 Eigenvalues --- 0.47899 0.48126 0.50136 0.51009 0.52345 Eigenvalues --- 0.53721 0.54341 0.55762 0.56712 0.59913 Eigenvalues --- 0.63432 0.65603 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.51901908D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11251 0.09018 -0.02570 -0.08402 -0.25161 RFO-DIIS coefs: -0.06965 0.26573 -0.02280 -0.04244 0.02779 Iteration 1 RMS(Cart)= 0.00100335 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27814 0.00001 0.00011 -0.00004 0.00007 3.27821 R2 3.23740 -0.00001 0.00001 -0.00001 -0.00001 3.23740 R3 2.55643 -0.00002 0.00001 -0.00002 -0.00002 2.55641 R4 2.53765 0.00002 0.00003 0.00001 0.00004 2.53769 R5 2.65006 0.00003 -0.00005 0.00008 0.00003 2.65010 R6 1.84652 0.00006 -0.00024 0.00022 -0.00002 1.84650 R7 2.54825 0.00004 -0.00001 0.00007 0.00006 2.54831 R8 2.54102 -0.00004 0.00003 -0.00008 -0.00005 2.54097 R9 2.73003 0.00002 0.00005 0.00000 0.00005 2.73009 R10 2.49599 -0.00000 -0.00001 0.00001 -0.00001 2.49598 R11 2.56471 0.00000 0.00001 -0.00001 0.00001 2.56471 R12 2.49699 0.00005 -0.00002 0.00008 0.00006 2.49704 R13 2.46488 -0.00003 -0.00004 -0.00002 -0.00006 2.46481 R14 2.60309 0.00001 0.00003 -0.00001 0.00002 2.60311 R15 2.19671 -0.00000 0.00001 -0.00001 0.00000 2.19671 R16 2.04445 0.00001 -0.00001 0.00002 0.00001 2.04446 R17 2.04310 0.00000 -0.00001 0.00002 0.00001 2.04310 R18 2.93360 -0.00001 -0.00000 -0.00004 -0.00005 2.93355 R19 2.06210 0.00001 0.00000 0.00001 0.00001 2.06211 R20 2.06244 0.00000 -0.00001 0.00002 0.00001 2.06245 R21 2.95520 0.00003 -0.00002 0.00008 0.00007 2.95527 R22 2.87922 0.00000 -0.00005 0.00001 -0.00004 2.87918 R23 2.89686 -0.00000 -0.00002 0.00000 -0.00002 2.89684 R24 2.84074 -0.00001 0.00000 -0.00005 -0.00005 2.84069 R25 2.06647 -0.00001 -0.00002 -0.00001 -0.00003 2.06644 R26 2.06453 -0.00001 -0.00000 -0.00002 -0.00002 2.06451 R27 2.06530 0.00001 -0.00001 0.00003 0.00002 2.06533 R28 2.06501 -0.00001 0.00001 -0.00002 -0.00001 2.06499 R29 2.59096 -0.00000 0.00000 -0.00000 0.00000 2.59097 R30 2.04209 -0.00000 0.00001 -0.00001 -0.00001 2.04208 R31 2.77565 -0.00001 0.00003 -0.00003 -0.00001 2.77564 R32 2.69998 0.00001 -0.00002 0.00004 0.00002 2.70000 R33 2.65011 -0.00002 0.00002 -0.00006 -0.00004 2.65007 R34 2.64898 -0.00002 0.00005 -0.00007 -0.00002 2.64896 R35 2.61650 0.00001 -0.00001 0.00003 0.00002 2.61652 R36 2.05045 -0.00000 -0.00001 0.00000 -0.00000 2.05044 R37 2.64945 -0.00002 0.00003 -0.00007 -0.00004 2.64941 R38 2.04965 -0.00000 0.00000 -0.00001 -0.00001 2.04964 R39 2.64752 -0.00001 0.00002 -0.00003 -0.00001 2.64751 R40 2.61844 0.00001 -0.00001 0.00003 0.00001 2.61845 R41 2.04991 -0.00001 0.00001 -0.00002 -0.00002 2.04989 R42 2.04892 0.00000 -0.00000 0.00000 -0.00000 2.04892 R43 2.63634 0.00000 0.00001 -0.00000 0.00001 2.63635 R44 2.63804 0.00002 -0.00003 0.00004 0.00001 2.63805 R45 2.61930 -0.00001 -0.00001 -0.00003 -0.00004 2.61926 R46 2.04628 -0.00000 0.00001 -0.00001 -0.00000 2.04628 R47 2.61866 -0.00001 0.00002 -0.00002 -0.00000 2.61866 R48 2.62821 -0.00001 -0.00001 -0.00000 -0.00002 2.62819 R49 2.04874 -0.00000 0.00000 -0.00001 -0.00000 2.04874 R50 2.61721 0.00001 0.00001 0.00002 0.00003 2.61724 R51 2.04925 0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56489 -0.00001 0.00001 -0.00005 -0.00003 1.56486 A2 1.85623 0.00001 -0.00004 0.00015 0.00011 1.85634 A3 1.91399 -0.00002 0.00007 -0.00014 -0.00007 1.91391 A4 2.11155 0.00001 -0.00009 0.00014 0.00004 2.11159 A5 2.25709 0.00001 0.00002 0.00000 0.00003 2.25712 A6 1.78778 0.00004 -0.00012 0.00023 0.00011 1.78789 A7 1.78464 0.00002 -0.00008 0.00013 0.00005 1.78469 A8 1.95980 0.00001 -0.00001 0.00003 0.00002 1.95982 A9 2.01018 -0.00004 0.00013 -0.00024 -0.00010 2.01007 A10 2.12148 0.00002 -0.00008 0.00016 0.00009 2.12156 A11 2.15150 0.00001 -0.00006 0.00008 0.00002 2.15152 A12 1.92818 0.00001 0.00000 0.00002 0.00002 1.92820 A13 2.14586 -0.00001 0.00005 -0.00007 -0.00002 2.14584 A14 2.20909 0.00000 -0.00005 0.00005 -0.00000 2.20909 A15 1.96606 0.00003 0.00005 0.00008 0.00013 1.96619 A16 1.89900 -0.00001 -0.00003 -0.00003 -0.00005 1.89894 A17 1.85915 -0.00002 0.00001 -0.00008 -0.00007 1.85908 A18 1.92925 -0.00001 0.00005 -0.00009 -0.00004 1.92920 A19 1.91252 0.00000 -0.00007 0.00009 0.00002 1.91254 A20 1.89544 0.00001 -0.00001 0.00003 0.00002 1.89546 A21 1.91729 0.00000 0.00004 -0.00011 -0.00007 1.91721 A22 1.92680 -0.00002 -0.00005 -0.00008 -0.00013 1.92667 A23 1.87207 0.00000 -0.00021 0.00021 -0.00000 1.87207 A24 1.90769 -0.00000 0.00005 -0.00004 0.00002 1.90771 A25 1.91380 -0.00001 0.00013 -0.00003 0.00010 1.91390 A26 1.92598 0.00002 0.00003 0.00005 0.00009 1.92607 A27 1.94599 0.00001 -0.00006 0.00008 0.00002 1.94601 A28 1.92730 -0.00002 0.00007 -0.00018 -0.00011 1.92719 A29 1.88479 0.00001 0.00004 0.00002 0.00006 1.88485 A30 1.91065 0.00001 -0.00002 0.00009 0.00008 1.91072 A31 1.90316 -0.00000 -0.00008 0.00006 -0.00002 1.90314 A32 1.89083 -0.00000 0.00005 -0.00008 -0.00002 1.89081 A33 1.92373 0.00001 0.00006 0.00005 0.00011 1.92384 A34 1.92613 0.00000 -0.00009 0.00006 -0.00003 1.92610 A35 1.93089 -0.00001 0.00005 -0.00011 -0.00006 1.93083 A36 1.89659 -0.00000 -0.00004 0.00002 -0.00002 1.89657 A37 1.89601 0.00000 0.00001 -0.00000 0.00001 1.89602 A38 1.88962 0.00000 0.00000 -0.00002 -0.00001 1.88961 A39 1.98250 0.00000 -0.00002 0.00003 0.00001 1.98251 A40 2.14373 -0.00001 -0.00012 0.00008 -0.00004 2.14369 A41 2.15667 0.00001 0.00014 -0.00011 0.00004 2.15670 A42 1.92741 0.00001 -0.00004 0.00008 0.00004 1.92745 A43 2.10649 -0.00000 0.00004 -0.00004 -0.00000 2.10648 A44 2.24903 -0.00001 0.00000 -0.00004 -0.00004 2.24900 A45 1.99008 -0.00001 0.00005 -0.00008 -0.00004 1.99004 A46 2.08841 0.00000 -0.00003 0.00003 0.00000 2.08841 A47 2.20460 0.00001 -0.00002 0.00006 0.00004 2.20463 A48 2.11494 0.00000 0.00006 -0.00001 0.00005 2.11499 A49 2.09297 0.00001 -0.00007 0.00005 -0.00002 2.09296 A50 2.07528 -0.00001 0.00000 -0.00004 -0.00004 2.07524 A51 2.10842 0.00000 -0.00000 0.00003 0.00002 2.10844 A52 2.09854 0.00000 0.00003 -0.00001 0.00002 2.09856 A53 2.07608 -0.00001 -0.00002 -0.00002 -0.00004 2.07604 A54 2.09004 0.00000 -0.00001 0.00003 0.00002 2.09005 A55 2.09953 -0.00000 -0.00003 0.00002 -0.00001 2.09952 A56 2.09358 -0.00000 0.00004 -0.00005 -0.00001 2.09357 A57 2.09371 0.00000 0.00000 0.00002 0.00003 2.09373 A58 2.09515 0.00000 -0.00003 0.00004 0.00001 2.09516 A59 2.09432 -0.00001 0.00003 -0.00006 -0.00003 2.09428 A60 2.08981 0.00000 -0.00003 0.00004 0.00001 2.08982 A61 2.09354 -0.00000 0.00003 -0.00005 -0.00002 2.09353 A62 2.09983 0.00000 -0.00000 0.00001 0.00001 2.09983 A63 2.10847 0.00000 0.00001 0.00001 0.00002 2.10850 A64 2.08286 -0.00000 -0.00004 -0.00002 -0.00006 2.08280 A65 2.09182 0.00000 0.00003 0.00001 0.00004 2.09186 A66 2.10013 -0.00001 0.00000 -0.00002 -0.00002 2.10012 A67 2.14031 0.00002 0.00001 0.00002 0.00003 2.14034 A68 2.04265 -0.00001 -0.00001 -0.00001 -0.00002 2.04263 A69 2.09457 0.00000 0.00001 -0.00001 -0.00000 2.09457 A70 2.08673 0.00001 0.00004 0.00002 0.00006 2.08679 A71 2.10188 -0.00001 -0.00005 -0.00001 -0.00005 2.10182 A72 2.06992 -0.00000 -0.00002 0.00000 -0.00002 2.06990 A73 2.07638 -0.00001 0.00002 -0.00003 -0.00002 2.07637 A74 2.13688 0.00001 0.00000 0.00003 0.00004 2.13692 A75 2.06242 -0.00000 -0.00002 -0.00001 -0.00003 2.06239 A76 2.10085 0.00000 0.00001 0.00001 0.00003 2.10087 A77 2.11992 -0.00000 0.00001 -0.00000 0.00000 2.11992 A78 2.08256 -0.00000 0.00001 -0.00001 0.00001 2.08257 A79 2.11954 -0.00000 0.00002 -0.00002 -0.00000 2.11954 A80 2.08108 0.00000 -0.00003 0.00002 -0.00000 2.08108 A81 2.08276 0.00001 0.00003 0.00000 0.00004 2.08279 A82 2.05314 -0.00001 -0.00004 0.00000 -0.00004 2.05310 A83 2.14729 -0.00000 0.00001 -0.00000 0.00000 2.14729 A84 3.14136 -0.00000 -0.00019 0.00015 -0.00004 3.14132 A85 3.14208 -0.00000 0.00007 0.00003 0.00010 3.14217 D1 0.00069 0.00001 0.00016 -0.00005 0.00010 0.00079 D2 3.11735 0.00000 0.00021 -0.00008 0.00013 3.11748 D3 0.00697 -0.00001 -0.00006 -0.00010 -0.00016 0.00681 D4 -3.11252 -0.00000 -0.00019 0.00001 -0.00018 -3.11270 D5 1.27670 0.00000 0.00091 -0.00033 0.00058 1.27728 D6 -0.82837 0.00001 0.00085 -0.00016 0.00069 -0.82768 D7 -2.92747 -0.00001 0.00096 -0.00031 0.00066 -2.92681 D8 0.00240 0.00000 0.00001 0.00012 0.00013 0.00253 D9 3.11132 -0.00000 -0.00006 0.00003 -0.00004 3.11128 D10 -0.00339 0.00000 -0.00019 0.00023 0.00004 -0.00335 D11 -3.13454 0.00000 0.00015 -0.00007 0.00008 -3.13446 D12 -3.10877 0.00001 -0.00010 0.00033 0.00023 -3.10855 D13 0.04326 0.00001 0.00023 0.00004 0.00027 0.04353 D14 -1.56243 0.00000 0.00074 -0.00006 0.00068 -1.56176 D15 2.57519 0.00000 0.00067 0.00002 0.00069 2.57587 D16 0.53486 0.00001 0.00069 0.00004 0.00073 0.53559 D17 1.53939 -0.00000 0.00065 -0.00018 0.00047 1.53985 D18 -0.60618 -0.00000 0.00058 -0.00010 0.00048 -0.60570 D19 -2.64651 0.00000 0.00060 -0.00008 0.00052 -2.64599 D20 -0.00072 -0.00001 0.00017 -0.00044 -0.00026 -0.00098 D21 3.13321 0.00000 -0.00007 0.00006 -0.00001 3.13320 D22 -0.00122 0.00001 -0.00028 0.00057 0.00029 -0.00093 D23 -3.13500 0.00000 -0.00003 0.00006 0.00003 -3.13497 D24 0.00270 -0.00001 0.00027 -0.00045 -0.00018 0.00252 D25 3.13339 -0.00001 -0.00008 -0.00015 -0.00023 3.13316 D26 -0.00820 -0.00000 -0.00021 0.00020 -0.00001 -0.00822 D27 -3.12465 0.00000 -0.00026 0.00022 -0.00004 -3.12469 D28 0.01390 -0.00001 0.00017 -0.00028 -0.00012 0.01379 D29 3.14144 -0.00000 -0.00002 -0.00004 -0.00006 3.14138 D30 0.92600 0.00000 -0.00035 0.00009 -0.00025 0.92574 D31 3.04257 -0.00002 -0.00035 -0.00009 -0.00044 3.04212 D32 -1.12724 0.00000 -0.00019 -0.00007 -0.00026 -1.12750 D33 3.05455 0.00001 -0.00031 0.00005 -0.00027 3.05428 D34 -1.11207 -0.00001 -0.00031 -0.00014 -0.00046 -1.11252 D35 1.00131 0.00001 -0.00016 -0.00012 -0.00028 1.00104 D36 -1.14027 0.00001 -0.00034 0.00009 -0.00026 -1.14053 D37 0.97630 -0.00001 -0.00034 -0.00010 -0.00045 0.97586 D38 3.08968 0.00000 -0.00019 -0.00008 -0.00027 3.08941 D39 -1.05383 -0.00001 0.00024 -0.00008 0.00016 -1.05368 D40 1.07436 0.00000 0.00022 -0.00003 0.00019 1.07455 D41 3.13888 -0.00001 0.00035 -0.00021 0.00013 3.13901 D42 3.11856 0.00000 0.00019 0.00013 0.00031 3.11887 D43 -1.03644 0.00001 0.00017 0.00018 0.00035 -1.03609 D44 1.02808 0.00000 0.00029 -0.00000 0.00029 1.02837 D45 1.01259 0.00000 -0.00003 0.00016 0.00013 1.01272 D46 3.14078 0.00001 -0.00004 0.00021 0.00016 3.14095 D47 -1.07788 -0.00000 0.00008 0.00003 0.00011 -1.07778 D48 -0.01239 0.00000 0.00030 -0.00001 0.00028 -0.01211 D49 -3.13865 0.00001 0.00012 0.00026 0.00037 -3.13828 D50 2.06886 0.00000 0.00030 -0.00005 0.00025 2.06911 D51 -1.05739 0.00001 0.00011 0.00023 0.00034 -1.05705 D52 -2.11201 0.00001 0.00047 -0.00008 0.00039 -2.11162 D53 1.04491 0.00001 0.00028 0.00020 0.00048 1.04539 D54 1.00686 -0.00001 0.00040 -0.00014 0.00026 1.00711 D55 3.10183 -0.00000 0.00033 -0.00004 0.00029 3.10212 D56 -1.09046 -0.00001 0.00031 -0.00009 0.00022 -1.09024 D57 -1.13093 0.00000 0.00036 -0.00003 0.00033 -1.13060 D58 0.96404 0.00001 0.00030 0.00006 0.00036 0.96440 D59 3.05494 0.00000 0.00028 0.00001 0.00029 3.05523 D60 3.08644 0.00000 0.00036 -0.00003 0.00033 3.08677 D61 -1.10177 0.00001 0.00029 0.00007 0.00036 -1.10141 D62 0.98913 0.00000 0.00027 0.00002 0.00029 0.98941 D63 2.36535 -0.00000 -0.00158 0.00002 -0.00156 2.36380 D64 -0.80366 -0.00001 -0.00153 0.00000 -0.00153 -0.80519 D65 -1.76893 0.00000 -0.00162 0.00007 -0.00155 -1.77049 D66 1.34524 -0.00000 -0.00157 0.00004 -0.00152 1.34371 D67 0.30454 0.00000 -0.00170 0.00015 -0.00155 0.30298 D68 -2.86448 -0.00000 -0.00165 0.00012 -0.00152 -2.86600 D69 -0.01311 0.00001 -0.00005 0.00024 0.00019 -0.01292 D70 -3.13954 0.00001 0.00015 -0.00003 0.00013 -3.13942 D71 3.10407 0.00000 0.00010 0.00011 0.00021 3.10428 D72 -0.02236 -0.00000 0.00030 -0.00015 0.00014 -0.02221 D73 2.87091 0.00001 0.00089 0.00045 0.00134 2.87225 D74 -0.27180 0.00001 0.00083 0.00050 0.00133 -0.27047 D75 -0.28662 0.00001 0.00068 0.00073 0.00141 -0.28521 D76 2.85386 0.00001 0.00062 0.00078 0.00140 2.85525 D77 3.13032 0.00000 -0.00009 0.00015 0.00006 3.13038 D78 -0.02980 0.00000 -0.00002 0.00013 0.00010 -0.02970 D79 -0.01017 0.00000 -0.00003 0.00010 0.00007 -0.01010 D80 3.11289 0.00000 0.00004 0.00008 0.00012 3.11301 D81 -3.13347 -0.00000 0.00010 -0.00013 -0.00004 -3.13351 D82 -0.00038 -0.00000 0.00015 -0.00016 -0.00001 -0.00039 D83 0.00703 -0.00000 0.00003 -0.00009 -0.00005 0.00698 D84 3.14012 -0.00000 0.00009 -0.00011 -0.00002 3.14010 D85 0.00634 -0.00000 0.00000 -0.00005 -0.00004 0.00629 D86 3.13855 -0.00000 0.00003 -0.00005 -0.00002 3.13854 D87 -3.11696 -0.00000 -0.00007 -0.00002 -0.00009 -3.11705 D88 0.01526 -0.00000 -0.00004 -0.00002 -0.00006 0.01520 D89 3.13885 -0.00000 0.00005 -0.00004 0.00001 3.13886 D90 0.00074 -0.00000 0.00003 -0.00003 -0.00001 0.00073 D91 0.00660 -0.00000 0.00002 -0.00004 -0.00002 0.00658 D92 -3.13151 -0.00000 -0.00000 -0.00003 -0.00003 -3.13155 D93 3.14125 0.00000 -0.00004 0.00005 0.00001 3.14126 D94 0.00335 0.00000 -0.00004 0.00004 -0.00000 0.00335 D95 -0.00383 0.00000 -0.00002 0.00005 0.00003 -0.00380 D96 3.14146 0.00000 -0.00002 0.00003 0.00001 3.14147 D97 -0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00012 D98 -3.13317 0.00000 -0.00006 0.00003 -0.00003 -3.13320 D99 3.13777 0.00000 -0.00001 0.00003 0.00002 3.13778 D100 0.00472 0.00000 -0.00007 0.00005 -0.00001 0.00471 D101 -3.12671 0.00000 -0.00013 0.00016 0.00003 -3.12669 D102 0.01473 0.00000 -0.00011 0.00018 0.00007 0.01479 D103 0.00038 -0.00000 0.00004 -0.00010 -0.00006 0.00032 D104 -3.14137 -0.00000 0.00006 -0.00008 -0.00002 -3.14138 D105 -0.01196 0.00001 0.00029 -0.00016 0.00013 -0.01183 D106 3.12682 -0.00000 0.00013 -0.00013 -0.00001 3.12682 D107 -3.13869 0.00001 0.00011 0.00010 0.00021 -3.13847 D108 0.00009 0.00000 -0.00005 0.00013 0.00008 0.00017 D109 3.14081 0.00000 -0.00002 0.00000 -0.00001 3.14080 D110 -0.00061 0.00000 -0.00002 0.00002 0.00000 -0.00061 D111 -0.00063 -0.00000 -0.00004 -0.00001 -0.00005 -0.00068 D112 3.14114 -0.00000 -0.00004 0.00000 -0.00004 3.14110 D113 -3.14108 0.00000 -0.00000 0.00005 0.00005 -3.14103 D114 0.00046 0.00000 -0.00001 0.00002 0.00001 0.00047 D115 0.00034 0.00000 0.00000 0.00004 0.00004 0.00038 D116 -3.14131 -0.00000 -0.00001 0.00001 0.00000 -3.14131 D117 0.00014 -0.00000 -0.00001 -0.00001 -0.00002 0.00012 D118 -3.14075 -0.00000 -0.00004 -0.00004 -0.00007 -3.14082 D119 -3.14140 0.00000 -0.00000 0.00002 0.00002 -3.14138 D120 0.00090 -0.00000 -0.00003 -0.00001 -0.00004 0.00086 D121 3.13847 -0.00001 -0.00012 -0.00005 -0.00017 3.13830 D122 -0.00035 -0.00000 0.00004 -0.00008 -0.00004 -0.00040 D123 -0.00381 -0.00001 -0.00010 -0.00002 -0.00012 -0.00393 D124 3.14055 0.00000 0.00006 -0.00005 0.00001 3.14056 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006429 0.000006 NO RMS Displacement 0.001003 0.000004 NO Predicted change in Energy=-1.186132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964674 7.974472 6.694006 2 9 0 -1.996099 10.814717 2.800282 3 9 0 2.385821 9.362451 -0.037136 4 8 0 1.081172 8.426835 4.478088 5 7 0 1.111903 11.203101 5.091443 6 7 0 2.120937 10.930242 5.943423 7 7 0 2.693165 12.620761 4.555643 8 7 0 -0.489261 7.380890 6.490146 9 7 0 3.765098 4.213309 11.971475 10 6 0 3.042295 11.805206 5.582743 11 6 0 1.470140 12.208006 4.273004 12 6 0 -0.110660 10.433748 5.115768 13 6 0 -0.055411 9.193689 4.183543 14 6 0 -1.352631 8.342263 4.378355 15 6 0 -1.365196 7.118376 3.455396 16 6 0 -1.475620 7.893380 5.807718 17 6 0 -2.184091 7.275710 8.049486 18 6 0 -0.864483 7.031486 7.768683 19 6 0 2.980357 4.693461 11.260898 20 6 0 0.123187 6.437590 8.679280 21 6 0 -0.113826 6.364052 10.059506 22 6 0 0.816926 5.790633 10.909225 23 6 0 2.015294 5.283098 10.387746 24 6 0 2.267636 5.358087 9.011698 25 6 0 1.327133 5.930857 8.170660 26 6 0 0.068259 9.647089 2.734238 27 6 0 1.184703 9.290616 1.977424 28 6 0 1.298876 9.721492 0.664999 29 6 0 0.334565 10.507058 0.054058 30 6 0 -0.783954 10.869720 0.796797 31 6 0 -0.896177 10.438800 2.108247 32 1 0 3.998909 11.859672 6.085131 33 1 0 0.817166 12.604454 3.507910 34 1 0 0.899929 7.981635 5.328808 35 1 0 -2.211568 8.976333 4.141801 36 1 0 -2.734157 7.067420 8.956013 37 1 0 -1.026569 6.773440 10.479777 38 1 0 0.626331 5.740666 11.975800 39 1 0 3.195118 4.965279 8.608992 40 1 0 1.517052 5.982823 7.104447 41 1 0 1.958068 8.677061 2.422409 42 1 0 0.457945 10.825116 -0.975015 43 1 0 -1.571113 11.482398 0.371404 44 1 0 -0.941361 11.084620 4.838159 45 1 0 -0.252584 10.109241 6.148101 46 1 0 -0.483845 6.498981 3.637371 47 1 0 -2.259234 6.515931 3.634955 48 1 0 -1.364832 7.426744 2.407061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915915 0.000000 3 F 8.709912 5.418601 0.000000 4 O 4.635062 4.241062 4.792153 0.000000 5 N 5.441576 3.880713 5.595818 2.843379 0.000000 6 N 5.929874 5.180991 6.188313 3.081454 1.348508 7 N 7.627041 5.322808 5.639562 4.493723 2.190258 8 N 2.553737 5.260877 7.402573 2.758376 4.373717 9 N 9.342797 12.683878 13.138600 9.006004 10.160290 10 C 7.210625 5.840254 6.162876 4.059514 2.080942 11 C 6.591786 4.015592 5.245280 3.806653 1.344622 12 C 4.084639 3.010231 5.825162 2.419669 1.444699 13 C 4.031468 2.882258 4.878752 1.402370 2.494923 14 C 2.845381 3.002897 5.874808 2.437314 3.842762 15 C 3.712119 3.806593 5.594978 2.956803 5.049520 16 C 1.734752 4.224900 7.157598 2.930815 4.261758 17 C 1.713157 6.333565 9.520086 4.974124 5.919290 18 C 2.540660 6.346526 8.770899 4.069470 5.336300 19 C 8.183210 11.567925 12.239220 7.971919 9.161261 20 C 3.979725 7.629759 9.468381 4.746035 6.046506 21 C 4.695464 8.720533 10.825008 6.069211 7.042760 22 C 6.069408 9.945324 11.620763 6.955495 7.951630 23 C 6.759238 10.210764 11.200740 6.758678 7.994585 24 C 6.292395 9.302469 9.895974 5.601654 7.132203 25 C 4.977598 7.983540 8.959050 4.463798 6.109375 26 C 5.260808 2.372613 3.623896 2.357122 3.011109 27 C 6.418389 3.621806 2.346550 2.647670 3.655135 28 C 7.588074 4.075712 1.342890 4.032763 4.671566 29 C 7.835042 3.615023 2.350764 4.945380 5.144315 30 C 6.922071 2.342279 3.607601 4.795653 4.706314 31 C 5.601856 1.352795 4.066043 3.684299 3.676411 32 H 7.997313 6.915366 6.805903 4.783319 3.123028 33 H 6.774235 3.408571 5.053575 4.296911 2.135002 34 H 4.098655 4.775643 5.736539 0.977127 3.237147 35 H 2.843351 2.285991 6.224836 3.355171 4.111663 36 H 2.447969 7.244306 10.599908 6.037926 6.843313 37 H 4.419365 8.731926 11.355740 6.572408 7.295828 38 H 6.766280 10.808018 12.669796 7.977347 8.801611 39 H 7.117967 9.741959 9.733736 5.789258 7.458108 40 H 4.921483 7.363101 7.948512 3.613993 5.609602 41 H 6.555423 4.510853 2.588840 2.248861 3.771024 42 H 8.868730 4.502811 2.595325 5.989699 6.113300 43 H 7.363618 2.554577 4.507594 5.765062 5.436483 44 H 4.148613 2.310468 6.148537 3.359183 2.072217 45 H 3.494379 3.839978 6.765799 2.719989 2.043253 46 H 4.204118 4.649000 5.471420 2.621585 5.175856 47 H 3.461615 4.386966 6.569891 3.939638 5.954451 48 H 4.608406 3.468642 4.877341 3.357421 5.253665 6 7 8 9 10 6 N 0.000000 7 N 2.260804 0.000000 8 N 4.439588 6.428561 0.000000 9 N 9.173760 11.261832 7.627458 0.000000 10 C 1.320815 1.357187 5.733223 9.948630 0.000000 11 C 2.201481 1.321378 5.661804 11.333511 2.085506 12 C 2.431367 3.599750 3.369303 10.035740 3.469883 13 C 3.293825 4.408849 2.965617 10.002618 4.286439 14 C 4.605730 5.891133 2.475744 10.044645 5.723452 15 C 5.733562 6.925105 3.169524 10.357748 6.776279 16 C 4.709158 6.426087 1.304323 8.888192 5.980347 17 C 6.026970 8.035181 2.305440 7.755846 7.342769 18 C 5.238760 7.363456 1.377509 6.858470 6.544437 19 C 8.240848 10.386771 6.482329 1.162448 9.100670 20 C 5.626708 7.863891 2.461141 5.389758 6.849893 21 C 6.541131 8.793072 3.730314 4.829842 7.720665 22 C 7.264655 9.515195 4.874761 3.508283 8.336592 23 C 7.187031 9.397566 5.085747 2.591227 8.165824 24 C 6.362762 8.531351 4.248581 3.509015 7.343240 25 C 5.530331 7.725880 2.868102 4.831132 6.644326 26 C 4.019805 4.364673 4.421915 11.336628 4.649337 27 C 4.392500 4.473537 5.178211 11.502980 4.772016 28 C 5.477099 5.048456 6.527495 12.816346 5.618325 29 C 6.168859 5.504089 7.202419 13.907000 6.291529 30 C 5.910145 5.411600 6.683786 13.779518 6.198435 31 C 4.904393 4.861488 5.358865 12.560553 5.426854 32 H 2.100167 2.150246 6.353519 9.652491 1.081883 33 H 3.230252 2.148809 6.155169 12.277360 3.145621 34 H 3.250061 5.033385 1.907734 8.156869 4.390206 35 H 5.082736 6.124502 3.320618 10.941240 6.138559 36 H 6.897030 8.925171 3.349376 7.712281 8.197131 37 H 6.911172 9.117179 4.071222 5.633783 8.115126 38 H 8.096611 10.327935 5.833290 3.490658 9.137106 39 H 6.621171 8.676867 4.888695 3.492367 7.481052 40 H 5.117578 7.207070 2.521358 5.645605 6.208227 41 H 4.183407 4.543548 4.920972 10.694630 4.576959 42 H 7.116275 6.229664 8.275779 14.908549 7.116433 43 H 6.706975 6.081759 7.445252 14.692735 6.967481 44 H 3.259311 3.955922 4.080573 10.965850 4.116207 45 H 2.519830 4.185821 2.759875 9.209531 3.748621 46 H 5.633724 6.957931 2.985987 9.629907 6.661393 47 H 6.633330 7.914725 3.468872 10.540029 7.737992 48 H 6.077084 6.932644 4.176160 11.319027 6.977009 11 12 13 14 15 11 C 0.000000 12 C 2.521343 0.000000 13 C 3.379558 1.552367 0.000000 14 C 4.787808 2.541768 1.563861 0.000000 15 C 5.883192 3.914383 2.559817 1.532942 0.000000 16 C 5.445076 2.965701 2.519076 1.503230 2.479162 17 C 7.207133 4.783202 4.812010 3.912297 4.669155 18 C 6.668328 4.379680 4.264147 3.667526 4.343122 19 C 10.372068 8.959235 8.919467 8.913918 9.256884 20 C 7.384257 5.359345 5.276328 4.929886 5.474278 21 C 8.375223 6.403357 6.522055 6.141941 6.763816 22 C 9.254663 7.482184 7.587922 7.339623 7.879348 23 C 9.254276 7.670895 7.620544 7.537520 7.928016 24 C 8.367354 6.826192 6.589346 6.593900 6.867939 25 C 7.390181 5.628112 5.334286 5.232361 5.558107 26 C 3.300207 2.514464 1.523598 2.534683 2.994871 27 C 3.723215 3.582446 2.532634 3.619655 3.661286 28 C 4.385178 4.722652 3.806943 4.766736 4.654010 29 C 4.688524 5.081782 4.350823 5.121768 5.093275 30 C 4.353845 4.392824 3.848363 4.420292 4.634498 31 C 3.662747 3.108416 2.562039 3.123653 3.613863 32 H 3.130465 4.456622 5.211623 6.627536 7.626862 33 H 1.081164 2.856227 3.584855 4.861272 5.904449 34 H 4.393413 2.660739 1.921817 2.471324 3.063606 35 H 4.900602 2.736144 2.167487 1.093514 2.153950 36 H 8.126026 5.741287 5.871385 4.948615 5.668636 37 H 8.619286 6.558150 6.814933 6.308318 7.040992 38 H 10.093144 8.344352 8.550287 8.270778 8.857852 39 H 8.615883 7.282509 6.930368 7.069961 7.210537 40 H 6.839018 5.139554 4.616706 4.607995 4.786690 41 H 4.016261 3.823581 2.724444 3.859863 3.813219 42 H 5.520745 6.129773 5.434685 6.172626 6.057417 43 H 4.999821 5.073617 4.697653 5.095472 5.347719 44 H 2.719694 1.091222 2.188390 2.810887 4.221702 45 H 3.299786 1.091402 2.176373 2.732090 4.175385 46 H 6.067541 4.219872 2.782681 2.168302 1.092494 47 H 6.834841 4.707278 3.511150 2.170267 1.092925 48 H 5.863385 4.236994 2.827113 2.173551 1.092748 16 17 18 19 20 16 C 0.000000 17 C 2.430838 0.000000 18 C 2.227495 1.371080 0.000000 19 C 7.735139 6.607018 5.696027 0.000000 20 C 3.594632 2.534288 1.468807 4.227310 0.000000 21 C 4.719219 3.026102 2.501365 3.715936 1.402357 22 C 5.975172 4.403369 3.772248 2.451101 2.423320 23 C 6.322714 5.203153 4.267256 1.428779 2.798531 24 C 5.541224 4.941761 3.762382 2.451244 2.423734 25 C 4.158175 3.761915 2.485187 3.716701 1.401770 26 C 3.860743 6.240864 5.749524 10.282153 6.756288 27 C 4.868340 7.230391 6.545343 10.513853 7.360805 28 C 6.122694 8.523119 7.898011 11.848272 8.740421 29 C 6.573635 8.983991 8.545920 12.899278 9.539376 30 C 5.869099 8.214547 7.959002 12.720598 9.088466 31 C 4.527804 6.852896 6.606915 11.480743 7.760623 32 H 6.766011 7.943607 7.056792 8.898348 7.151909 33 H 5.721906 7.617675 7.213883 11.285922 8.078050 34 H 2.424948 4.172720 3.157360 7.094361 3.770022 35 H 2.118888 4.261792 4.330281 9.796969 5.699562 36 H 3.489682 1.080624 2.215113 6.603321 2.938994 37 H 4.825354 2.738328 2.728166 4.581694 2.162527 38 H 6.862769 5.066633 4.646351 2.673791 3.406743 39 H 6.183584 5.881074 4.632029 2.674436 3.407257 40 H 3.779923 4.032755 2.685630 4.591274 2.151690 41 H 4.885150 7.126378 6.265569 9.748489 6.894234 42 H 7.638011 10.050883 9.622509 13.916799 10.609800 43 H 6.514882 8.776384 8.661968 13.615676 9.866182 44 H 3.377794 5.134666 5.002177 9.873112 6.122284 45 H 2.553765 3.921081 3.531753 8.119314 4.475387 46 H 2.763760 4.791754 4.182844 8.566141 5.078692 47 H 2.689296 4.480066 4.393043 9.430255 5.579183 48 H 3.434311 5.703592 5.399404 10.234351 6.521761 21 22 23 24 25 21 C 0.000000 22 C 1.384605 0.000000 23 C 2.410261 1.402006 0.000000 24 C 2.789484 2.427398 1.401002 0.000000 25 C 2.414903 2.789214 2.410110 1.385625 0.000000 26 C 8.029386 9.069904 9.022835 7.914500 6.704463 27 C 8.693158 9.600115 9.353267 8.131331 7.047300 28 C 10.075956 10.983082 10.711882 9.468114 8.408606 29 C 10.838567 11.845336 11.700415 10.511326 9.370487 30 C 10.322203 11.428960 11.446940 10.352531 9.122659 31 C 8.968733 10.099376 10.178804 9.136794 7.875120 32 H 7.931714 8.380343 8.105465 7.337078 6.829251 33 H 9.095756 10.060200 10.117802 9.214412 8.157096 34 H 5.101350 5.995701 5.841147 4.724120 3.530484 35 H 6.800276 8.069602 8.397510 7.541277 6.166768 36 H 2.928918 4.249166 5.271713 5.286100 4.289829 37 H 1.085047 2.132794 3.388588 3.874308 3.403216 38 H 2.146771 1.084622 2.158819 3.409713 3.873807 39 H 3.874231 3.409997 2.157999 1.084755 2.147986 40 H 3.396685 3.873429 3.393806 2.142727 1.084242 41 H 8.244271 9.036577 8.658456 7.384454 6.401727 42 H 11.915899 12.911624 12.737803 11.528132 10.409256 43 H 11.053528 12.212477 12.313438 11.264895 10.002392 44 H 7.087386 8.244738 8.555547 7.778770 6.543157 45 H 5.417082 6.516327 6.812453 6.093042 4.903585 46 H 6.434201 7.421161 7.300113 6.144566 4.914582 47 H 6.775005 7.931193 8.086511 7.123379 5.811795 48 H 7.826509 8.928814 8.928148 7.816355 6.534787 26 27 28 29 30 26 C 0.000000 27 C 1.395094 0.000000 28 C 2.408672 1.386055 0.000000 29 C 2.827336 2.429362 1.385733 0.000000 30 C 2.444334 2.786227 2.382012 1.390781 0.000000 31 C 1.395997 2.380231 2.723188 2.395637 1.384986 32 H 5.619076 5.602951 6.421824 7.185459 7.198768 33 H 3.147291 3.668650 4.077457 4.069529 3.594860 34 H 3.193306 3.609197 4.993733 5.875404 5.631662 35 H 2.762021 4.039549 4.996662 5.053271 4.100249 36 H 7.295115 8.306670 9.594288 10.024617 9.210514 37 H 8.333659 9.138703 10.508500 11.157427 10.516580 38 H 10.048783 10.624568 12.009725 12.842567 12.380072 39 H 8.136912 8.168722 9.451155 10.586830 10.570044 40 H 5.884264 6.110508 7.449277 8.460198 8.304386 41 H 2.146990 1.082846 2.147989 3.404957 3.868986 42 H 3.911286 3.405842 2.148207 1.084147 2.164168 43 H 3.411581 3.870107 3.379915 2.164164 1.084414 44 H 2.740860 3.990289 4.928696 4.984896 4.050131 45 H 3.459911 4.486701 5.711549 6.135174 5.431127 46 H 3.321303 3.651397 4.732617 5.438253 5.221329 47 H 4.004081 4.723028 5.635283 5.956485 5.402506 48 H 2.662842 3.187277 3.923772 4.232364 3.845055 31 32 33 34 35 31 C 0.000000 32 H 6.465009 0.000000 33 H 3.095910 4.161761 0.000000 34 H 4.431215 5.021441 4.969203 0.000000 35 H 2.829206 7.117598 4.768470 3.475603 0.000000 36 H 7.850877 8.748818 8.541221 5.215264 5.205159 37 H 9.139714 8.392741 9.273996 5.630596 6.813728 38 H 11.034450 9.138736 10.901980 7.019921 8.938386 39 H 9.431746 7.385704 9.488556 5.012575 8.079394 40 H 7.116278 6.460338 7.567755 2.743899 5.625031 41 H 3.368848 5.263989 4.231358 3.170242 4.520148 42 H 3.389600 7.965826 4.836497 6.929568 6.060206 43 H 2.135711 7.988377 4.098849 6.552652 4.572356 44 H 2.805628 5.153825 2.678036 3.641373 2.557971 45 H 4.104052 4.598171 3.786960 2.554649 3.024291 46 H 4.246223 7.404298 6.243892 2.640843 3.062147 47 H 4.424666 8.586227 6.822792 3.872691 2.512517 48 H 3.062909 7.870754 5.725528 3.738135 2.475381 36 37 38 39 40 36 H 0.000000 37 H 2.307409 0.000000 38 H 4.708744 2.456987 0.000000 39 H 6.300454 4.959025 4.305262 0.000000 40 H 4.762082 4.299760 4.958034 2.472845 0.000000 41 H 8.203408 8.800739 10.082818 7.319934 5.419861 42 H 11.087610 12.240592 13.914150 11.562136 9.478776 43 H 9.723179 11.164677 13.132336 11.534629 9.225831 44 H 6.025672 7.100801 9.053254 8.293128 6.099851 45 H 4.826514 5.521778 7.336144 6.663556 4.590591 46 H 5.803015 6.869381 8.446119 6.372130 4.036165 47 H 5.370600 6.959695 8.859865 7.542913 5.155765 48 H 6.700219 8.106169 9.918082 8.081826 5.696982 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952944 2.522288 0.000000 44 H 4.476480 5.984847 4.528435 0.000000 45 H 4.562774 7.194172 6.082295 1.772491 0.000000 46 H 3.490430 6.393474 6.056660 4.762279 4.403547 47 H 4.891461 6.870514 5.982480 4.904835 4.822284 48 H 3.550379 5.129316 4.542552 4.412440 4.735849 46 47 48 46 H 0.000000 47 H 1.775472 0.000000 48 H 1.774978 1.771231 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303627 0.0724297 0.0656430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9366341570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.002277 0.000398 -0.000157 Rot= 1.000000 -0.000006 -0.000026 0.000053 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3140 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085603 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003148 -0.000006896 0.000010867 2 9 0.000011148 -0.000007371 -0.000001600 3 9 0.000006687 -0.000000703 -0.000006234 4 8 0.000025763 0.000005830 -0.000040370 5 7 0.000003550 0.000022299 -0.000005651 6 7 0.000000141 0.000001595 0.000025116 7 7 -0.000002428 0.000021412 0.000003273 8 7 -0.000002394 0.000004146 -0.000013456 9 7 -0.000001361 0.000003647 -0.000004116 10 6 -0.000009917 -0.000024466 -0.000015870 11 6 0.000007110 -0.000022112 -0.000004129 12 6 0.000002338 -0.000010907 -0.000005255 13 6 0.000006996 0.000026519 -0.000016895 14 6 -0.000009187 -0.000023260 -0.000009531 15 6 0.000003381 0.000002301 0.000004127 16 6 -0.000009658 0.000005189 0.000010490 17 6 -0.000001213 0.000019733 -0.000014083 18 6 0.000004870 -0.000013361 0.000017053 19 6 -0.000000290 -0.000010188 0.000004149 20 6 0.000002121 0.000003047 -0.000012837 21 6 -0.000004689 -0.000003951 -0.000005689 22 6 0.000002138 0.000000362 -0.000001237 23 6 -0.000001601 0.000002275 -0.000001008 24 6 -0.000001205 0.000000647 -0.000003350 25 6 0.000000222 0.000007179 0.000005076 26 6 -0.000004771 0.000004910 0.000005670 27 6 0.000006629 0.000000687 -0.000003554 28 6 -0.000012055 0.000002688 0.000009325 29 6 0.000005556 0.000000510 -0.000001717 30 6 0.000000339 0.000001260 0.000000549 31 6 -0.000014259 0.000011741 0.000003629 32 1 -0.000000433 0.000000409 -0.000000505 33 1 -0.000002559 0.000001063 0.000001555 34 1 -0.000005606 -0.000029744 0.000057695 35 1 -0.000001725 0.000002970 0.000004400 36 1 -0.000002773 0.000001056 -0.000000945 37 1 0.000000851 -0.000006094 0.000003920 38 1 -0.000001504 -0.000001190 -0.000000630 39 1 -0.000000687 -0.000000809 -0.000001694 40 1 0.000001616 -0.000005369 -0.000000331 41 1 -0.000002042 -0.000000078 -0.000001175 42 1 -0.000000880 0.000000935 0.000000852 43 1 0.000000634 0.000001201 -0.000000922 44 1 0.000000373 0.000002235 0.000003694 45 1 0.000001547 0.000001646 0.000002518 46 1 -0.000001187 0.000002012 -0.000001429 47 1 -0.000001325 0.000001027 -0.000001774 48 1 -0.000001407 0.000003967 0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057695 RMS 0.000010246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064879 RMS 0.000006245 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= -1.02D-07 DEPred=-1.19D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 5.41D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00313 0.00337 0.00655 0.00800 Eigenvalues --- 0.00958 0.01072 0.01307 0.01593 0.01626 Eigenvalues --- 0.01802 0.01883 0.02065 0.02070 0.02079 Eigenvalues --- 0.02140 0.02147 0.02178 0.02183 0.02184 Eigenvalues --- 0.02185 0.02211 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02260 0.02263 0.02268 0.02275 Eigenvalues --- 0.02381 0.02482 0.02519 0.03103 0.03363 Eigenvalues --- 0.04404 0.04678 0.04796 0.05177 0.05467 Eigenvalues --- 0.05562 0.05625 0.05941 0.06158 0.06625 Eigenvalues --- 0.06994 0.08355 0.08553 0.09587 0.12718 Eigenvalues --- 0.15324 0.15694 0.15853 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16019 0.16034 0.16208 0.16740 0.18341 Eigenvalues --- 0.18931 0.19436 0.20764 0.22031 0.22337 Eigenvalues --- 0.22458 0.22884 0.23292 0.23398 0.23844 Eigenvalues --- 0.23929 0.24592 0.24820 0.24971 0.25002 Eigenvalues --- 0.25027 0.25079 0.25288 0.25834 0.26670 Eigenvalues --- 0.27720 0.28335 0.29312 0.30121 0.30738 Eigenvalues --- 0.31313 0.33439 0.34163 0.34468 0.34522 Eigenvalues --- 0.34564 0.34630 0.34735 0.34795 0.35324 Eigenvalues --- 0.35419 0.35452 0.35477 0.35486 0.35499 Eigenvalues --- 0.35661 0.35830 0.35925 0.36013 0.36440 Eigenvalues --- 0.39435 0.40281 0.41021 0.41735 0.42454 Eigenvalues --- 0.43058 0.43352 0.45517 0.46537 0.46670 Eigenvalues --- 0.46866 0.46998 0.47040 0.47521 0.47724 Eigenvalues --- 0.47900 0.48125 0.50006 0.51234 0.52493 Eigenvalues --- 0.53390 0.54339 0.55411 0.57520 0.59798 Eigenvalues --- 0.63166 0.67723 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.46537886D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15932 0.10724 -0.20241 -0.12625 0.01166 RFO-DIIS coefs: -0.10850 0.06347 0.05003 0.01436 0.03107 Iteration 1 RMS(Cart)= 0.00056429 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27821 -0.00000 0.00006 -0.00002 0.00004 3.27824 R2 3.23740 -0.00001 0.00002 -0.00006 -0.00004 3.23736 R3 2.55641 -0.00001 -0.00001 -0.00002 -0.00003 2.55639 R4 2.53769 0.00001 0.00002 0.00001 0.00003 2.53772 R5 2.65010 0.00003 -0.00001 0.00007 0.00006 2.65016 R6 1.84650 0.00006 -0.00007 0.00015 0.00008 1.84658 R7 2.54831 0.00000 0.00002 -0.00000 0.00002 2.54833 R8 2.54097 -0.00001 -0.00003 -0.00000 -0.00003 2.54094 R9 2.73009 -0.00001 -0.00001 0.00002 0.00002 2.73010 R10 2.49598 -0.00001 -0.00001 -0.00000 -0.00001 2.49597 R11 2.56471 0.00001 0.00001 0.00001 0.00002 2.56473 R12 2.49704 -0.00001 0.00001 -0.00000 0.00001 2.49705 R13 2.46481 -0.00001 -0.00005 0.00001 -0.00004 2.46478 R14 2.60311 0.00000 0.00002 -0.00000 0.00002 2.60313 R15 2.19671 -0.00000 0.00000 -0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04310 0.00000 0.00001 -0.00000 0.00000 2.04311 R18 2.93355 -0.00000 -0.00007 0.00006 -0.00002 2.93353 R19 2.06211 0.00000 0.00001 -0.00001 0.00000 2.06211 R20 2.06245 0.00000 0.00001 -0.00001 0.00000 2.06245 R21 2.95527 0.00002 -0.00005 0.00014 0.00009 2.95536 R22 2.87918 0.00000 -0.00010 0.00008 -0.00002 2.87916 R23 2.89684 -0.00001 -0.00002 -0.00002 -0.00003 2.89681 R24 2.84069 -0.00000 -0.00004 0.00002 -0.00002 2.84068 R25 2.06644 0.00000 0.00000 -0.00002 -0.00001 2.06643 R26 2.06451 -0.00000 -0.00001 0.00000 -0.00001 2.06450 R27 2.06533 0.00000 0.00002 -0.00001 0.00001 2.06534 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00001 2.06499 R29 2.59097 0.00000 -0.00001 0.00002 0.00001 2.59097 R30 2.04208 0.00000 -0.00001 0.00001 0.00000 2.04208 R31 2.77564 -0.00001 0.00001 -0.00003 -0.00002 2.77562 R32 2.70000 0.00000 0.00001 -0.00001 0.00000 2.70000 R33 2.65007 0.00000 -0.00003 0.00002 -0.00001 2.65006 R34 2.64896 -0.00000 -0.00002 0.00002 -0.00000 2.64896 R35 2.61652 -0.00000 0.00002 -0.00002 0.00000 2.61653 R36 2.05044 -0.00000 -0.00000 -0.00000 -0.00001 2.05044 R37 2.64941 -0.00000 -0.00004 0.00002 -0.00001 2.64939 R38 2.04964 0.00000 -0.00001 0.00000 -0.00000 2.04963 R39 2.64751 0.00000 -0.00002 0.00002 -0.00000 2.64751 R40 2.61845 -0.00000 0.00002 -0.00002 -0.00000 2.61845 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04989 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04892 R43 2.63635 0.00000 -0.00000 0.00001 0.00001 2.63636 R44 2.63805 0.00000 -0.00002 0.00003 0.00001 2.63806 R45 2.61926 -0.00000 -0.00003 0.00001 -0.00002 2.61925 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61866 -0.00000 0.00000 -0.00001 -0.00000 2.61866 R48 2.62819 0.00000 -0.00000 -0.00000 -0.00001 2.62819 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61724 0.00000 0.00002 -0.00000 0.00002 2.61726 R51 2.04924 0.00000 -0.00000 0.00000 -0.00000 2.04924 A1 1.56486 -0.00000 -0.00003 0.00001 -0.00002 1.56484 A2 1.85634 0.00001 -0.00001 0.00008 0.00006 1.85640 A3 1.91391 0.00001 -0.00001 0.00002 0.00001 1.91393 A4 2.11159 -0.00000 -0.00003 0.00001 -0.00002 2.11157 A5 2.25712 -0.00001 0.00003 -0.00003 0.00000 2.25712 A6 1.78789 -0.00002 0.00001 -0.00003 -0.00002 1.78787 A7 1.78469 -0.00001 0.00000 -0.00002 -0.00002 1.78467 A8 1.95982 -0.00000 0.00004 -0.00004 0.00000 1.95982 A9 2.01007 0.00001 -0.00001 0.00003 0.00002 2.01009 A10 2.12156 -0.00000 0.00002 -0.00001 0.00001 2.12157 A11 2.15152 -0.00001 -0.00001 -0.00002 -0.00003 2.15149 A12 1.92820 0.00000 0.00001 0.00000 0.00001 1.92821 A13 2.14584 -0.00000 0.00000 -0.00002 -0.00002 2.14582 A14 2.20909 0.00000 -0.00001 0.00002 0.00001 2.20910 A15 1.96619 -0.00001 -0.00001 0.00003 0.00003 1.96622 A16 1.89894 -0.00000 -0.00006 0.00001 -0.00004 1.89890 A17 1.85908 0.00000 -0.00001 -0.00001 -0.00002 1.85906 A18 1.92920 0.00000 -0.00003 0.00001 -0.00002 1.92919 A19 1.91254 0.00001 0.00006 -0.00000 0.00006 1.91260 A20 1.89546 -0.00000 0.00004 -0.00005 -0.00001 1.89545 A21 1.91721 0.00000 -0.00000 0.00000 -0.00000 1.91721 A22 1.92667 -0.00000 -0.00007 -0.00000 -0.00007 1.92660 A23 1.87207 0.00001 -0.00002 0.00007 0.00005 1.87212 A24 1.90771 -0.00000 0.00000 -0.00001 -0.00001 1.90770 A25 1.91390 -0.00001 0.00004 -0.00004 -0.00000 1.91389 A26 1.92607 0.00000 0.00005 -0.00002 0.00003 1.92609 A27 1.94601 -0.00000 -0.00001 0.00000 -0.00001 1.94600 A28 1.92719 -0.00001 -0.00014 0.00006 -0.00008 1.92711 A29 1.88485 0.00000 0.00006 -0.00003 0.00004 1.88489 A30 1.91072 0.00001 0.00004 0.00006 0.00010 1.91082 A31 1.90314 -0.00000 -0.00000 0.00000 0.00000 1.90314 A32 1.89081 -0.00000 0.00006 -0.00010 -0.00005 1.89076 A33 1.92384 0.00000 0.00005 0.00001 0.00006 1.92389 A34 1.92610 0.00000 -0.00002 0.00001 -0.00001 1.92610 A35 1.93083 -0.00001 -0.00002 -0.00004 -0.00007 1.93077 A36 1.89657 0.00000 -0.00001 0.00002 0.00001 1.89658 A37 1.89602 0.00000 0.00001 0.00001 0.00001 1.89603 A38 1.88961 0.00000 -0.00000 -0.00001 -0.00001 1.88960 A39 1.98251 0.00000 -0.00000 0.00002 0.00001 1.98252 A40 2.14369 0.00001 -0.00006 0.00006 -0.00000 2.14369 A41 2.15670 -0.00002 0.00007 -0.00008 -0.00001 2.15669 A42 1.92745 0.00001 0.00004 -0.00000 0.00003 1.92749 A43 2.10648 -0.00001 0.00001 -0.00004 -0.00002 2.10646 A44 2.24900 0.00000 -0.00005 0.00004 -0.00001 2.24899 A45 1.99004 -0.00001 -0.00004 0.00002 -0.00003 1.99002 A46 2.08841 -0.00000 0.00002 -0.00004 -0.00002 2.08839 A47 2.20463 0.00001 0.00002 0.00003 0.00005 2.20468 A48 2.11499 -0.00000 0.00005 -0.00003 0.00002 2.11501 A49 2.09296 0.00000 -0.00001 0.00001 0.00000 2.09296 A50 2.07524 -0.00000 -0.00004 0.00002 -0.00002 2.07522 A51 2.10844 0.00000 0.00002 -0.00001 0.00001 2.10845 A52 2.09856 0.00001 -0.00001 0.00005 0.00004 2.09860 A53 2.07604 -0.00001 -0.00001 -0.00004 -0.00005 2.07599 A54 2.09005 0.00000 0.00002 -0.00001 0.00001 2.09006 A55 2.09952 -0.00000 0.00000 -0.00002 -0.00002 2.09951 A56 2.09357 0.00000 -0.00002 0.00003 0.00001 2.09358 A57 2.09373 -0.00000 0.00002 -0.00002 0.00001 2.09374 A58 2.09516 0.00000 0.00001 -0.00001 0.00000 2.09516 A59 2.09428 -0.00000 -0.00003 0.00003 -0.00001 2.09428 A60 2.08982 0.00000 0.00002 -0.00002 -0.00000 2.08982 A61 2.09353 0.00000 -0.00002 0.00003 0.00001 2.09353 A62 2.09983 -0.00000 0.00001 -0.00001 -0.00000 2.09983 A63 2.10850 0.00000 0.00002 -0.00000 0.00002 2.10851 A64 2.08280 0.00000 -0.00006 0.00005 -0.00000 2.08280 A65 2.09186 -0.00000 0.00004 -0.00005 -0.00001 2.09185 A66 2.10012 0.00001 0.00003 -0.00002 0.00001 2.10013 A67 2.14034 -0.00001 -0.00004 0.00004 -0.00000 2.14034 A68 2.04263 0.00000 0.00001 -0.00002 -0.00001 2.04262 A69 2.09457 -0.00000 -0.00001 0.00001 -0.00000 2.09457 A70 2.08679 0.00000 0.00005 -0.00002 0.00003 2.08682 A71 2.10182 0.00000 -0.00003 0.00001 -0.00002 2.10180 A72 2.06990 0.00000 -0.00002 0.00001 -0.00000 2.06989 A73 2.07637 -0.00000 -0.00000 -0.00001 -0.00002 2.07635 A74 2.13692 0.00000 0.00002 -0.00000 0.00002 2.13694 A75 2.06239 0.00000 -0.00002 0.00001 -0.00001 2.06238 A76 2.10087 0.00000 0.00001 -0.00000 0.00001 2.10088 A77 2.11992 -0.00000 0.00000 -0.00001 -0.00000 2.11992 A78 2.08257 -0.00000 0.00000 -0.00001 -0.00000 2.08257 A79 2.11954 -0.00000 0.00001 -0.00002 -0.00001 2.11953 A80 2.08108 0.00000 -0.00001 0.00002 0.00001 2.08109 A81 2.08279 -0.00001 -0.00000 -0.00000 -0.00001 2.08279 A82 2.05310 0.00001 0.00001 -0.00001 0.00000 2.05310 A83 2.14729 -0.00000 -0.00001 0.00001 0.00000 2.14729 A84 3.14132 0.00000 -0.00003 0.00004 0.00001 3.14132 A85 3.14217 -0.00001 -0.00003 -0.00023 -0.00025 3.14192 D1 0.00079 0.00000 -0.00006 0.00005 -0.00002 0.00078 D2 3.11748 0.00000 0.00013 -0.00004 0.00009 3.11757 D3 0.00681 -0.00000 0.00008 -0.00013 -0.00004 0.00677 D4 -3.11270 -0.00000 -0.00011 0.00006 -0.00005 -3.11275 D5 1.27728 -0.00000 0.00036 -0.00029 0.00006 1.27735 D6 -0.82768 -0.00000 0.00040 -0.00028 0.00012 -0.82756 D7 -2.92681 -0.00000 0.00039 -0.00030 0.00009 -2.92672 D8 0.00253 -0.00000 0.00002 -0.00011 -0.00009 0.00244 D9 3.11128 -0.00001 -0.00022 -0.00004 -0.00026 3.11102 D10 -0.00335 -0.00000 -0.00008 -0.00003 -0.00012 -0.00347 D11 -3.13446 0.00000 0.00005 0.00008 0.00014 -3.13432 D12 -3.10855 -0.00000 0.00018 -0.00011 0.00007 -3.10847 D13 0.04353 0.00000 0.00032 0.00001 0.00033 0.04386 D14 -1.56176 -0.00001 0.00015 -0.00009 0.00006 -1.56169 D15 2.57587 -0.00000 0.00023 -0.00013 0.00010 2.57597 D16 0.53559 0.00000 0.00022 -0.00008 0.00014 0.53573 D17 1.53985 -0.00001 -0.00014 -0.00001 -0.00015 1.53971 D18 -0.60570 -0.00000 -0.00006 -0.00005 -0.00011 -0.60581 D19 -2.64599 -0.00000 -0.00008 0.00000 -0.00007 -2.64606 D20 -0.00098 0.00001 0.00005 0.00022 0.00027 -0.00072 D21 3.13320 -0.00000 -0.00004 -0.00002 -0.00006 3.13314 D22 -0.00093 -0.00001 -0.00010 -0.00024 -0.00033 -0.00127 D23 -3.13497 -0.00000 -0.00001 0.00001 -0.00000 -3.13498 D24 0.00252 0.00001 0.00010 0.00015 0.00026 0.00278 D25 3.13316 0.00000 -0.00004 0.00003 -0.00001 3.13315 D26 -0.00822 0.00000 0.00002 0.00004 0.00007 -0.00815 D27 -3.12469 -0.00000 -0.00017 0.00013 -0.00004 -3.12474 D28 0.01379 -0.00000 0.00004 -0.00015 -0.00010 0.01368 D29 3.14138 -0.00000 0.00004 -0.00009 -0.00005 3.14133 D30 0.92574 0.00001 0.00032 0.00004 0.00035 0.92610 D31 3.04212 0.00000 0.00023 0.00003 0.00026 3.04239 D32 -1.12750 0.00000 0.00032 -0.00003 0.00029 -1.12721 D33 3.05428 0.00000 0.00022 0.00008 0.00030 3.05458 D34 -1.11252 -0.00000 0.00014 0.00007 0.00021 -1.11231 D35 1.00104 -0.00000 0.00022 0.00002 0.00024 1.00128 D36 -1.14053 0.00000 0.00029 0.00002 0.00032 -1.14021 D37 0.97586 0.00000 0.00021 0.00002 0.00023 0.97608 D38 3.08941 -0.00000 0.00030 -0.00004 0.00026 3.08967 D39 -1.05368 -0.00000 0.00009 -0.00003 0.00006 -1.05362 D40 1.07455 0.00000 0.00004 0.00009 0.00013 1.07468 D41 3.13901 -0.00000 0.00006 -0.00002 0.00004 3.13905 D42 3.11887 -0.00000 0.00014 -0.00003 0.00011 3.11898 D43 -1.03609 0.00000 0.00008 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-1.10124 D62 0.98941 -0.00000 0.00021 -0.00010 0.00011 0.98953 D63 2.36380 -0.00000 -0.00074 0.00013 -0.00061 2.36319 D64 -0.80519 0.00000 -0.00053 0.00004 -0.00049 -0.80568 D65 -1.77049 -0.00000 -0.00082 0.00022 -0.00061 -1.77109 D66 1.34371 0.00000 -0.00061 0.00012 -0.00048 1.34323 D67 0.30298 0.00000 -0.00077 0.00019 -0.00058 0.30241 D68 -2.86600 0.00000 -0.00055 0.00010 -0.00046 -2.86646 D69 -0.01292 0.00000 -0.00009 0.00018 0.00009 -0.01283 D70 -3.13942 0.00000 -0.00008 0.00011 0.00003 -3.13939 D71 3.10428 0.00000 0.00012 -0.00003 0.00010 3.10438 D72 -0.02221 -0.00000 0.00013 -0.00009 0.00004 -0.02217 D73 2.87225 0.00001 0.00065 0.00046 0.00110 2.87335 D74 -0.27047 0.00001 0.00065 0.00044 0.00110 -0.26937 D75 -0.28521 0.00001 0.00064 0.00052 0.00116 -0.28405 D76 2.85525 0.00001 0.00065 0.00051 0.00116 2.85641 D77 3.13038 0.00000 0.00002 0.00006 0.00008 3.13046 D78 -0.02970 0.00000 0.00002 0.00012 0.00014 -0.02956 D79 -0.01010 0.00000 0.00002 0.00007 0.00009 -0.01001 D80 3.11301 0.00000 0.00001 0.00013 0.00015 3.11316 D81 -3.13351 -0.00000 -0.00000 -0.00007 -0.00007 -3.13358 D82 -0.00039 -0.00000 0.00004 -0.00012 -0.00008 -0.00047 D83 0.00698 -0.00000 0.00000 -0.00008 -0.00008 0.00690 D84 3.14010 -0.00000 0.00004 -0.00013 -0.00009 3.14001 D85 0.00629 -0.00000 -0.00003 -0.00001 -0.00004 0.00626 D86 3.13854 0.00000 -0.00003 0.00003 0.00000 3.13854 D87 -3.11705 -0.00000 -0.00002 -0.00007 -0.00010 -3.11714 D88 0.01520 -0.00000 -0.00002 -0.00004 -0.00006 0.01514 D89 3.13886 -0.00000 0.00001 -0.00001 0.00000 3.13886 D90 0.00073 -0.00000 0.00002 -0.00004 -0.00002 0.00071 D91 0.00658 -0.00000 0.00001 -0.00004 -0.00004 0.00655 D92 -3.13155 -0.00000 0.00001 -0.00008 -0.00006 -3.13161 D93 3.14126 0.00000 0.00001 -0.00000 0.00001 3.14127 D94 0.00335 0.00000 -0.00001 0.00002 0.00001 0.00336 D95 -0.00380 0.00000 0.00000 0.00003 0.00003 -0.00377 D96 3.14147 0.00000 -0.00002 0.00006 0.00004 3.14151 D97 -0.00012 0.00000 -0.00001 0.00003 0.00002 -0.00010 D98 -3.13320 0.00000 -0.00005 0.00008 0.00003 -3.13316 D99 3.13778 0.00000 0.00001 0.00000 0.00001 3.13780 D100 0.00471 0.00000 -0.00003 0.00005 0.00003 0.00473 D101 -3.12669 0.00000 0.00000 0.00003 0.00003 -3.12665 D102 0.01479 0.00000 0.00001 0.00006 0.00007 0.01486 D103 0.00032 0.00000 -0.00006 0.00007 0.00001 0.00033 D104 -3.14138 0.00000 -0.00006 0.00010 0.00004 -3.14134 D105 -0.01183 -0.00000 -0.00008 0.00007 -0.00001 -0.01184 D106 3.12682 -0.00000 0.00004 -0.00008 -0.00003 3.12678 D107 -3.13847 -0.00000 -0.00002 0.00003 0.00001 -3.13846 D108 0.00017 -0.00000 0.00011 -0.00012 -0.00001 0.00016 D109 3.14080 0.00000 0.00000 -0.00001 -0.00001 3.14079 D110 -0.00061 0.00000 -0.00003 0.00003 0.00000 -0.00061 D111 -0.00068 -0.00000 -0.00000 -0.00004 -0.00005 -0.00073 D112 3.14110 -0.00000 -0.00003 -0.00000 -0.00003 3.14107 D113 -3.14103 -0.00000 0.00004 -0.00005 -0.00000 -3.14103 D114 0.00047 0.00000 -0.00000 0.00002 0.00002 0.00050 D115 0.00038 -0.00000 0.00007 -0.00009 -0.00002 0.00036 D116 -3.14131 0.00000 0.00003 -0.00002 0.00001 -3.14130 D117 0.00012 0.00000 -0.00002 0.00004 0.00002 0.00014 D118 -3.14082 0.00000 -0.00003 0.00004 0.00001 -3.14081 D119 -3.14138 -0.00000 0.00002 -0.00003 -0.00001 -3.14139 D120 0.00086 0.00000 0.00001 -0.00003 -0.00001 0.00085 D121 3.13830 0.00000 0.00006 -0.00008 -0.00003 3.13827 D122 -0.00040 -0.00000 -0.00007 0.00006 -0.00001 -0.00040 D123 -0.00393 0.00000 0.00006 -0.00008 -0.00002 -0.00395 D124 3.14056 -0.00000 -0.00006 0.00006 0.00000 3.14056 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003197 0.000006 NO RMS Displacement 0.000564 0.000004 NO Predicted change in Energy=-4.142175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.975527 6.694406 2 9 0 -1.996040 10.814564 2.800285 3 9 0 2.386002 9.362529 -0.037045 4 8 0 1.081251 8.426732 4.478206 5 7 0 1.111795 11.203302 5.091201 6 7 0 2.121086 10.930599 5.942948 7 7 0 2.692720 12.621166 4.554952 8 7 0 -0.489298 7.380777 6.490234 9 7 0 3.764963 4.212757 11.971317 10 6 0 3.042290 11.805550 5.581867 11 6 0 1.469708 12.208161 4.272592 12 6 0 -0.110607 10.433685 5.115786 13 6 0 -0.055327 9.193624 4.183579 14 6 0 -1.352559 8.342140 4.378431 15 6 0 -1.365018 7.118173 3.455607 16 6 0 -1.475536 7.893538 5.807873 17 6 0 -2.183904 7.276726 8.049881 18 6 0 -0.864464 7.031770 7.768905 19 6 0 2.980144 4.692854 11.260787 20 6 0 0.123102 6.437586 8.679413 21 6 0 -0.114230 6.363196 10.059534 22 6 0 0.816485 5.789591 10.909171 23 6 0 2.015121 5.282681 10.387718 24 6 0 2.267757 5.358455 9.011768 25 6 0 1.327293 5.931413 8.170817 26 6 0 0.068349 9.647013 2.734282 27 6 0 1.184829 9.290597 1.977481 28 6 0 1.299008 9.721506 0.665078 29 6 0 0.334694 10.507051 0.054116 30 6 0 -0.783864 10.869644 0.796823 31 6 0 -0.896106 10.438694 2.108271 32 1 0 3.999030 11.860182 6.083997 33 1 0 0.816426 12.604547 3.507726 34 1 0 0.899972 7.981451 5.328923 35 1 0 -2.211533 8.976119 4.141800 36 1 0 -2.733904 7.068944 8.956565 37 1 0 -1.027215 6.771999 10.479842 38 1 0 0.625619 5.738975 11.975664 39 1 0 3.195429 4.966102 8.609063 40 1 0 1.517437 5.983957 7.104673 41 1 0 1.958206 8.677037 2.422435 42 1 0 0.458086 10.825129 -0.974948 43 1 0 -1.571032 11.482294 0.371409 44 1 0 -0.941469 11.084404 4.838300 45 1 0 -0.252275 10.109233 6.148173 46 1 0 -0.483715 6.498757 3.637702 47 1 0 -2.259109 6.515777 3.635095 48 1 0 -1.364543 7.426502 2.407263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915493 0.000000 3 F 8.709949 5.418592 0.000000 4 O 4.634930 4.241095 4.792242 0.000000 5 N 5.440985 3.880472 5.595620 2.843596 0.000000 6 N 5.929545 5.180784 6.187838 3.081570 1.348520 7 N 7.626430 5.322325 5.639080 4.493995 2.190257 8 N 2.553750 5.260883 7.402707 2.758424 4.374070 9 N 9.342847 12.683881 13.138586 9.005920 10.160857 10 C 7.210227 5.839866 6.162080 4.059575 2.080929 11 C 6.591043 4.015124 5.245016 3.806885 1.344605 12 C 4.083972 3.010229 5.825127 2.419688 1.444708 13 C 4.031232 2.882242 4.878759 1.402404 2.494946 14 C 2.845389 3.002914 5.874901 2.437323 3.842829 15 C 3.712541 3.806697 5.595168 2.956733 5.049560 16 C 1.734772 4.224796 7.157687 2.930780 4.261741 17 C 1.713138 6.333234 9.520136 4.973994 5.918904 18 C 2.540676 6.346431 8.771022 4.069450 5.336420 19 C 8.183251 11.567966 12.239276 7.971891 9.161902 20 C 3.979736 7.629734 9.468508 4.746039 6.046886 21 C 4.695453 8.720814 10.825344 6.069479 7.043727 22 C 6.069414 9.945586 11.621055 6.955711 7.952625 23 C 6.759274 10.210793 11.200822 6.758661 7.995176 24 C 6.292447 9.302237 9.895838 5.601366 7.132274 25 C 4.977648 7.983253 8.958930 4.463466 6.109279 26 C 5.260621 2.372601 3.623907 2.357186 3.010961 27 C 6.418337 3.621796 2.346553 2.647757 3.655000 28 C 7.588021 4.075688 1.342906 4.032841 4.671332 29 C 7.834935 3.615014 2.350767 4.945467 5.144014 30 C 6.921865 2.342277 3.607601 4.795733 4.706010 31 C 5.601584 1.352781 4.066048 3.684362 3.676162 32 H 7.997047 6.914981 6.804946 4.783364 3.123021 33 H 6.773296 3.408003 5.053677 4.297220 2.134976 34 H 4.098548 4.775712 5.736661 0.977167 3.237547 35 H 2.843206 2.286040 6.224900 3.355208 4.111717 36 H 2.447936 7.243886 10.599952 6.037772 6.842759 37 H 4.419362 8.732500 11.356312 6.572929 7.297209 38 H 6.766256 10.808436 12.670213 7.977689 8.802902 39 H 7.118025 9.741549 9.733392 5.788755 7.457852 40 H 4.921555 7.362543 7.948163 3.613272 5.608937 41 H 6.555463 4.510860 2.588813 2.248977 3.771040 42 H 8.868639 4.502803 2.595327 5.989786 6.112980 43 H 7.363371 2.554591 4.507589 5.765141 5.436161 44 H 4.147599 2.310506 6.148651 3.359209 2.072194 45 H 3.493822 3.840126 6.765722 2.719905 2.043248 46 H 4.204543 4.649148 5.471767 2.621575 5.176008 47 H 3.462329 4.386990 6.570058 3.939618 5.954505 48 H 4.608755 3.468749 4.877441 3.357257 5.253570 6 7 8 9 10 6 N 0.000000 7 N 2.260821 0.000000 8 N 4.440142 6.429015 0.000000 9 N 9.174583 11.262926 7.627407 0.000000 10 C 1.320808 1.357197 5.733747 9.949765 0.000000 11 C 2.201486 1.321385 5.662091 11.334241 2.085500 12 C 2.431372 3.599757 3.369386 10.035850 3.469871 13 C 3.293817 4.408823 2.965705 10.002625 4.286326 14 C 4.605871 5.891138 2.475713 10.044538 5.723475 15 C 5.733619 6.925080 3.169355 10.357386 6.776197 16 C 4.709318 6.426090 1.304303 8.888139 5.980440 17 C 6.026848 8.034863 2.305432 7.755938 7.342646 18 C 5.239132 7.363722 1.377518 6.858475 6.544833 19 C 8.241776 10.387924 6.482293 1.162448 9.101892 20 C 5.627375 7.864526 2.461126 5.389773 6.850656 21 C 6.542484 8.794406 3.730422 4.829848 7.722198 22 C 7.266039 9.516658 4.874827 3.508288 8.338233 23 C 7.187920 9.398599 5.085715 2.591229 8.166951 24 C 6.363015 8.531751 4.248443 3.509014 7.343647 25 C 5.530404 7.726038 2.867929 4.831129 6.644498 26 C 4.019559 4.364372 4.421988 11.336618 4.648908 27 C 4.392164 4.473229 5.178325 11.502969 4.771451 28 C 5.476644 5.047928 6.527596 12.816329 5.617569 29 C 6.168381 5.503388 7.202511 13.906996 6.290723 30 C 5.909742 5.410914 6.683853 13.779523 6.197743 31 C 4.904097 4.860978 5.358913 12.560554 5.426337 32 H 2.100165 2.150238 6.354147 9.653933 1.081883 33 H 3.230254 2.148822 6.155327 12.277963 3.145620 34 H 3.250481 5.033878 1.907754 8.156753 4.390585 35 H 5.082884 6.124439 3.320596 10.941181 6.138577 36 H 6.896752 8.924663 3.349370 7.712445 8.196855 37 H 6.912971 9.118936 4.071478 5.633754 8.117121 38 H 8.098337 10.329784 5.833395 3.490679 9.139162 39 H 6.620998 8.676897 4.888487 3.492370 7.481003 40 H 5.116959 7.206588 2.521036 5.645595 6.207661 41 H 4.183191 4.543489 4.921134 10.694639 4.576553 42 H 7.115755 6.228895 8.275872 14.908544 7.115558 43 H 6.706575 6.081007 7.445309 14.692749 6.966786 44 H 3.259317 3.955913 4.080466 10.965855 4.116222 45 H 2.519842 4.185828 2.760010 9.209540 3.748647 46 H 5.633859 6.958087 2.985789 9.629444 6.661421 47 H 6.633472 7.914703 3.468757 10.539731 7.737987 48 H 6.076954 6.932422 4.175979 11.318618 6.976700 11 12 13 14 15 11 C 0.000000 12 C 2.521336 0.000000 13 C 3.379510 1.552358 0.000000 14 C 4.787746 2.541791 1.563907 0.000000 15 C 5.883121 3.914379 2.559831 1.532924 0.000000 16 C 5.444953 2.965529 2.519037 1.503221 2.479226 17 C 7.206653 4.782663 4.811822 3.912261 4.669376 18 C 6.668402 4.379540 4.264139 3.667509 4.343105 19 C 10.372855 8.959404 8.919523 8.913833 9.256535 20 C 7.384643 5.359371 5.276372 4.929842 5.474107 21 C 8.376226 6.403869 6.522395 6.142036 6.763602 22 C 9.255750 7.482674 7.588220 7.339674 7.879067 23 C 9.254972 7.671038 7.620601 7.537446 7.927707 24 C 8.367505 6.825924 6.589131 6.593700 6.867648 25 C 7.390128 5.627719 5.334016 5.232151 5.557890 26 C 3.299952 2.514446 1.523588 2.534739 2.994977 27 C 3.723019 3.582424 2.532639 3.619733 3.661421 28 C 4.384832 4.722607 3.806933 4.766808 4.654185 29 C 4.688024 5.081749 4.350824 5.121852 5.093492 30 C 4.353296 4.392809 3.848366 4.420362 4.634696 31 C 3.662292 3.108405 2.562033 3.123702 3.614008 32 H 3.130455 4.456618 5.211519 6.627600 7.626802 33 H 1.081166 2.856202 3.584847 4.861146 5.904382 34 H 4.393804 2.660855 1.921919 2.471321 3.063453 35 H 4.900483 2.736245 2.167551 1.093508 2.153930 36 H 8.125361 5.740622 5.871152 4.948580 5.668933 37 H 8.620697 6.559055 6.815553 6.308598 7.040868 38 H 10.094562 8.345074 8.550724 8.270889 8.857550 39 H 8.615713 7.281986 6.929954 7.069659 7.210215 40 H 6.838397 5.138704 4.616096 4.607635 4.786510 41 H 4.016285 3.823603 2.724483 3.859954 3.813309 42 H 5.520221 6.129738 5.434686 6.172709 6.057644 43 H 4.999222 5.073612 4.697661 5.095540 5.347923 44 H 2.719674 1.091223 2.188368 2.810781 4.221638 45 H 3.299777 1.091403 2.176408 2.732257 4.175470 46 H 6.067638 4.219905 2.782770 2.168324 1.092488 47 H 6.834743 4.707283 3.511176 2.170249 1.092929 48 H 5.863164 4.236933 2.827024 2.173485 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430811 0.000000 18 C 2.227488 1.371084 0.000000 19 C 7.735097 6.607094 5.696031 0.000000 20 C 3.594604 2.534312 1.468797 4.227325 0.000000 21 C 4.719292 3.026019 2.501364 3.715939 1.402353 22 C 5.975215 4.403344 3.772249 2.451099 2.423324 23 C 6.322676 5.203220 4.267259 1.428781 2.798544 24 C 5.541104 4.941889 3.762379 2.451246 2.423743 25 C 4.158039 3.762047 2.485180 3.716700 1.401769 26 C 3.860728 6.240713 5.749528 10.282195 6.756330 27 C 4.868390 7.230358 6.545418 10.513903 7.360898 28 C 6.122737 8.523084 7.898080 11.848317 8.740507 29 C 6.573667 8.983908 8.545966 12.899332 9.539447 30 C 5.869091 8.214379 7.959001 12.720653 9.088506 31 C 4.527760 6.852678 6.606884 11.480790 7.760641 32 H 6.766194 7.943642 7.057341 8.899881 7.152870 33 H 5.721658 7.617010 7.213799 11.286563 8.078270 34 H 2.424904 4.172594 3.157316 7.094293 3.769990 35 H 2.118838 4.261667 4.330241 9.796930 5.699526 36 H 3.489656 1.080624 2.215112 6.603453 2.939032 37 H 4.825571 2.738136 2.728213 4.581664 2.162546 38 H 6.862845 5.066544 4.646341 2.673800 3.406737 39 H 6.183402 5.881232 4.632017 2.674444 3.407259 40 H 3.779693 4.032938 2.685622 4.591268 2.151686 41 H 4.885248 7.126437 6.265710 9.748566 6.894383 42 H 7.638049 10.050812 9.622561 13.916853 10.609874 43 H 6.514863 8.776181 8.661949 13.615736 9.866210 44 H 3.377414 5.133840 5.001822 9.873161 6.122122 45 H 2.553717 3.920559 3.531618 8.119391 4.475385 46 H 2.763832 4.791994 4.182812 8.565689 5.078466 47 H 2.689457 4.480518 4.393139 9.429952 5.579084 48 H 3.434325 5.703764 5.399361 10.233964 6.521572 21 22 23 24 25 21 C 0.000000 22 C 1.384606 0.000000 23 C 2.410259 1.401998 0.000000 24 C 2.789477 2.427387 1.401002 0.000000 25 C 2.414887 2.789197 2.410106 1.385623 0.000000 26 C 8.029702 9.070183 9.022882 7.914288 6.704218 27 C 8.693492 9.600406 9.353334 8.131154 7.047114 28 C 10.076274 10.983362 10.711943 9.467942 8.408432 29 C 10.838886 11.845622 11.700479 10.511151 9.370301 30 C 10.322514 11.429244 11.446996 10.352338 9.122439 31 C 8.969036 10.099651 10.178848 9.136582 7.874868 32 H 7.933515 8.382301 8.106875 7.337684 6.829589 33 H 9.096525 10.061064 10.118344 9.214482 8.156967 34 H 5.101572 5.995864 5.841089 4.723800 3.530102 35 H 6.800414 8.069706 8.397475 7.541095 6.166563 36 H 2.928705 4.249079 5.271828 5.286344 4.290070 37 H 1.085044 2.132763 3.388563 3.874299 3.403218 38 H 2.146761 1.084620 2.158817 3.409706 3.873789 39 H 3.874220 3.409987 2.158001 1.084753 2.147980 40 H 3.396669 3.873411 3.393797 2.142718 1.084241 41 H 8.244643 9.036900 8.658558 7.384316 6.401593 42 H 11.916216 12.911908 12.737868 11.527963 10.409082 43 H 11.053833 12.212761 12.313495 11.264702 10.002167 44 H 7.087695 8.245055 8.555551 7.778397 6.542650 45 H 5.417619 6.516798 6.812520 6.092670 4.903091 46 H 6.433881 7.420761 7.299708 6.144223 4.914343 47 H 6.774748 7.930876 8.086253 7.123238 5.811759 48 H 7.826312 8.928538 8.927808 7.816003 6.534510 26 27 28 29 30 26 C 0.000000 27 C 1.395101 0.000000 28 C 2.408667 1.386046 0.000000 29 C 2.827347 2.429366 1.385733 0.000000 30 C 2.444348 2.786233 2.382002 1.390777 0.000000 31 C 1.396002 2.380235 2.723177 2.395640 1.384995 32 H 5.618626 5.602318 6.420961 7.184552 7.198017 33 H 3.147196 3.668738 4.077433 4.069272 3.594414 34 H 3.193408 3.609317 4.993844 5.875524 5.631775 35 H 2.762077 4.039609 4.996709 5.053334 4.100310 36 H 7.294920 8.306612 9.594229 10.024493 9.210285 37 H 8.334247 9.139289 10.509068 11.158009 10.517165 38 H 10.049202 10.624990 12.010137 12.842994 12.380504 39 H 8.136499 8.168332 9.450777 10.586455 10.569658 40 H 5.883720 6.110041 7.448851 8.459765 8.303908 41 H 2.147012 1.082845 2.147967 3.404949 3.868990 42 H 3.911296 3.405845 2.148213 1.084146 2.164162 43 H 3.411598 3.870113 3.379904 2.164155 1.084413 44 H 2.740934 3.990384 4.928794 4.985011 4.050246 45 H 3.459927 4.486658 5.711492 6.135170 5.431183 46 H 3.321514 3.651676 4.732939 5.438593 5.221621 47 H 4.004143 4.723136 5.635415 5.956634 5.402618 48 H 2.662854 3.187297 3.923871 4.232551 3.845248 31 32 33 34 35 31 C 0.000000 32 H 6.464471 0.000000 33 H 3.095507 4.161757 0.000000 34 H 4.431313 5.021838 4.969583 0.000000 35 H 2.829260 7.117657 4.768236 3.475642 0.000000 36 H 7.850595 8.748714 8.540350 5.215123 5.205012 37 H 9.140298 8.395010 9.275129 5.631056 6.814069 38 H 11.034875 9.141161 10.903140 7.020195 8.938566 39 H 9.431342 7.385802 9.488369 5.012063 8.079104 40 H 7.115751 6.459884 7.567143 2.743088 5.624666 41 H 3.368862 5.263498 4.231649 3.170390 4.520220 42 H 3.389603 7.964818 4.836229 6.929687 6.060265 43 H 2.135724 7.987619 4.098280 6.552764 4.572418 44 H 2.805719 5.153846 2.677957 3.641420 2.557936 45 H 4.104128 4.598210 3.786908 2.554662 3.024594 46 H 4.246448 7.404339 6.244032 2.640681 3.062155 47 H 4.424731 8.586273 6.822629 3.872602 2.512429 48 H 3.063026 7.870439 5.725364 3.737926 2.475343 36 37 38 39 40 36 H 0.000000 37 H 2.306803 0.000000 38 H 4.708522 2.456926 0.000000 39 H 6.300770 4.959013 4.305260 0.000000 40 H 4.762415 4.299771 4.958015 2.472827 0.000000 41 H 8.203457 8.801348 10.083263 7.319571 5.419439 42 H 11.087501 12.241168 13.914575 11.561770 9.478368 43 H 9.722902 11.165260 13.132774 11.534248 9.225357 44 H 6.024687 7.101492 9.053804 8.292539 6.098953 45 H 4.825858 5.522773 7.336860 6.662915 4.589627 46 H 5.803341 6.869129 8.445680 6.371779 4.036028 47 H 5.371170 6.959438 8.859468 7.542800 5.155881 48 H 6.700473 8.106090 9.917802 8.081413 5.696701 41 42 43 44 45 41 H 0.000000 42 H 4.290323 0.000000 43 H 4.952949 2.522274 0.000000 44 H 4.476599 5.984967 4.528552 0.000000 45 H 4.562733 7.194162 6.082386 1.772488 0.000000 46 H 3.490667 6.393827 6.056944 4.762261 4.403585 47 H 4.891557 6.870674 5.982591 4.904715 4.822434 48 H 3.550314 5.129522 4.542774 4.412389 4.735883 46 47 48 46 H 0.000000 47 H 1.775478 0.000000 48 H 1.774978 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303774 0.0724264 0.0656425 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9459852402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.001024 0.000068 0.000121 Rot= 1.000000 0.000003 -0.000012 0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1361 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2865 882. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085607 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011030 -0.000006397 0.000002793 2 9 0.000003028 -0.000004861 0.000002518 3 9 -0.000002424 0.000001229 0.000000113 4 8 0.000013081 0.000006087 -0.000026661 5 7 0.000002367 -0.000003437 0.000004550 6 7 0.000005212 -0.000015094 -0.000002574 7 7 0.000007398 -0.000016316 -0.000018952 8 7 0.000003342 -0.000006203 -0.000001175 9 7 -0.000005874 -0.000004627 -0.000005201 10 6 -0.000018124 0.000018366 0.000012860 11 6 0.000000477 0.000010238 0.000007724 12 6 0.000002945 0.000004801 -0.000005816 13 6 0.000006269 0.000000202 0.000005462 14 6 0.000005717 -0.000005155 -0.000004326 15 6 -0.000005892 0.000002039 0.000002953 16 6 -0.000026815 0.000007531 0.000001058 17 6 -0.000000006 0.000009234 -0.000004577 18 6 0.000002792 -0.000005744 0.000010023 19 6 0.000006847 0.000006341 0.000005236 20 6 0.000002045 0.000002101 -0.000010324 21 6 -0.000000169 -0.000004756 0.000002891 22 6 -0.000006397 0.000003032 -0.000002701 23 6 0.000002571 -0.000008160 -0.000002782 24 6 -0.000004599 0.000000068 -0.000001880 25 6 0.000001840 0.000005117 0.000001646 26 6 0.000000054 0.000000842 -0.000000285 27 6 0.000001755 -0.000001948 0.000001852 28 6 0.000000943 0.000002427 -0.000004735 29 6 0.000003994 -0.000001285 -0.000000689 30 6 -0.000000253 -0.000000395 0.000006880 31 6 -0.000005911 0.000009143 -0.000002053 32 1 0.000000118 -0.000001819 -0.000000424 33 1 0.000001558 0.000000392 -0.000000039 34 1 -0.000007880 -0.000006591 0.000021889 35 1 -0.000001174 0.000007765 -0.000001178 36 1 -0.000003294 0.000001600 -0.000001538 37 1 0.000001014 -0.000003934 0.000002425 38 1 -0.000000847 -0.000001865 0.000000677 39 1 0.000000929 -0.000001516 -0.000001903 40 1 0.000002437 -0.000004383 0.000001083 41 1 -0.000001888 0.000000699 0.000002489 42 1 0.000000230 0.000000946 0.000000754 43 1 -0.000000112 0.000001298 0.000000452 44 1 -0.000002126 0.000001388 0.000003849 45 1 0.000000893 -0.000002806 -0.000000235 46 1 0.000001743 0.000002283 0.000000517 47 1 0.000001468 0.000001256 -0.000001155 48 1 -0.000000313 0.000000864 -0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026815 RMS 0.000006458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023576 RMS 0.000003576 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= -4.22D-08 DEPred=-4.14D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.96D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00148 0.00316 0.00337 0.00502 0.00777 Eigenvalues --- 0.00951 0.00960 0.01310 0.01608 0.01627 Eigenvalues --- 0.01802 0.01883 0.02048 0.02070 0.02078 Eigenvalues --- 0.02139 0.02147 0.02178 0.02182 0.02184 Eigenvalues --- 0.02193 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02276 0.02293 Eigenvalues --- 0.02450 0.02495 0.02521 0.03129 0.04205 Eigenvalues --- 0.04632 0.04843 0.05194 0.05371 0.05538 Eigenvalues --- 0.05607 0.05885 0.05944 0.06148 0.06711 Eigenvalues --- 0.07028 0.08399 0.08546 0.09643 0.12748 Eigenvalues --- 0.15490 0.15686 0.15904 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16020 0.16035 0.16358 0.16858 0.18394 Eigenvalues --- 0.18949 0.19441 0.21155 0.22038 0.22387 Eigenvalues --- 0.22483 0.22892 0.23332 0.23460 0.23825 Eigenvalues --- 0.23971 0.24651 0.24704 0.24957 0.24987 Eigenvalues --- 0.25027 0.25180 0.25436 0.25851 0.26779 Eigenvalues --- 0.27746 0.28303 0.29331 0.30263 0.30774 Eigenvalues --- 0.31325 0.33291 0.34105 0.34464 0.34527 Eigenvalues --- 0.34544 0.34598 0.34722 0.34829 0.35323 Eigenvalues --- 0.35419 0.35452 0.35481 0.35492 0.35524 Eigenvalues --- 0.35666 0.35832 0.35936 0.36022 0.36394 Eigenvalues --- 0.39863 0.40247 0.41024 0.41736 0.42462 Eigenvalues --- 0.43051 0.43712 0.45504 0.46587 0.46749 Eigenvalues --- 0.46784 0.46929 0.47063 0.47523 0.47767 Eigenvalues --- 0.47992 0.48207 0.50146 0.51301 0.52296 Eigenvalues --- 0.52671 0.54182 0.54539 0.57068 0.60023 Eigenvalues --- 0.63738 0.68115 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.54960659D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90164 -0.66552 -0.25806 -0.07211 0.07810 RFO-DIIS coefs: 0.01595 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065648 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27824 -0.00001 0.00002 0.00000 0.00002 3.27827 R2 3.23736 -0.00000 -0.00004 0.00001 -0.00003 3.23733 R3 2.55639 -0.00000 -0.00004 0.00001 -0.00002 2.55636 R4 2.53772 -0.00000 0.00005 -0.00002 0.00003 2.53775 R5 2.65016 0.00000 0.00008 -0.00005 0.00003 2.65019 R6 1.84658 0.00002 0.00012 -0.00007 0.00005 1.84663 R7 2.54833 -0.00000 0.00005 -0.00002 0.00003 2.54836 R8 2.54094 0.00000 -0.00006 0.00004 -0.00003 2.54091 R9 2.73010 -0.00001 0.00003 -0.00003 -0.00000 2.73010 R10 2.49597 0.00000 -0.00001 -0.00000 -0.00001 2.49596 R11 2.56473 0.00000 0.00001 0.00000 0.00001 2.56474 R12 2.49705 -0.00001 0.00005 -0.00004 0.00001 2.49706 R13 2.46478 0.00001 -0.00004 0.00001 -0.00003 2.46475 R14 2.60313 0.00000 0.00002 0.00001 0.00002 2.60316 R15 2.19671 -0.00001 -0.00000 -0.00000 -0.00001 2.19670 R16 2.04446 -0.00000 0.00001 -0.00001 -0.00000 2.04446 R17 2.04311 0.00000 0.00001 -0.00000 0.00001 2.04311 R18 2.93353 -0.00000 -0.00004 -0.00001 -0.00005 2.93349 R19 2.06211 0.00000 0.00001 0.00000 0.00001 2.06213 R20 2.06245 0.00000 0.00001 -0.00000 0.00001 2.06246 R21 2.95536 0.00000 0.00009 -0.00005 0.00003 2.95539 R22 2.87916 -0.00000 -0.00003 -0.00002 -0.00005 2.87911 R23 2.89681 -0.00000 -0.00003 -0.00001 -0.00004 2.89676 R24 2.84068 0.00000 -0.00002 0.00002 -0.00000 2.84067 R25 2.06643 0.00001 -0.00001 0.00002 0.00001 2.06644 R26 2.06450 0.00000 -0.00002 0.00001 -0.00001 2.06450 R27 2.06534 -0.00000 0.00002 -0.00001 0.00001 2.06534 R28 2.06499 0.00000 -0.00001 0.00001 -0.00000 2.06499 R29 2.59097 0.00000 0.00000 0.00000 0.00001 2.59098 R30 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R31 2.77562 0.00000 -0.00003 0.00002 -0.00001 2.77561 R32 2.70000 0.00000 0.00002 -0.00001 0.00001 2.70002 R33 2.65006 0.00001 -0.00003 0.00002 -0.00000 2.65006 R34 2.64896 0.00000 -0.00003 0.00003 -0.00000 2.64896 R35 2.61653 -0.00000 0.00002 -0.00002 -0.00000 2.61653 R36 2.05044 -0.00000 -0.00000 -0.00000 -0.00001 2.05043 R37 2.64939 0.00000 -0.00004 0.00003 -0.00002 2.64938 R38 2.04963 0.00000 -0.00001 0.00001 -0.00000 2.04963 R39 2.64751 -0.00000 -0.00001 0.00001 -0.00001 2.64750 R40 2.61845 -0.00000 0.00001 -0.00001 -0.00000 2.61845 R41 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04988 R42 2.04892 -0.00000 -0.00000 -0.00000 -0.00000 2.04891 R43 2.63636 -0.00000 0.00001 -0.00000 0.00001 2.63636 R44 2.63806 -0.00000 0.00002 -0.00002 0.00000 2.63806 R45 2.61925 0.00000 -0.00003 0.00002 -0.00001 2.61923 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61866 -0.00000 -0.00001 0.00001 -0.00001 2.61865 R48 2.62819 0.00000 -0.00000 0.00001 0.00000 2.62819 R49 2.04874 -0.00000 -0.00001 0.00000 -0.00000 2.04874 R50 2.61726 -0.00000 0.00002 -0.00002 0.00001 2.61727 R51 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 A1 1.56484 0.00000 -0.00003 0.00002 -0.00001 1.56483 A2 1.85640 -0.00001 0.00007 -0.00013 -0.00006 1.85635 A3 1.91393 0.00000 -0.00003 0.00005 0.00001 1.91394 A4 2.11157 0.00000 0.00003 -0.00005 -0.00002 2.11155 A5 2.25712 -0.00001 -0.00000 0.00000 -0.00000 2.25712 A6 1.78787 -0.00001 0.00005 -0.00008 -0.00003 1.78784 A7 1.78467 -0.00000 0.00002 -0.00004 -0.00002 1.78465 A8 1.95982 0.00000 0.00002 0.00001 0.00003 1.95985 A9 2.01009 0.00001 -0.00005 0.00008 0.00003 2.01012 A10 2.12157 -0.00000 0.00006 -0.00005 0.00000 2.12158 A11 2.15149 -0.00000 -0.00001 -0.00002 -0.00003 2.15146 A12 1.92821 -0.00000 0.00002 -0.00001 0.00001 1.92822 A13 2.14582 0.00000 -0.00002 0.00003 0.00000 2.14582 A14 2.20910 -0.00000 0.00000 -0.00001 -0.00001 2.20909 A15 1.96622 -0.00001 0.00006 -0.00006 -0.00000 1.96621 A16 1.89890 0.00000 -0.00006 0.00004 -0.00002 1.89887 A17 1.85906 0.00000 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Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004036 0.000006 NO RMS Displacement 0.000656 0.000004 NO Predicted change in Energy=-2.740480D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964226 7.976372 6.694760 2 9 0 -1.995940 10.814545 2.800413 3 9 0 2.386033 9.362453 -0.036997 4 8 0 1.081308 8.426672 4.478264 5 7 0 1.111752 11.203484 5.090923 6 7 0 2.121215 10.931039 5.942569 7 7 0 2.692595 12.621119 4.553845 8 7 0 -0.489362 7.380671 6.490346 9 7 0 3.764739 4.212085 11.971232 10 6 0 3.042278 11.805969 5.581099 11 6 0 1.469512 12.208037 4.271894 12 6 0 -0.110521 10.433674 5.115810 13 6 0 -0.055257 9.193616 4.183639 14 6 0 -1.352505 8.342136 4.378547 15 6 0 -1.364930 7.118126 3.455816 16 6 0 -1.475478 7.893701 5.808039 17 6 0 -2.183792 7.277490 8.050219 18 6 0 -0.864476 7.031970 7.769130 19 6 0 2.980031 4.692446 11.260763 20 6 0 0.123016 6.437565 8.679562 21 6 0 -0.114768 6.362045 10.059542 22 6 0 0.815932 5.788318 10.909111 23 6 0 2.015006 5.282374 10.387754 24 6 0 2.268065 5.359203 9.011943 25 6 0 1.327619 5.932286 8.171058 26 6 0 0.068412 9.646965 2.734357 27 6 0 1.184882 9.290528 1.977548 28 6 0 1.299047 9.721449 0.665154 29 6 0 0.334755 10.507023 0.054202 30 6 0 -0.783790 10.869634 0.796926 31 6 0 -0.896033 10.438683 2.108376 32 1 0 3.999107 11.860808 6.083036 33 1 0 0.816082 12.604166 3.507018 34 1 0 0.899930 7.981343 5.328965 35 1 0 -2.211473 8.976108 4.141855 36 1 0 -2.733756 7.070131 8.957021 37 1 0 -1.028129 6.769996 10.479854 38 1 0 0.624685 5.736839 11.975495 39 1 0 3.196062 4.967572 8.609286 40 1 0 1.518113 5.985609 7.105018 41 1 0 1.958251 8.676939 2.422474 42 1 0 0.458138 10.825100 -0.974862 43 1 0 -1.570951 11.482299 0.371518 44 1 0 -0.941536 11.084272 4.838469 45 1 0 -0.251904 10.109268 6.148253 46 1 0 -0.483649 6.498704 3.637976 47 1 0 -2.259048 6.515758 3.635280 48 1 0 -1.364401 7.426422 2.407463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915155 0.000000 3 F 8.709940 5.418593 0.000000 4 O 4.634864 4.241059 4.792241 0.000000 5 N 5.440601 3.880136 5.595422 2.843759 0.000000 6 N 5.929381 5.180509 6.187552 3.081794 1.348533 7 N 7.626061 5.321710 5.638148 4.493923 2.190252 8 N 2.553741 5.260881 7.402808 2.758550 4.374454 9 N 9.342911 12.683920 13.138672 9.006005 10.161529 10 C 7.210003 5.839416 6.161528 4.059716 2.080911 11 C 6.590546 4.014528 5.244417 3.806837 1.344591 12 C 4.083509 3.010138 5.825095 2.419707 1.444707 13 C 4.031068 2.882182 4.878747 1.402422 2.494923 14 C 2.845395 3.002886 5.874925 2.437321 3.842831 15 C 3.712828 3.806736 5.595219 2.956649 5.049523 16 C 1.734785 4.224693 7.157720 2.930788 4.261770 17 C 1.713121 6.332971 9.520160 4.973968 5.918740 18 C 2.540692 6.346356 8.771122 4.069529 5.336647 19 C 8.183321 11.567970 12.239330 7.971944 9.162479 20 C 3.979752 7.629700 9.468612 4.746133 6.047307 21 C 4.695446 8.721154 10.825736 6.069921 7.044932 22 C 6.069426 9.945882 11.621401 6.956086 7.953795 23 C 6.759333 10.210796 11.200899 6.758733 7.995739 24 C 6.292517 9.301913 9.895617 5.601071 7.132116 25 C 4.977718 7.982877 8.958709 4.463111 6.108958 26 C 5.260472 2.372584 3.623910 2.357177 3.010766 27 C 6.418270 3.621790 2.346557 2.647745 3.654839 28 C 7.587947 4.075675 1.342920 4.032824 4.671074 29 C 7.834825 3.615022 2.350766 4.945455 5.143670 30 C 6.921685 2.342286 3.607603 4.795718 4.705629 31 C 5.601367 1.352769 4.066061 3.684350 3.675827 32 H 7.996941 6.914541 6.804307 4.783528 3.123009 33 H 6.772658 3.407271 5.053067 4.297106 2.134967 34 H 4.098429 4.775633 5.736682 0.977194 3.237858 35 H 2.843138 2.285995 6.224880 3.355213 4.111661 36 H 2.447900 7.243537 10.599969 6.037730 6.842460 37 H 4.419361 8.733204 11.357002 6.573689 7.299006 38 H 6.766236 10.808928 12.670730 7.978232 8.804475 39 H 7.118106 9.740995 9.732900 5.788169 7.457200 40 H 4.921667 7.361849 7.947625 3.612399 5.607846 41 H 6.555456 4.510856 2.588808 2.248986 3.771022 42 H 8.868536 4.502811 2.595324 5.989773 6.112620 43 H 7.363160 2.554611 4.507589 5.765128 5.435753 44 H 4.146822 2.310453 6.148785 3.359239 2.072182 45 H 3.493509 3.840197 6.765631 2.719825 2.043236 46 H 4.204842 4.649196 5.471888 2.621495 5.176033 47 H 3.462815 4.387003 6.570089 3.939567 5.954491 48 H 4.608992 3.468808 4.877433 3.357113 5.253426 6 7 8 9 10 6 N 0.000000 7 N 2.260840 0.000000 8 N 4.440753 6.429399 0.000000 9 N 9.175528 11.264057 7.627413 0.000000 10 C 1.320803 1.357202 5.734324 9.951022 0.000000 11 C 2.201497 1.321387 5.662347 11.335040 2.085490 12 C 2.431367 3.599747 3.369525 10.036067 3.469846 13 C 3.293858 4.408573 2.965824 10.002731 4.286258 14 C 4.606008 5.890947 2.475707 10.044520 5.723494 15 C 5.733712 6.924746 3.169215 10.357166 6.776148 16 C 4.709536 6.426066 1.304288 8.888145 5.980591 17 C 6.026915 8.034809 2.305416 7.756035 7.342717 18 C 5.239601 7.364061 1.377531 6.858502 6.545324 19 C 8.242622 10.388899 6.482294 1.162445 9.103004 20 C 5.628076 7.865152 2.461123 5.389805 6.851447 21 C 6.544066 8.796021 3.730560 4.829851 7.723969 22 C 7.267592 9.518321 4.874922 3.508287 8.340052 23 C 7.188767 9.399510 5.085716 2.591233 8.168018 24 C 6.363017 8.531722 4.248316 3.509033 7.343765 25 C 5.530235 7.725792 2.867758 4.831146 6.644403 26 C 4.019386 4.363767 4.422064 11.336694 4.648560 27 C 4.391968 4.472509 5.178416 11.503042 4.771052 28 C 5.476328 5.046977 6.527673 12.816401 5.616991 29 C 6.167989 5.502327 7.202583 13.907072 6.290034 30 C 5.909354 5.409935 6.683905 13.779594 6.197082 31 C 4.903797 4.860205 5.358962 12.560623 5.425824 32 H 2.100162 2.150226 6.354832 9.655504 1.081883 33 H 3.230268 2.148822 6.155431 12.278621 3.145613 34 H 3.250962 5.034082 1.907812 8.156847 4.391013 35 H 5.082963 6.124191 3.320617 10.941215 6.138521 36 H 6.896686 8.924500 3.349362 7.712609 8.196803 37 H 6.915173 9.121240 4.071777 5.633711 8.119547 38 H 8.100341 10.332011 5.833537 3.490678 9.141521 39 H 6.620394 8.676224 4.888283 3.492397 7.480457 40 H 5.115887 7.205406 2.520710 5.645597 6.206610 41 H 4.183132 4.542968 4.921250 10.694724 4.576336 42 H 7.115328 6.227767 8.275939 14.908620 7.114809 43 H 6.706160 6.080016 7.445350 14.692820 6.966087 44 H 3.259288 3.955985 4.080419 10.965961 4.116202 45 H 2.519783 4.185882 2.760191 9.209629 3.748612 46 H 5.634010 6.957824 2.985618 9.629153 6.661453 47 H 6.633626 7.914414 3.468611 10.539498 7.737997 48 H 6.076910 6.931886 4.175850 11.318380 6.976476 11 12 13 14 15 11 C 0.000000 12 C 2.521321 0.000000 13 C 3.379266 1.552334 0.000000 14 C 4.787519 2.541774 1.563924 0.000000 15 C 5.882792 3.914331 2.559811 1.532902 0.000000 16 C 5.444833 2.965427 2.519024 1.503218 2.479252 17 C 7.206432 4.782333 4.811719 3.912248 4.669526 18 C 6.668570 4.379514 4.264187 3.667528 4.343104 19 C 10.373527 8.959557 8.919596 8.913810 9.256339 20 C 7.385048 5.359455 5.276450 4.929836 5.473999 21 C 8.377495 6.404582 6.522850 6.142187 6.763413 22 C 9.257030 7.483314 7.588610 7.339780 7.878842 23 C 9.255599 7.671190 7.620686 7.537430 7.927529 24 C 8.367333 6.825524 6.588859 6.593540 6.867532 25 C 7.389767 5.627192 5.333679 5.231977 5.557836 26 C 3.299423 2.514408 1.523561 2.534747 2.994996 27 C 3.722485 3.582394 2.532622 3.619748 3.661441 28 C 4.384148 4.722551 3.806900 4.766814 4.654230 29 C 4.687222 5.081686 4.350793 5.121869 5.093577 30 C 4.352482 4.392735 3.848328 4.420373 4.634786 31 C 3.661588 3.108330 2.561994 3.123708 3.614078 32 H 3.130440 4.456600 5.211477 6.627676 7.626809 33 H 1.081169 2.856193 3.584536 4.860785 5.903903 34 H 4.393946 2.660898 1.921916 2.471220 3.063237 35 H 4.900196 2.736254 2.167561 1.093513 2.153923 36 H 8.125020 5.740181 5.871007 4.948563 5.669149 37 H 8.622602 6.560298 6.816358 6.308946 7.040720 38 H 10.096316 8.346021 8.551295 8.271063 8.857283 39 H 8.615003 7.281218 6.929421 7.069392 7.210116 40 H 6.837219 5.137576 4.615329 4.607311 4.786565 41 H 4.015952 3.823611 2.724495 3.859977 3.813296 42 H 5.519406 6.129672 5.434652 6.172724 6.057734 43 H 4.998404 5.073537 4.697623 5.095549 5.348022 44 H 2.719744 1.091230 2.188350 2.810647 4.221530 45 H 3.299822 1.091406 2.176418 2.732387 4.175521 46 H 6.067386 4.219860 2.782772 2.168317 1.092484 47 H 6.834433 4.707250 3.511170 2.170235 1.092933 48 H 5.862679 4.236854 2.826948 2.173441 1.092745 16 17 18 19 20 16 C 0.000000 17 C 2.430801 0.000000 18 C 2.227505 1.371089 0.000000 19 C 7.735102 6.607202 5.696061 0.000000 20 C 3.594601 2.534346 1.468790 4.227360 0.000000 21 C 4.719404 3.025934 2.501369 3.715949 1.402351 22 C 5.975293 4.403321 3.772257 2.451106 2.423333 23 C 6.322681 5.203313 4.267282 1.428787 2.798573 24 C 5.541010 4.942040 3.762385 2.451256 2.423752 25 C 4.157928 3.762205 2.485183 3.716712 1.401767 26 C 3.860706 6.240611 5.749558 10.282237 6.756382 27 C 4.868399 7.230327 6.545485 10.513943 7.360975 28 C 6.122738 8.523045 7.898139 11.848355 8.740577 29 C 6.573663 8.983833 8.546009 12.899373 9.539505 30 C 5.869061 8.214242 7.959008 12.720688 9.088536 31 C 4.527715 6.852515 6.606877 11.480823 7.760663 32 H 6.766436 7.943857 7.057977 8.901281 7.153852 33 H 5.721401 7.616653 7.213823 11.287097 8.078522 34 H 2.424821 4.172526 3.157347 7.094357 3.770059 35 H 2.118836 4.261618 4.330266 9.796956 5.699547 36 H 3.489644 1.080624 2.215118 6.603634 2.939094 37 H 4.825836 2.737925 2.728266 4.581635 2.162567 38 H 6.862962 5.066453 4.646340 2.673809 3.406738 39 H 6.183244 5.881421 4.632016 2.674453 3.407261 40 H 3.779492 4.033170 2.685637 4.591263 2.151685 41 H 4.885285 7.126465 6.265815 9.748620 6.894493 42 H 7.638044 10.050742 9.622605 13.916893 10.609933 43 H 6.514823 8.776015 8.661939 13.615771 9.866228 44 H 3.377115 5.133238 5.001586 9.873196 6.122022 45 H 2.553746 3.920285 3.531607 8.119429 4.475432 46 H 2.763859 4.792169 4.182803 8.565427 5.078324 47 H 2.689533 4.480802 4.393179 9.429762 5.578990 48 H 3.434328 5.703883 5.399351 10.233750 6.521463 21 22 23 24 25 21 C 0.000000 22 C 1.384606 0.000000 23 C 2.410260 1.401989 0.000000 24 C 2.789453 2.427360 1.400999 0.000000 25 C 2.414859 2.789173 2.410109 1.385622 0.000000 26 C 8.030105 9.070532 9.022936 7.914004 6.703891 27 C 8.693890 9.600751 9.353393 8.130886 7.046824 28 C 10.076656 10.983696 10.712000 9.467685 8.408161 29 C 10.839269 11.845960 11.700534 10.510892 9.370024 30 C 10.322888 11.429575 11.447040 10.352061 9.122132 31 C 8.969414 10.099983 10.178889 9.136293 7.874538 32 H 7.935551 8.384435 8.108209 7.337975 6.829646 33 H 9.097589 10.062145 10.118824 9.214225 8.156526 34 H 5.101970 5.996203 5.841162 4.723530 3.529737 35 H 6.800627 8.069879 8.397503 7.540956 6.166402 36 H 2.928487 4.248998 5.271985 5.286634 4.290361 37 H 1.085041 2.132724 3.388536 3.874273 3.403211 38 H 2.146754 1.084620 2.158809 3.409685 3.873765 39 H 3.874196 3.409962 2.157995 1.084752 2.147975 40 H 3.396648 3.873385 3.393788 2.142702 1.084239 41 H 8.245056 9.037258 8.658636 7.384067 6.401331 42 H 11.916591 12.912243 12.737923 11.527711 10.408817 43 H 11.054197 12.213087 12.313535 11.264425 10.001859 44 H 7.088200 8.245515 8.555567 7.777907 6.542032 45 H 5.418363 6.517411 6.812573 6.092132 4.902429 46 H 6.433604 7.420443 7.299469 6.144095 4.914301 47 H 6.774415 7.930529 8.086079 7.123262 5.811876 48 H 7.826161 8.928341 8.927619 7.815840 6.534405 26 27 28 29 30 26 C 0.000000 27 C 1.395103 0.000000 28 C 2.408654 1.386039 0.000000 29 C 2.827343 2.429370 1.385730 0.000000 30 C 2.444342 2.786237 2.381995 1.390779 0.000000 31 C 1.396003 2.380248 2.723176 2.395650 1.384998 32 H 5.618284 5.601895 6.420329 7.183805 7.197325 33 H 3.146593 3.668172 4.076702 4.068368 3.593437 34 H 3.193385 3.609315 4.993836 5.875509 5.631742 35 H 2.762059 4.039593 4.996672 5.053304 4.100277 36 H 7.294776 8.306559 9.594167 10.024379 9.210090 37 H 8.334991 9.140006 10.509765 11.158721 10.517882 38 H 10.049734 10.625511 12.010650 12.843518 12.381026 39 H 8.135951 8.167787 9.450251 10.585937 10.569131 40 H 5.883013 6.109376 7.448244 8.459168 8.303282 41 H 2.147025 1.082843 2.147958 3.404946 3.868993 42 H 3.911291 3.405847 2.148215 1.084144 2.164162 43 H 3.411593 3.870118 3.379897 2.164156 1.084414 44 H 2.741010 3.990494 4.928901 4.985113 4.050312 45 H 3.459915 4.486588 5.711412 6.135132 5.431185 46 H 3.321573 3.651753 4.733050 5.438735 5.221751 47 H 4.004146 4.723143 5.635437 5.956688 5.402674 48 H 2.662823 3.187250 3.923869 4.232619 3.845341 31 32 33 34 35 31 C 0.000000 32 H 6.463958 0.000000 33 H 3.094648 4.161743 0.000000 34 H 4.431275 5.022328 4.969609 0.000000 35 H 2.829230 7.117653 4.767799 3.475574 0.000000 36 H 7.850370 8.748819 8.539872 5.215052 5.204936 37 H 9.141026 8.397708 9.276805 5.631735 6.814505 38 H 11.035396 9.143894 10.904674 7.020678 8.938825 39 H 9.430807 7.385359 9.487624 5.011541 8.078845 40 H 7.115082 6.458928 7.565960 2.742165 5.624343 41 H 3.368877 5.263253 4.231300 3.170424 4.520218 42 H 3.389609 7.963986 4.835333 6.929673 6.060229 43 H 2.135726 7.986880 4.097300 6.552726 4.572384 44 H 2.805756 5.153825 2.678070 3.641395 2.557805 45 H 4.104147 4.598178 3.786982 2.554607 3.024830 46 H 4.246548 7.404430 6.243646 2.640446 3.062156 47 H 4.424770 8.586360 6.822139 3.872421 2.512410 48 H 3.063093 7.870250 5.724732 3.737687 2.475313 36 37 38 39 40 36 H 0.000000 37 H 2.306137 0.000000 38 H 4.708289 2.456858 0.000000 39 H 6.301144 4.958987 4.305243 0.000000 40 H 4.762824 4.299783 4.957989 2.472799 0.000000 41 H 8.203479 8.802061 10.083789 7.319031 5.418782 42 H 11.087392 12.241870 13.915096 11.561261 9.477799 43 H 9.722664 11.165971 13.133294 11.533729 9.224746 44 H 6.023939 7.102514 9.054570 8.291731 6.097827 45 H 4.825465 5.524132 7.337799 6.661996 4.588346 46 H 5.803598 6.868869 8.445299 6.371700 4.036174 47 H 5.371555 6.959022 8.858997 7.542933 5.156266 48 H 6.700656 8.106015 9.917581 8.081236 5.696653 41 42 43 44 45 41 H 0.000000 42 H 4.290318 0.000000 43 H 4.952952 2.522271 0.000000 44 H 4.476724 5.985071 4.528603 0.000000 45 H 4.562651 7.194119 6.082415 1.772502 0.000000 46 H 3.490706 6.393977 6.057078 4.762172 4.403563 47 H 4.891545 6.870730 5.982654 4.904572 4.822548 48 H 3.550216 5.129598 4.542892 4.412310 4.735908 46 47 48 46 H 0.000000 47 H 1.775482 0.000000 48 H 1.774978 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303955 0.0724237 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9646516951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.001198 -0.000008 0.000195 Rot= 1.000000 0.000005 -0.000015 0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2950. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2744 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2841 2412. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085609 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012122 -0.000004458 -0.000002946 2 9 -0.000004119 -0.000000075 0.000003268 3 9 -0.000010130 0.000003276 0.000006084 4 8 -0.000001518 0.000003974 0.000002127 5 7 0.000006373 -0.000027183 0.000008937 6 7 -0.000011304 0.000008996 0.000003667 7 7 -0.000008370 -0.000000279 0.000008562 8 7 0.000017164 -0.000006090 0.000007094 9 7 0.000003005 0.000000252 -0.000000639 10 6 0.000010451 -0.000000314 -0.000012178 11 6 0.000007573 0.000014474 -0.000005318 12 6 0.000001459 0.000020139 -0.000000497 13 6 0.000005473 -0.000019453 0.000011792 14 6 0.000008779 0.000006886 -0.000001783 15 6 -0.000012523 -0.000002425 -0.000001482 16 6 -0.000041917 0.000009454 -0.000000418 17 6 0.000002245 0.000003601 0.000003492 18 6 -0.000001037 -0.000002723 -0.000005120 19 6 -0.000010427 -0.000003849 -0.000003005 20 6 0.000000545 0.000000393 -0.000008039 21 6 0.000000868 -0.000004803 0.000011104 22 6 -0.000012687 0.000006180 0.000000902 23 6 0.000013680 -0.000004824 -0.000003271 24 6 -0.000002238 -0.000000030 -0.000001728 25 6 0.000003936 0.000000679 -0.000002670 26 6 0.000000585 0.000003450 -0.000008818 27 6 -0.000003148 -0.000001972 0.000003867 28 6 0.000013537 0.000000002 -0.000016558 29 6 -0.000001278 -0.000000320 0.000004126 30 6 -0.000002390 0.000000981 0.000007403 31 6 0.000002469 0.000001518 -0.000011454 32 1 0.000000051 -0.000002420 0.000001194 33 1 0.000004422 -0.000001706 0.000000045 34 1 0.000002206 0.000002820 0.000000327 35 1 0.000001240 0.000004591 -0.000000022 36 1 -0.000003821 0.000001927 -0.000001999 37 1 0.000001168 -0.000002326 0.000000668 38 1 -0.000000826 -0.000001449 0.000000756 39 1 0.000001518 -0.000001389 -0.000002668 40 1 0.000002555 -0.000003291 0.000001816 41 1 -0.000001951 0.000000963 0.000003746 42 1 0.000000874 0.000001229 -0.000000188 43 1 0.000000075 0.000001564 0.000000375 44 1 -0.000000865 -0.000002918 0.000005497 45 1 -0.000000635 -0.000004386 -0.000003461 46 1 0.000003152 0.000001077 0.000000976 47 1 0.000003588 0.000001710 -0.000001041 48 1 0.000000072 -0.000001455 -0.000002521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041917 RMS 0.000007246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018708 RMS 0.000003563 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= -2.24D-08 DEPred=-2.74D-08 R= 8.16D-01 Trust test= 8.16D-01 RLast= 3.13D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00141 0.00307 0.00336 0.00430 0.00766 Eigenvalues --- 0.00920 0.00958 0.01311 0.01619 0.01669 Eigenvalues --- 0.01803 0.01884 0.02046 0.02069 0.02078 Eigenvalues --- 0.02138 0.02147 0.02178 0.02182 0.02185 Eigenvalues --- 0.02194 0.02210 0.02218 0.02218 0.02236 Eigenvalues --- 0.02245 0.02261 0.02269 0.02276 0.02296 Eigenvalues --- 0.02457 0.02497 0.02541 0.03113 0.04485 Eigenvalues --- 0.04713 0.04890 0.05198 0.05438 0.05582 Eigenvalues --- 0.05644 0.05930 0.06137 0.06452 0.06795 Eigenvalues --- 0.06999 0.08419 0.08533 0.09685 0.12772 Eigenvalues --- 0.15525 0.15665 0.15922 0.15937 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16028 0.16048 0.16380 0.16887 0.18361 Eigenvalues --- 0.18979 0.19571 0.21179 0.22038 0.22424 Eigenvalues --- 0.22510 0.22900 0.23191 0.23538 0.23752 Eigenvalues --- 0.23963 0.24563 0.24699 0.24948 0.24982 Eigenvalues --- 0.25027 0.25181 0.25494 0.25864 0.26779 Eigenvalues --- 0.27944 0.28387 0.29406 0.30129 0.30996 Eigenvalues --- 0.31771 0.33381 0.34257 0.34479 0.34530 Eigenvalues --- 0.34580 0.34673 0.34782 0.34930 0.35322 Eigenvalues --- 0.35419 0.35452 0.35481 0.35491 0.35547 Eigenvalues --- 0.35675 0.35874 0.35973 0.36065 0.36451 Eigenvalues --- 0.39831 0.40243 0.41073 0.41727 0.42464 Eigenvalues --- 0.43107 0.43754 0.45507 0.46616 0.46713 Eigenvalues --- 0.46880 0.47034 0.47245 0.47668 0.47846 Eigenvalues --- 0.48005 0.48180 0.50919 0.51327 0.52354 Eigenvalues --- 0.53856 0.54189 0.54470 0.57077 0.60454 Eigenvalues --- 0.65391 0.67714 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.30242240D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27517 -0.34658 0.07142 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052307 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27827 -0.00001 0.00000 -0.00004 -0.00003 3.27824 R2 3.23733 -0.00000 -0.00001 -0.00001 -0.00001 3.23732 R3 2.55636 0.00000 -0.00000 0.00000 -0.00000 2.55636 R4 2.53775 -0.00001 0.00000 -0.00001 -0.00001 2.53774 R5 2.65019 -0.00000 0.00000 0.00000 0.00001 2.65020 R6 1.84663 -0.00000 0.00001 0.00002 0.00003 1.84665 R7 2.54836 -0.00001 0.00001 -0.00000 0.00000 2.54836 R8 2.54091 0.00001 -0.00000 0.00001 0.00001 2.54092 R9 2.73010 0.00000 -0.00000 0.00000 -0.00000 2.73010 R10 2.49596 0.00000 -0.00000 0.00000 0.00000 2.49596 R11 2.56474 -0.00000 0.00000 -0.00001 -0.00000 2.56474 R12 2.49706 -0.00001 0.00000 -0.00000 0.00000 2.49706 R13 2.46475 0.00002 -0.00001 0.00002 0.00002 2.46477 R14 2.60316 -0.00000 0.00001 -0.00000 0.00000 2.60316 R15 2.19670 0.00000 -0.00000 0.00000 0.00000 2.19670 R16 2.04446 -0.00000 -0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93349 0.00001 -0.00001 0.00001 0.00000 2.93349 R19 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06246 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95539 -0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.87911 0.00001 -0.00001 0.00002 0.00001 2.87912 R23 2.89676 0.00001 -0.00001 0.00001 0.00000 2.89677 R24 2.84067 0.00000 0.00000 0.00001 0.00001 2.84068 R25 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R26 2.06450 0.00000 -0.00000 0.00001 0.00000 2.06450 R27 2.06534 -0.00000 0.00000 -0.00001 -0.00001 2.06534 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59098 0.00000 0.00000 0.00000 0.00001 2.59099 R30 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R31 2.77561 0.00000 -0.00000 0.00001 0.00001 2.77562 R32 2.70002 -0.00001 0.00000 -0.00001 -0.00001 2.70001 R33 2.65006 0.00001 -0.00000 0.00002 0.00001 2.65007 R34 2.64896 0.00001 -0.00000 0.00001 0.00001 2.64896 R35 2.61653 -0.00001 -0.00000 -0.00001 -0.00001 2.61652 R36 2.05043 -0.00000 -0.00000 -0.00000 -0.00001 2.05043 R37 2.64938 0.00001 -0.00000 0.00001 0.00001 2.64938 R38 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 -0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61845 R41 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 -0.00001 -0.00001 2.04891 R43 2.63636 -0.00000 0.00000 -0.00000 -0.00000 2.63636 R44 2.63806 0.00000 -0.00000 0.00000 0.00000 2.63807 R45 2.61923 0.00001 -0.00000 0.00001 0.00001 2.61924 R46 2.04628 -0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 -0.00000 0.00000 -0.00000 2.61865 R48 2.62819 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61727 -0.00001 0.00000 -0.00001 -0.00001 2.61726 R51 2.04924 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56483 0.00000 0.00000 0.00000 0.00000 1.56483 A2 1.85635 0.00000 -0.00002 -0.00000 -0.00002 1.85632 A3 1.91394 -0.00000 0.00000 -0.00002 -0.00001 1.91393 A4 2.11155 0.00000 -0.00000 0.00001 0.00000 2.11155 A5 2.25712 0.00000 -0.00000 0.00001 0.00001 2.25713 A6 1.78784 0.00000 -0.00001 0.00002 0.00002 1.78786 A7 1.78465 0.00000 -0.00000 0.00001 0.00001 1.78466 A8 1.95985 -0.00000 0.00001 0.00000 0.00001 1.95986 A9 2.01012 -0.00000 0.00001 -0.00002 -0.00001 2.01011 A10 2.12158 -0.00000 0.00000 0.00000 0.00000 2.12158 A11 2.15146 0.00000 -0.00001 0.00001 0.00001 2.15147 A12 1.92822 -0.00000 0.00000 0.00000 0.00000 1.92822 A13 2.14582 0.00000 0.00000 -0.00000 0.00000 2.14582 A14 2.20909 -0.00000 -0.00000 0.00000 -0.00000 2.20909 A15 1.96621 0.00000 -0.00000 0.00000 -0.00000 1.96621 A16 1.89887 0.00000 -0.00000 0.00006 0.00006 1.89893 A17 1.85905 0.00000 -0.00000 -0.00002 -0.00002 1.85903 A18 1.92918 0.00000 0.00000 0.00001 0.00002 1.92920 A19 1.91264 -0.00000 0.00001 -0.00004 -0.00004 1.91260 A20 1.89546 -0.00000 0.00000 -0.00002 -0.00002 1.89544 A21 1.91724 -0.00001 0.00001 -0.00002 -0.00002 1.91723 A22 1.92656 0.00001 -0.00001 0.00004 0.00003 1.92660 A23 1.87212 0.00000 -0.00000 0.00002 0.00002 1.87214 A24 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A25 1.91390 0.00000 0.00000 -0.00001 -0.00001 1.91389 A26 1.92611 -0.00001 0.00000 -0.00002 -0.00002 1.92609 A27 1.94598 0.00000 -0.00000 0.00000 -0.00000 1.94598 A28 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A29 1.88488 -0.00000 -0.00001 -0.00000 -0.00001 1.88487 A30 1.91087 -0.00000 0.00001 -0.00001 0.00000 1.91087 A31 1.90315 0.00000 0.00000 0.00001 0.00002 1.90317 A32 1.89075 0.00000 0.00000 -0.00000 -0.00000 1.89075 A33 1.92392 -0.00000 0.00000 -0.00003 -0.00002 1.92389 A34 1.92610 0.00000 0.00000 0.00002 0.00002 1.92612 A35 1.93073 0.00000 -0.00000 0.00002 0.00001 1.93074 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89660 A37 1.89604 -0.00000 0.00000 -0.00001 -0.00001 1.89603 A38 1.88959 -0.00000 -0.00000 -0.00000 -0.00000 1.88959 A39 1.98251 0.00000 -0.00000 -0.00000 -0.00000 1.98251 A40 2.14368 0.00001 -0.00000 0.00003 0.00003 2.14372 A41 2.15671 -0.00001 0.00000 -0.00003 -0.00003 2.15668 A42 1.92752 0.00000 0.00001 0.00001 0.00002 1.92753 A43 2.10643 -0.00001 -0.00001 -0.00003 -0.00004 2.10639 A44 2.24899 0.00000 0.00000 0.00002 0.00002 2.24901 A45 1.98998 -0.00000 -0.00001 -0.00002 -0.00003 1.98995 A46 2.08838 0.00000 -0.00000 0.00001 0.00001 2.08839 A47 2.20473 0.00000 0.00001 0.00001 0.00002 2.20475 A48 2.11502 -0.00000 0.00000 -0.00001 -0.00001 2.11502 A49 2.09298 0.00001 0.00000 0.00002 0.00003 2.09300 A50 2.07518 -0.00000 -0.00001 -0.00001 -0.00002 2.07517 A51 2.10846 0.00000 0.00000 0.00001 0.00001 2.10847 A52 2.09864 0.00000 0.00001 0.00001 0.00002 2.09866 A53 2.07594 -0.00000 -0.00001 -0.00001 -0.00003 2.07591 A54 2.09007 -0.00000 0.00000 -0.00000 0.00000 2.09007 A55 2.09950 0.00000 -0.00000 0.00000 -0.00000 2.09949 A56 2.09358 0.00000 -0.00000 0.00000 0.00000 2.09358 A57 2.09375 -0.00000 0.00000 -0.00001 -0.00000 2.09375 A58 2.09517 0.00000 0.00000 0.00001 0.00001 2.09518 A59 2.09425 0.00000 -0.00001 -0.00000 -0.00001 2.09425 A60 2.08983 0.00000 0.00000 0.00000 0.00000 2.08983 A61 2.09353 0.00000 -0.00000 0.00000 0.00000 2.09353 A62 2.09982 -0.00000 -0.00000 -0.00001 -0.00001 2.09981 A63 2.10853 -0.00000 0.00000 0.00000 0.00001 2.10854 A64 2.08280 0.00000 0.00000 0.00002 0.00002 2.08282 A65 2.09183 -0.00000 -0.00001 -0.00003 -0.00003 2.09179 A66 2.10014 0.00000 0.00000 -0.00000 -0.00000 2.10013 A67 2.14031 -0.00000 -0.00001 -0.00000 -0.00001 2.14031 A68 2.04264 0.00000 0.00000 0.00000 0.00001 2.04265 A69 2.09455 -0.00000 -0.00000 0.00000 -0.00000 2.09455 A70 2.08683 -0.00000 0.00000 -0.00002 -0.00002 2.08682 A71 2.10180 0.00000 0.00000 0.00002 0.00002 2.10182 A72 2.06989 0.00000 -0.00000 0.00001 0.00001 2.06990 A73 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A74 2.13696 -0.00000 0.00000 -0.00001 -0.00001 2.13695 A75 2.06237 0.00000 -0.00000 0.00001 0.00001 2.06238 A76 2.10089 -0.00000 0.00000 -0.00001 -0.00001 2.10089 A77 2.11992 -0.00000 -0.00000 -0.00000 -0.00000 2.11992 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11953 0.00000 -0.00000 -0.00000 -0.00000 2.11953 A80 2.08108 0.00000 -0.00000 0.00001 0.00000 2.08109 A81 2.08278 -0.00000 -0.00000 -0.00001 -0.00001 2.08277 A82 2.05313 0.00000 0.00001 0.00001 0.00001 2.05314 A83 2.14728 0.00000 -0.00000 0.00000 -0.00000 2.14727 A84 3.14130 0.00000 -0.00001 0.00002 0.00002 3.14132 A85 3.14215 -0.00001 0.00008 -0.00019 -0.00011 3.14204 D1 0.00078 0.00000 0.00000 0.00002 0.00002 0.00081 D2 3.11765 -0.00000 0.00001 -0.00004 -0.00002 3.11763 D3 0.00675 -0.00000 -0.00000 -0.00004 -0.00005 0.00670 D4 -3.11284 -0.00000 -0.00002 -0.00002 -0.00004 -3.11288 D5 1.27744 -0.00000 0.00002 -0.00015 -0.00013 1.27731 D6 -0.82745 -0.00000 0.00002 -0.00016 -0.00014 -0.82759 D7 -2.92661 0.00000 0.00002 -0.00017 -0.00014 -2.92675 D8 0.00259 -0.00000 0.00005 -0.00014 -0.00009 0.00250 D9 3.11089 -0.00000 -0.00002 -0.00007 -0.00009 3.11080 D10 -0.00347 0.00000 0.00001 0.00002 0.00003 -0.00343 D11 -3.13434 0.00000 -0.00001 0.00003 0.00002 -3.13432 D12 -3.10816 -0.00000 0.00008 -0.00005 0.00003 -3.10813 D13 0.04416 -0.00000 0.00006 -0.00004 0.00002 0.04417 D14 -1.56183 0.00000 -0.00004 -0.00018 -0.00022 -1.56205 D15 2.57586 -0.00000 -0.00004 -0.00024 -0.00028 2.57558 D16 0.53563 -0.00000 -0.00004 -0.00024 -0.00028 0.53534 D17 1.53923 0.00000 -0.00012 -0.00010 -0.00022 1.53901 D18 -0.60627 -0.00000 -0.00012 -0.00016 -0.00028 -0.60654 D19 -2.64650 -0.00000 -0.00012 -0.00016 -0.00028 -2.64678 D20 -0.00097 0.00001 -0.00009 0.00021 0.00012 -0.00085 D21 3.13313 0.00000 0.00000 0.00001 0.00001 3.13315 D22 -0.00101 -0.00001 0.00009 -0.00020 -0.00011 -0.00112 D23 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13497 D24 0.00263 0.00000 -0.00006 0.00010 0.00004 0.00268 D25 3.13302 0.00000 -0.00004 0.00009 0.00005 3.13308 D26 -0.00815 0.00000 -0.00000 0.00001 0.00001 -0.00814 D27 -3.12480 0.00000 -0.00002 0.00007 0.00005 -3.12475 D28 0.01367 -0.00000 0.00000 -0.00005 -0.00004 0.01362 D29 3.14135 0.00000 0.00001 0.00002 0.00003 3.14138 D30 0.92639 -0.00000 0.00006 -0.00039 -0.00033 0.92606 D31 3.04265 0.00000 0.00005 -0.00036 -0.00031 3.04234 D32 -1.12693 -0.00001 0.00006 -0.00040 -0.00034 -1.12727 D33 3.05485 0.00000 0.00005 -0.00030 -0.00025 3.05460 D34 -1.11208 0.00001 0.00005 -0.00027 -0.00022 -1.11231 D35 1.00152 -0.00000 0.00005 -0.00031 -0.00026 1.00126 D36 -1.13991 -0.00000 0.00006 -0.00034 -0.00028 -1.14019 D37 0.97634 0.00000 0.00006 -0.00031 -0.00025 0.97609 D38 3.08995 -0.00000 0.00006 -0.00035 -0.00029 3.08966 D39 -1.05355 -0.00000 0.00001 -0.00005 -0.00004 -1.05359 D40 1.07478 -0.00000 0.00002 -0.00006 -0.00004 1.07474 D41 3.13912 -0.00000 0.00002 -0.00007 -0.00005 3.13907 D42 3.11904 0.00000 0.00001 -0.00004 -0.00003 3.11901 D43 -1.03582 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0.00002 0.00004 -0.00988 D80 3.11331 0.00000 0.00003 0.00003 0.00006 3.11337 D81 -3.13365 -0.00000 -0.00001 -0.00003 -0.00004 -3.13369 D82 -0.00055 -0.00000 -0.00002 -0.00004 -0.00006 -0.00061 D83 0.00682 -0.00000 -0.00002 -0.00002 -0.00003 0.00679 D84 3.13992 -0.00000 -0.00002 -0.00003 -0.00005 3.13987 D85 0.00622 -0.00000 -0.00001 -0.00001 -0.00002 0.00620 D86 3.13854 0.00000 -0.00000 0.00000 0.00000 3.13854 D87 -3.11724 -0.00000 -0.00002 -0.00002 -0.00004 -3.11728 D88 0.01508 -0.00000 -0.00001 -0.00001 -0.00002 0.01506 D89 3.13884 0.00000 -0.00001 -0.00000 -0.00001 3.13883 D90 0.00067 0.00000 -0.00001 -0.00000 -0.00001 0.00066 D91 0.00649 -0.00000 -0.00001 -0.00001 -0.00003 0.00646 D92 -3.13167 -0.00000 -0.00001 -0.00002 -0.00003 -3.13171 D93 3.14130 -0.00000 0.00001 0.00000 0.00001 3.14131 D94 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D95 -0.00372 -0.00000 0.00001 0.00000 0.00001 -0.00371 D96 3.14154 -0.00000 0.00001 0.00000 0.00001 3.14155 D97 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 D98 -3.13314 0.00000 0.00000 0.00002 0.00002 -3.13312 D99 3.13782 0.00000 0.00001 0.00001 0.00001 3.13784 D100 0.00477 0.00000 0.00001 0.00002 0.00003 0.00480 D101 -3.12662 -0.00000 0.00001 0.00001 0.00002 -3.12661 D102 0.01490 -0.00000 0.00001 0.00000 0.00001 0.01491 D103 0.00032 0.00000 -0.00000 0.00000 -0.00000 0.00032 D104 -3.14134 0.00000 -0.00000 -0.00001 -0.00001 -3.14135 D105 -0.01189 -0.00000 -0.00001 -0.00002 -0.00003 -0.01193 D106 3.12676 0.00000 -0.00000 -0.00002 -0.00002 3.12674 D107 -3.13847 -0.00000 -0.00000 -0.00001 -0.00001 -3.13849 D108 0.00018 -0.00000 0.00001 -0.00001 -0.00000 0.00018 D109 3.14079 -0.00000 0.00000 0.00001 0.00001 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00074 0.00000 0.00000 0.00002 0.00002 -0.00072 D112 3.14106 0.00000 -0.00000 0.00001 0.00001 3.14107 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 0.00051 -0.00000 0.00000 -0.00001 -0.00001 0.00049 D115 0.00036 -0.00000 0.00000 0.00001 0.00001 0.00036 D116 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D117 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00014 D118 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D120 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D121 3.13828 0.00000 0.00001 0.00002 0.00002 3.13830 D122 -0.00042 0.00000 -0.00000 0.00001 0.00001 -0.00041 D123 -0.00395 0.00000 0.00000 0.00001 0.00001 -0.00394 D124 3.14054 0.00000 -0.00001 0.00000 -0.00000 3.14054 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002931 0.000006 NO RMS Displacement 0.000523 0.000004 NO Predicted change in Energy=-1.148283D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964374 7.976276 6.694719 2 9 0 -1.996066 10.814523 2.800380 3 9 0 2.385832 9.362398 -0.037132 4 8 0 1.081177 8.426622 4.478188 5 7 0 1.111933 11.203187 5.091109 6 7 0 2.121028 10.930659 5.943166 7 7 0 2.693347 12.620299 4.554310 8 7 0 -0.489467 7.380802 6.490286 9 7 0 3.765124 4.212852 11.971193 10 6 0 3.042490 11.805211 5.581793 11 6 0 1.470247 12.207498 4.272020 12 6 0 -0.110539 10.433685 5.115714 13 6 0 -0.055366 9.193606 4.183564 14 6 0 -1.352678 8.342216 4.378501 15 6 0 -1.365217 7.118214 3.455757 16 6 0 -1.475637 7.893775 5.807996 17 6 0 -2.183868 7.277448 8.050157 18 6 0 -0.864536 7.032004 7.769060 19 6 0 2.980292 4.692999 11.260716 20 6 0 0.123027 6.437684 8.679477 21 6 0 -0.115024 6.361549 10.059385 22 6 0 0.815753 5.787967 10.908960 23 6 0 2.015186 5.282765 10.387694 24 6 0 2.268502 5.360183 9.011964 25 6 0 1.327976 5.933121 8.171070 26 6 0 0.068275 9.646939 2.734270 27 6 0 1.184727 9.290487 1.977445 28 6 0 1.298875 9.721411 0.665046 29 6 0 0.334576 10.506997 0.054121 30 6 0 -0.783950 10.869628 0.796867 31 6 0 -0.896175 10.438673 2.108313 32 1 0 3.999168 11.859874 6.084039 33 1 0 0.817191 12.603660 3.506844 34 1 0 0.899825 7.981422 5.328978 35 1 0 -2.211601 8.976267 4.141850 36 1 0 -2.733833 7.070068 8.956953 37 1 0 -1.028676 6.768882 10.479657 38 1 0 0.624284 5.736013 11.975282 39 1 0 3.196769 4.969123 8.609369 40 1 0 1.518696 5.986862 7.105094 41 1 0 1.958088 8.676892 2.422377 42 1 0 0.457944 10.825076 -0.974945 43 1 0 -1.571111 11.482303 0.371472 44 1 0 -0.941372 11.084458 4.838236 45 1 0 -0.252196 10.109281 6.148118 46 1 0 -0.483914 6.498796 3.637835 47 1 0 -2.259315 6.515844 3.635295 48 1 0 -1.364778 7.426510 2.407403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915196 0.000000 3 F 8.709986 5.418595 0.000000 4 O 4.634901 4.241054 4.792277 0.000000 5 N 5.440662 3.880484 5.595550 2.843576 0.000000 6 N 5.929125 5.180835 6.188177 3.081826 1.348535 7 N 7.626146 5.322376 5.638247 4.493530 2.190258 8 N 2.553731 5.260769 7.402787 2.758478 4.374106 9 N 9.342948 12.683737 13.138499 9.005806 10.160697 10 C 7.209838 5.839929 6.162050 4.059501 2.080926 11 C 6.590795 4.015150 5.244204 3.806429 1.344595 12 C 4.083686 3.010152 5.825062 2.419696 1.444707 13 C 4.031144 2.882167 4.878751 1.402426 2.494922 14 C 2.845407 3.002785 5.874950 2.437358 3.842820 15 C 3.712741 3.806598 5.595266 2.956711 5.049519 16 C 1.734768 4.224615 7.157746 2.930805 4.261649 17 C 1.713114 6.332956 9.520159 4.973940 5.918589 18 C 2.540704 6.346305 8.771104 4.069471 5.336349 19 C 8.183354 11.567821 12.239201 7.971779 9.161734 20 C 3.979770 7.629617 9.468554 4.746025 6.046845 21 C 4.695435 8.721264 10.825850 6.070023 7.044902 22 C 6.069422 9.945937 11.621473 6.956132 7.953598 23 C 6.759370 10.210672 11.200793 6.758584 7.995065 24 C 6.292579 9.301620 9.895334 5.600706 7.131020 25 C 4.977786 7.982584 8.958437 4.462716 6.107899 26 C 5.260535 2.372578 3.623908 2.357201 3.010949 27 C 6.418322 3.621788 2.346561 2.647773 3.654944 28 C 7.588000 4.075681 1.342915 4.032856 4.671256 29 C 7.834869 3.615025 2.350763 4.945478 5.143949 30 C 6.921733 2.342290 3.607605 4.795738 4.705969 31 C 5.601425 1.352767 4.066064 3.684370 3.676146 32 H 7.996635 6.915056 6.805070 4.783372 3.123023 33 H 6.773143 3.408007 5.052344 4.296608 2.134969 34 H 4.098452 4.775610 5.736763 0.977208 3.237490 35 H 2.843201 2.285866 6.224899 3.355238 4.111708 36 H 2.447869 7.243524 10.599967 6.037704 6.842319 37 H 4.419330 8.733519 11.357290 6.573979 7.299433 38 H 6.766209 10.809086 12.670904 7.978380 8.804524 39 H 7.118183 9.740564 9.732444 5.787632 7.455752 40 H 4.921798 7.361415 7.947174 3.611716 5.606393 41 H 6.555486 4.510841 2.588835 2.248993 3.770978 42 H 8.868577 4.502815 2.595317 5.989796 6.112910 43 H 7.363210 2.554625 4.507588 5.765149 5.436139 44 H 4.147271 2.310433 6.148577 3.359230 2.072222 45 H 3.493479 3.840026 6.765674 2.719906 2.043219 46 H 4.204779 4.649025 5.471841 2.621492 5.175909 47 H 3.462665 4.386916 6.570158 3.939598 5.954485 48 H 4.608908 3.468658 4.877549 3.357243 5.253538 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440215 6.428891 0.000000 9 N 9.174372 11.262505 7.627437 0.000000 10 C 1.320804 1.357200 5.733714 9.949399 0.000000 11 C 2.201491 1.321387 5.661994 11.333935 2.085495 12 C 2.431369 3.599754 3.369441 10.035793 3.469857 13 C 3.293970 4.408525 2.965749 10.002561 4.286284 14 C 4.605957 5.890943 2.475699 10.044527 5.723438 15 C 5.733746 6.924716 3.169267 10.357325 6.776123 16 C 4.709239 6.425900 1.304298 8.888182 5.980299 17 C 6.026400 8.034565 2.305401 7.756080 7.342226 18 C 5.238987 7.363571 1.377533 6.858520 6.544653 19 C 8.241546 10.387507 6.482324 1.162446 9.101516 20 C 5.627275 7.864367 2.461133 5.389819 6.850493 21 C 6.543695 8.795723 3.730623 4.829851 7.723482 22 C 7.267058 9.517756 4.874977 3.508292 8.339321 23 C 7.187749 9.398280 5.085748 2.591229 8.166660 24 C 6.361562 8.529974 4.248312 3.509029 7.341901 25 C 5.528823 7.724218 2.867737 4.831144 6.642692 26 C 4.019794 4.363991 4.422003 11.336522 4.648922 27 C 4.392467 4.472562 5.178374 11.502862 4.771419 28 C 5.476931 5.047225 6.527637 12.816223 5.617546 29 C 6.168611 5.502868 7.202525 13.906888 6.290733 30 C 5.909908 5.410621 6.683835 13.779416 6.197780 31 C 4.904249 4.860767 5.358887 12.560452 5.426377 32 H 2.100166 2.150229 6.354130 9.653513 1.081883 33 H 3.230261 2.148819 6.155203 12.277670 3.145615 34 H 3.250625 5.033489 1.907751 8.156659 4.390478 35 H 5.082918 6.124345 3.320603 10.941206 6.138553 36 H 6.896140 8.924270 3.349354 7.712702 8.196291 37 H 6.915256 9.121528 4.071888 5.633693 8.119610 38 H 8.100063 10.331759 5.833605 3.490689 9.141093 39 H 6.618593 8.673951 4.888256 3.492397 7.478109 40 H 5.114100 7.203388 2.520671 5.645571 6.204481 41 H 4.183536 4.542709 4.921205 10.694528 4.576486 42 H 7.115986 6.228364 8.275886 14.908435 7.115571 43 H 6.706712 6.080853 7.445277 14.692646 6.966853 44 H 3.259266 3.956085 4.080509 10.965817 4.116251 45 H 2.519694 4.185887 2.760068 9.209503 3.748580 46 H 5.633977 6.957566 2.985707 9.629368 6.661272 47 H 6.633571 7.914406 3.468644 10.539679 7.737919 48 H 6.077132 6.932029 4.175907 11.318551 6.976660 11 12 13 14 15 11 C 0.000000 12 C 2.521332 0.000000 13 C 3.379181 1.552334 0.000000 14 C 4.787551 2.541777 1.563932 0.000000 15 C 5.882767 3.914335 2.559817 1.532904 0.000000 16 C 5.444783 2.965449 2.519030 1.503221 2.479257 17 C 7.206405 4.782414 4.811728 3.912246 4.669481 18 C 6.668301 4.379519 4.264160 3.667537 4.343120 19 C 10.372550 8.959340 8.919460 8.913826 9.256484 20 C 7.384540 5.359383 5.276378 4.929842 5.474051 21 C 8.377457 6.404857 6.522988 6.142253 6.763388 22 C 9.256765 7.483476 7.588687 7.339835 7.878859 23 C 9.254747 7.671014 7.620570 7.537449 7.927657 24 C 8.366002 6.825029 6.588546 6.593515 6.867752 25 C 7.388548 5.626687 5.333348 5.231942 5.558049 26 C 3.299494 2.514402 1.523565 2.534739 2.994978 27 C 3.722303 3.582366 2.532623 3.619767 3.661474 28 C 4.384091 4.722523 3.806904 4.766829 4.654255 29 C 4.687444 5.081656 4.350788 5.121852 5.093552 30 C 4.352929 4.392717 3.848325 4.420335 4.634725 31 C 3.662011 3.108328 2.561995 3.123664 3.614008 32 H 3.130446 4.456609 5.211529 6.627596 7.626784 33 H 1.081167 2.856210 3.584379 4.860866 5.903866 34 H 4.393434 2.660810 1.921914 2.471304 3.063412 35 H 4.900388 2.736227 2.167562 1.093514 2.153938 36 H 8.125027 5.740270 5.871017 4.948552 5.669090 37 H 8.623104 6.560918 6.816700 6.309077 7.040629 38 H 10.096337 8.346363 8.551476 8.271140 8.857251 39 H 8.613219 7.280478 6.928953 7.069332 7.210410 40 H 6.835567 5.136758 4.614783 4.607254 4.786917 41 H 4.015513 3.823559 2.724476 3.860000 3.813359 42 H 5.519645 6.129639 5.434648 6.172708 6.057711 43 H 4.999004 5.073529 4.697623 5.095502 5.347942 44 H 2.719877 1.091229 2.188361 2.810768 4.221609 45 H 3.299858 1.091404 2.176390 2.732238 4.175417 46 H 6.067143 4.219821 2.782711 2.168303 1.092486 47 H 6.834470 4.707266 3.511182 2.170249 1.092929 48 H 5.862764 4.236881 2.827002 2.173452 1.092746 16 17 18 19 20 16 C 0.000000 17 C 2.430789 0.000000 18 C 2.227525 1.371093 0.000000 19 C 7.735143 6.607240 5.696079 0.000000 20 C 3.594625 2.534366 1.468794 4.227374 0.000000 21 C 4.719459 3.025886 2.501373 3.715944 1.402359 22 C 5.975344 4.403298 3.772264 2.451105 2.423344 23 C 6.322725 5.203354 4.267304 1.428783 2.798590 24 C 5.541036 4.942122 3.762409 2.451259 2.423761 25 C 4.157948 3.762297 2.485209 3.716714 1.401771 26 C 3.860704 6.240616 5.749533 10.282103 6.756315 27 C 4.868415 7.230324 6.545458 10.513804 7.360905 28 C 6.122753 8.523046 7.898118 11.848220 8.740514 29 C 6.573651 8.983827 8.545978 12.899231 9.539435 30 C 5.869033 8.214240 7.958977 12.720550 9.088469 31 C 4.527685 6.852518 6.606848 11.480690 7.760598 32 H 6.766065 7.943185 7.057141 8.899449 7.152686 33 H 5.721484 7.616862 7.213739 11.286279 8.078196 34 H 2.424863 4.172476 3.157272 7.094194 3.769932 35 H 2.118838 4.261645 4.330288 9.796959 5.699557 36 H 3.489624 1.080623 2.215132 6.603712 2.939141 37 H 4.825927 2.737805 2.728280 4.581612 2.162582 38 H 6.863019 5.066394 4.646341 2.673809 3.406748 39 H 6.183256 5.881525 4.632040 2.674463 3.407268 40 H 3.779526 4.033328 2.685697 4.591246 2.151700 41 H 4.885300 7.126440 6.265771 9.748464 6.894404 42 H 7.638033 10.050736 9.622576 13.916753 10.609865 43 H 6.514787 8.776018 8.661912 13.615637 9.866166 44 H 3.377325 5.133571 5.001800 9.873117 6.122138 45 H 2.553617 3.920254 3.531579 8.119345 4.475399 46 H 2.763889 4.792153 4.182847 8.565626 5.078412 47 H 2.689512 4.480708 4.393159 9.429915 5.579018 48 H 3.434336 5.703841 5.399375 10.233909 6.521523 21 22 23 24 25 21 C 0.000000 22 C 1.384601 0.000000 23 C 2.410261 1.401994 0.000000 24 C 2.789448 2.427359 1.400998 0.000000 25 C 2.414856 2.789172 2.410112 1.385622 0.000000 26 C 8.030236 9.070608 9.022825 7.913704 6.703587 27 C 8.694008 9.600820 9.353276 8.130579 7.046518 28 C 10.076775 10.983768 10.711889 9.467393 8.407877 29 C 10.839381 11.846025 11.700418 10.510600 9.369741 30 C 10.323007 11.429643 11.446928 10.351776 9.121853 31 C 8.969542 10.100057 10.178779 9.136007 7.874253 32 H 7.934830 8.383439 8.106540 7.335799 6.827692 33 H 9.097734 10.062057 10.118141 9.213067 8.155489 34 H 5.102025 5.996208 5.841009 4.723193 3.529354 35 H 6.800706 8.069939 8.397514 7.540914 6.166357 36 H 2.928399 4.248962 5.272064 5.286784 4.290519 37 H 1.085039 2.132701 3.388524 3.874266 3.403215 38 H 2.146749 1.084621 2.158814 3.409685 3.873766 39 H 3.874193 3.409965 2.157996 1.084754 2.147973 40 H 3.396655 3.873381 3.393775 2.142682 1.084235 41 H 8.245150 9.037306 8.658500 7.383737 6.401000 42 H 11.916702 12.912307 12.737808 11.527424 10.408543 43 H 11.054319 12.213158 12.313427 11.264150 10.001593 44 H 7.088660 8.245846 8.555545 7.777571 6.541712 45 H 5.418701 6.517660 6.812509 6.091754 4.901999 46 H 6.433601 7.420490 7.299646 6.144387 4.914586 47 H 6.774270 7.930451 8.086206 7.123569 5.812183 48 H 7.826165 8.928383 8.927757 7.816051 6.534600 26 27 28 29 30 26 C 0.000000 27 C 1.395101 0.000000 28 C 2.408653 1.386044 0.000000 29 C 2.827334 2.429368 1.385730 0.000000 30 C 2.444338 2.786241 2.382003 1.390782 0.000000 31 C 1.396005 2.380254 2.723183 2.395647 1.384994 32 H 5.618714 5.602405 6.421066 7.184666 7.198124 33 H 3.146418 3.667595 4.076174 4.068195 3.593674 34 H 3.193420 3.609376 4.993903 5.875556 5.631772 35 H 2.762049 4.039607 4.996683 5.053284 4.100233 36 H 7.294782 8.306557 9.594168 10.024372 9.210086 37 H 8.335318 9.140309 10.510067 11.159022 10.518195 38 H 10.049915 10.625682 12.010825 12.843687 12.381199 39 H 8.135491 8.167307 9.449789 10.585484 10.568693 40 H 5.882516 6.108868 7.447779 8.458723 8.302850 41 H 2.147012 1.082844 2.147974 3.404954 3.868998 42 H 3.911282 3.405845 2.148211 1.084144 2.164163 43 H 3.411593 3.870123 3.379903 2.164157 1.084414 44 H 2.740898 3.990332 4.928704 4.984904 4.050136 45 H 3.459887 4.486611 5.711422 6.135086 5.431093 46 H 3.321468 3.651685 4.732976 5.438622 5.221618 47 H 4.004157 4.723191 5.635490 5.956709 5.402667 48 H 2.662853 3.187358 3.923955 4.232628 3.845289 31 32 33 34 35 31 C 0.000000 32 H 6.464564 0.000000 33 H 3.094944 4.161746 0.000000 34 H 4.431295 5.021796 4.969113 0.000000 35 H 2.829178 7.117650 4.768101 3.475623 0.000000 36 H 7.850372 8.748096 8.540146 5.215001 5.204953 37 H 9.141352 8.397552 9.277499 5.631950 6.814665 38 H 11.035573 9.143209 10.904872 7.020765 8.938912 39 H 9.430371 7.382655 9.486006 5.011074 8.078762 40 H 7.114636 6.456592 7.564492 2.741507 5.624276 41 H 3.368876 5.263569 4.230511 3.170478 4.520234 42 H 3.389605 7.964943 4.835168 6.929723 6.060210 43 H 2.135725 7.987740 4.097803 6.552752 4.572329 44 H 2.805630 5.153856 2.678269 3.641382 2.557910 45 H 4.104050 4.598127 3.787062 2.554590 3.024583 46 H 4.246414 7.404263 6.243349 2.640621 3.062155 47 H 4.424750 8.586246 6.822235 3.872550 2.512480 48 H 3.063032 7.870469 5.724739 3.737908 2.475310 36 37 38 39 40 36 H 0.000000 37 H 2.305841 0.000000 38 H 4.708181 2.456825 0.000000 39 H 6.301335 4.958981 4.305249 0.000000 40 H 4.763058 4.299806 4.957986 2.472764 0.000000 41 H 8.203456 8.802330 10.083938 7.318521 5.418226 42 H 11.087385 12.242166 13.915265 11.560814 9.477370 43 H 9.722665 11.166288 13.133469 11.533306 9.224340 44 H 6.024289 7.103340 9.055085 8.291138 6.097218 45 H 4.825442 5.524800 7.338224 6.661407 4.587615 46 H 5.803577 6.868788 8.445293 6.372086 4.036634 47 H 5.371441 6.958721 8.858819 7.543382 5.156811 48 H 6.700595 8.105969 9.917584 8.081513 5.696957 41 42 43 44 45 41 H 0.000000 42 H 4.290329 0.000000 43 H 4.952957 2.522270 0.000000 44 H 4.476563 5.984851 4.528448 0.000000 45 H 4.562701 7.194073 6.082299 1.772490 0.000000 46 H 3.490675 6.393867 6.056935 4.762198 4.403501 47 H 4.891603 6.870755 5.982631 4.904719 4.822406 48 H 3.550368 5.129604 4.542801 4.412347 4.735826 46 47 48 46 H 0.000000 47 H 1.775484 0.000000 48 H 1.774976 1.771222 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303890 0.0724292 0.0656421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9765842972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000176 -0.000122 0.000187 Rot= 1.000000 0.000005 -0.000005 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3009 2536. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1349. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2411 2233. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085611 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008690 -0.000000764 -0.000001525 2 9 -0.000005102 0.000002575 0.000001628 3 9 -0.000007259 0.000002714 0.000004766 4 8 -0.000008522 0.000001667 0.000007313 5 7 0.000007950 -0.000014034 0.000008901 6 7 -0.000005416 -0.000007262 -0.000004333 7 7 -0.000003763 -0.000005119 -0.000000556 8 7 0.000012442 -0.000005876 0.000007004 9 7 0.000000842 -0.000003081 -0.000000439 10 6 -0.000003366 0.000009028 -0.000001061 11 6 0.000005942 0.000011690 -0.000004204 12 6 -0.000000126 0.000016447 0.000006668 13 6 0.000004372 -0.000016898 0.000007439 14 6 0.000009685 0.000008188 0.000001606 15 6 -0.000007537 -0.000001122 -0.000001983 16 6 -0.000024094 0.000000930 -0.000000792 17 6 0.000000489 -0.000003050 0.000006265 18 6 -0.000001958 0.000003935 -0.000008425 19 6 -0.000004830 0.000001365 -0.000002648 20 6 0.000000183 -0.000000004 -0.000004237 21 6 0.000001603 -0.000003540 0.000007224 22 6 -0.000009218 0.000003461 -0.000000127 23 6 0.000008257 -0.000005283 -0.000003068 24 6 -0.000001547 -0.000000824 -0.000000227 25 6 0.000000368 0.000000282 -0.000001964 26 6 0.000003738 0.000002590 -0.000005643 27 6 -0.000003193 -0.000000843 0.000002521 28 6 0.000009644 -0.000001014 -0.000012272 29 6 -0.000000911 0.000000838 0.000003762 30 6 -0.000001928 0.000001148 0.000004333 31 6 0.000004826 -0.000000534 -0.000007693 32 1 -0.000000436 -0.000002429 0.000001036 33 1 0.000002813 -0.000001469 -0.000000528 34 1 0.000002091 0.000005734 -0.000010956 35 1 0.000002036 0.000002708 -0.000000285 36 1 -0.000003069 0.000001374 -0.000001043 37 1 0.000000331 -0.000001030 -0.000000077 38 1 -0.000000374 -0.000001366 0.000000034 39 1 0.000000356 -0.000001306 -0.000002047 40 1 0.000001103 -0.000001474 0.000000252 41 1 -0.000000906 0.000000652 0.000002102 42 1 0.000000596 0.000001191 -0.000000084 43 1 0.000000277 0.000001427 0.000000537 44 1 0.000001585 -0.000001214 0.000004371 45 1 0.000000049 -0.000001733 -0.000000883 46 1 0.000001744 0.000000529 0.000000862 47 1 0.000001658 0.000001432 -0.000000025 48 1 -0.000000115 -0.000000634 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024094 RMS 0.000005260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012485 RMS 0.000002628 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.44D-08 DEPred=-1.15D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.68D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00169 0.00284 0.00331 0.00389 0.00757 Eigenvalues --- 0.00904 0.00959 0.01313 0.01588 0.01635 Eigenvalues --- 0.01803 0.01883 0.02049 0.02070 0.02078 Eigenvalues --- 0.02138 0.02148 0.02179 0.02182 0.02185 Eigenvalues --- 0.02192 0.02210 0.02216 0.02218 0.02236 Eigenvalues --- 0.02244 0.02261 0.02268 0.02277 0.02403 Eigenvalues --- 0.02473 0.02483 0.02594 0.03113 0.04531 Eigenvalues --- 0.04691 0.04947 0.05189 0.05465 0.05562 Eigenvalues --- 0.05639 0.05929 0.06215 0.06602 0.07003 Eigenvalues --- 0.07280 0.08441 0.08531 0.09670 0.12756 Eigenvalues --- 0.15482 0.15533 0.15734 0.15945 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16058 0.16192 0.16795 0.18438 Eigenvalues --- 0.19118 0.19633 0.20662 0.22025 0.22314 Eigenvalues --- 0.22776 0.22834 0.22973 0.23448 0.23733 Eigenvalues --- 0.23955 0.24639 0.24889 0.24977 0.25026 Eigenvalues --- 0.25034 0.25110 0.25820 0.25942 0.26980 Eigenvalues --- 0.27766 0.28938 0.29443 0.29933 0.30831 Eigenvalues --- 0.31885 0.33442 0.34279 0.34476 0.34531 Eigenvalues --- 0.34593 0.34694 0.34801 0.34899 0.35325 Eigenvalues --- 0.35419 0.35452 0.35484 0.35484 0.35512 Eigenvalues --- 0.35664 0.35854 0.35968 0.36171 0.36480 Eigenvalues --- 0.40136 0.40334 0.41060 0.41746 0.42461 Eigenvalues --- 0.43113 0.43760 0.45513 0.46632 0.46682 Eigenvalues --- 0.46884 0.47042 0.47316 0.47681 0.47755 Eigenvalues --- 0.48023 0.48154 0.50517 0.51497 0.52380 Eigenvalues --- 0.53783 0.54455 0.56605 0.56924 0.60256 Eigenvalues --- 0.65461 0.67806 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.77647340D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51846 -0.44662 -0.07184 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033355 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27824 -0.00001 -0.00001 -0.00002 -0.00003 3.27820 R2 3.23732 -0.00000 -0.00001 -0.00000 -0.00001 3.23731 R3 2.55636 0.00001 -0.00000 0.00001 0.00001 2.55636 R4 2.53774 -0.00001 -0.00000 -0.00001 -0.00002 2.53773 R5 2.65020 -0.00001 0.00001 -0.00002 -0.00001 2.65019 R6 1.84665 -0.00001 0.00002 -0.00002 0.00000 1.84666 R7 2.54836 -0.00001 0.00000 -0.00002 -0.00001 2.54835 R8 2.54092 0.00001 0.00000 0.00001 0.00001 2.54093 R9 2.73010 -0.00000 -0.00000 -0.00002 -0.00002 2.73008 R10 2.49596 0.00000 0.00000 0.00000 0.00000 2.49596 R11 2.56474 -0.00000 -0.00000 -0.00000 -0.00001 2.56473 R12 2.49706 -0.00001 0.00000 -0.00001 -0.00001 2.49705 R13 2.46477 0.00001 0.00001 0.00001 0.00002 2.46479 R14 2.60316 -0.00000 0.00000 -0.00001 -0.00000 2.60316 R15 2.19670 0.00000 -0.00000 0.00000 0.00000 2.19670 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93349 0.00001 -0.00000 0.00002 0.00002 2.93351 R19 2.06212 -0.00000 0.00000 -0.00001 -0.00001 2.06212 R20 2.06245 -0.00000 -0.00000 0.00000 -0.00000 2.06245 R21 2.95540 -0.00000 0.00001 -0.00002 -0.00001 2.95539 R22 2.87912 0.00001 0.00000 0.00003 0.00003 2.87915 R23 2.89677 0.00000 -0.00000 0.00001 0.00001 2.89678 R24 2.84068 0.00000 0.00000 0.00001 0.00001 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06450 0.00000 0.00000 0.00000 0.00001 2.06451 R27 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59099 0.00000 0.00000 0.00000 0.00000 2.59099 R30 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 -0.00000 0.00000 2.77562 R32 2.70001 -0.00000 -0.00000 -0.00000 -0.00001 2.70000 R33 2.65007 0.00001 0.00001 0.00000 0.00001 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61652 -0.00001 -0.00000 -0.00001 -0.00001 2.61651 R36 2.05043 -0.00000 -0.00000 0.00000 -0.00000 2.05042 R37 2.64938 0.00001 0.00000 0.00001 0.00001 2.64940 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 -0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04891 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63636 -0.00000 -0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00001 0.00001 2.63808 R45 2.61924 0.00000 0.00000 0.00001 0.00001 2.61925 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61726 -0.00000 -0.00000 -0.00001 -0.00001 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56483 0.00000 0.00000 0.00001 0.00001 1.56484 A2 1.85632 -0.00000 -0.00002 0.00001 -0.00001 1.85632 A3 1.91393 0.00000 -0.00001 0.00001 0.00001 1.91393 A4 2.11155 -0.00000 -0.00000 -0.00000 -0.00001 2.11154 A5 2.25713 -0.00000 0.00001 -0.00001 0.00000 2.25713 A6 1.78786 -0.00000 0.00001 -0.00001 -0.00001 1.78785 A7 1.78466 -0.00000 0.00000 -0.00000 0.00000 1.78466 A8 1.95986 -0.00000 0.00001 -0.00001 -0.00000 1.95986 A9 2.01011 0.00000 -0.00000 0.00001 0.00001 2.01011 A10 2.12158 -0.00000 0.00000 -0.00001 -0.00001 2.12157 A11 2.15147 0.00000 0.00000 0.00001 0.00001 2.15148 A12 1.92822 -0.00000 0.00000 -0.00001 -0.00001 1.92822 A13 2.14582 0.00000 0.00000 0.00000 0.00001 2.14582 A14 2.20909 0.00000 -0.00000 0.00000 0.00000 2.20909 A15 1.96621 -0.00001 -0.00000 -0.00002 -0.00003 1.96619 A16 1.89893 0.00000 0.00003 0.00000 0.00003 1.89896 A17 1.85903 0.00000 -0.00001 0.00001 -0.00001 1.85902 A18 1.92920 0.00000 0.00001 0.00002 0.00002 1.92922 A19 1.91260 -0.00000 -0.00002 0.00000 -0.00001 1.91259 A20 1.89544 -0.00000 -0.00001 -0.00000 -0.00001 1.89543 A21 1.91723 -0.00000 -0.00001 -0.00001 -0.00002 1.91721 A22 1.92660 0.00000 0.00001 0.00000 0.00002 1.92662 A23 1.87214 -0.00000 0.00001 -0.00002 -0.00001 1.87213 A24 1.90769 0.00000 -0.00000 0.00001 0.00001 1.90769 A25 1.91389 0.00000 -0.00001 0.00001 0.00001 1.91389 A26 1.92609 -0.00000 -0.00001 0.00000 -0.00001 1.92608 A27 1.94598 -0.00000 -0.00000 0.00001 0.00001 1.94598 A28 1.92707 0.00001 -0.00000 0.00004 0.00003 1.92711 A29 1.88487 -0.00000 -0.00001 -0.00002 -0.00003 1.88484 A30 1.91087 -0.00001 0.00000 -0.00003 -0.00002 1.91085 A31 1.90317 0.00000 0.00001 0.00000 0.00001 1.90318 A32 1.89075 0.00000 -0.00000 0.00000 -0.00000 1.89075 A33 1.92389 -0.00000 -0.00001 -0.00002 -0.00003 1.92386 A34 1.92612 0.00000 0.00001 0.00000 0.00001 1.92614 A35 1.93074 0.00000 0.00000 0.00002 0.00002 1.93076 A36 1.89660 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 -0.00000 -0.00000 -0.00001 1.89602 A38 1.88959 -0.00000 -0.00000 0.00000 0.00000 1.88959 A39 1.98251 -0.00000 -0.00000 0.00000 -0.00000 1.98251 A40 2.14372 0.00000 0.00002 0.00001 0.00002 2.14374 A41 2.15668 -0.00000 -0.00001 -0.00001 -0.00002 2.15665 A42 1.92753 -0.00000 0.00001 -0.00001 -0.00000 1.92753 A43 2.10639 -0.00000 -0.00002 -0.00001 -0.00003 2.10636 A44 2.24901 0.00000 0.00001 0.00002 0.00003 2.24905 A45 1.98995 0.00000 -0.00002 0.00002 -0.00000 1.98995 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08838 A47 2.20475 -0.00000 0.00001 -0.00001 0.00000 2.20476 A48 2.11502 -0.00000 -0.00000 -0.00000 -0.00001 2.11501 A49 2.09300 0.00000 0.00002 0.00000 0.00002 2.09302 A50 2.07517 0.00000 -0.00001 0.00000 -0.00001 2.07516 A51 2.10847 0.00000 0.00001 0.00000 0.00001 2.10848 A52 2.09866 0.00000 0.00001 -0.00000 0.00001 2.09867 A53 2.07591 -0.00000 -0.00002 0.00000 -0.00001 2.07589 A54 2.09007 -0.00000 0.00000 -0.00000 0.00000 2.09007 A55 2.09949 0.00000 -0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A58 2.09518 0.00000 0.00001 0.00000 0.00001 2.09519 A59 2.09425 0.00000 -0.00001 -0.00000 -0.00001 2.09424 A60 2.08983 0.00000 0.00000 0.00000 0.00001 2.08984 A61 2.09353 0.00000 0.00000 0.00000 0.00000 2.09353 A62 2.09981 -0.00000 -0.00000 -0.00000 -0.00001 2.09981 A63 2.10854 -0.00000 0.00001 -0.00000 0.00000 2.10854 A64 2.08282 0.00000 0.00001 0.00001 0.00002 2.08284 A65 2.09179 -0.00000 -0.00002 -0.00000 -0.00002 2.09177 A66 2.10013 -0.00000 -0.00000 -0.00002 -0.00002 2.10012 A67 2.14031 0.00000 -0.00000 0.00002 0.00002 2.14032 A68 2.04265 -0.00000 0.00001 -0.00001 -0.00000 2.04265 A69 2.09455 0.00000 -0.00000 0.00001 0.00000 2.09455 A70 2.08682 -0.00000 -0.00001 -0.00001 -0.00002 2.08680 A71 2.10182 0.00000 0.00001 0.00001 0.00002 2.10184 A72 2.06990 0.00000 0.00000 0.00000 0.00001 2.06990 A73 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A74 2.13695 -0.00000 -0.00000 -0.00001 -0.00001 2.13694 A75 2.06238 0.00000 0.00000 0.00000 0.00001 2.06239 A76 2.10089 -0.00000 -0.00000 -0.00000 -0.00001 2.10088 A77 2.11992 -0.00000 -0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 -0.00000 -0.00000 -0.00000 2.08257 A79 2.11953 -0.00000 -0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 0.00000 -0.00001 0.00001 0.00001 2.08278 A82 2.05314 -0.00000 0.00001 -0.00001 -0.00001 2.05313 A83 2.14727 0.00000 -0.00000 0.00000 -0.00000 2.14727 A84 3.14132 0.00000 0.00001 0.00001 0.00002 3.14134 A85 3.14204 0.00000 -0.00004 0.00003 -0.00001 3.14203 D1 0.00081 -0.00000 0.00001 -0.00001 0.00000 0.00081 D2 3.11763 -0.00000 -0.00001 -0.00003 -0.00004 3.11759 D3 0.00670 0.00000 -0.00003 0.00001 -0.00002 0.00668 D4 -3.11288 0.00000 -0.00003 0.00000 -0.00003 -3.11291 D5 1.27731 -0.00000 -0.00006 0.00000 -0.00006 1.27725 D6 -0.82759 -0.00000 -0.00006 -0.00001 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-0.02931 D79 -0.00988 -0.00000 0.00003 -0.00000 0.00002 -0.00986 D80 3.11337 0.00000 0.00004 -0.00001 0.00004 3.11341 D81 -3.13369 0.00000 -0.00003 0.00001 -0.00002 -3.13372 D82 -0.00061 0.00000 -0.00004 0.00001 -0.00003 -0.00064 D83 0.00679 0.00000 -0.00002 0.00000 -0.00002 0.00677 D84 3.13987 -0.00000 -0.00003 0.00000 -0.00003 3.13984 D85 0.00620 0.00000 -0.00001 0.00000 -0.00001 0.00619 D86 3.13854 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11728 -0.00000 -0.00003 0.00000 -0.00003 -3.11731 D88 0.01506 -0.00000 -0.00002 0.00000 -0.00001 0.01504 D89 3.13883 0.00000 -0.00001 0.00001 0.00000 3.13883 D90 0.00066 0.00000 -0.00001 0.00000 -0.00001 0.00066 D91 0.00646 -0.00000 -0.00002 0.00001 -0.00001 0.00645 D92 -3.13171 -0.00000 -0.00002 0.00000 -0.00002 -3.13172 D93 3.14131 -0.00000 0.00001 -0.00001 0.00000 3.14131 D94 0.00338 -0.00000 0.00000 -0.00001 -0.00000 0.00338 D95 -0.00371 -0.00000 0.00001 -0.00000 0.00001 -0.00370 D96 3.14155 -0.00000 0.00001 -0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13312 0.00000 0.00001 0.00000 0.00001 -3.13311 D99 3.13784 0.00000 0.00001 -0.00000 0.00001 3.13784 D100 0.00480 0.00000 0.00002 -0.00000 0.00002 0.00481 D101 -3.12661 -0.00000 0.00001 -0.00000 0.00001 -3.12660 D102 0.01491 -0.00000 0.00001 -0.00002 -0.00001 0.01490 D103 0.00032 0.00000 -0.00000 0.00002 0.00002 0.00033 D104 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D105 -0.01193 -0.00000 -0.00002 0.00000 -0.00002 -0.01195 D106 3.12674 0.00000 -0.00001 -0.00000 -0.00001 3.12672 D107 -3.13849 -0.00000 -0.00001 -0.00002 -0.00003 -3.13851 D108 0.00018 -0.00000 0.00000 -0.00002 -0.00002 0.00016 D109 3.14080 -0.00000 0.00001 -0.00001 -0.00001 3.14079 D110 -0.00060 -0.00000 -0.00000 0.00000 0.00000 -0.00060 D111 -0.00072 0.00000 0.00001 0.00001 0.00001 -0.00071 D112 3.14107 0.00000 0.00000 0.00002 0.00002 3.14109 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00001 -3.14104 D114 0.00049 0.00000 -0.00001 0.00000 -0.00000 0.00049 D115 0.00036 -0.00000 0.00000 -0.00002 -0.00001 0.00035 D116 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14130 D117 0.00014 0.00000 -0.00000 0.00001 0.00001 0.00014 D118 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14078 D119 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00001 0.00087 D121 3.13830 0.00000 0.00001 0.00001 0.00002 3.13832 D122 -0.00041 0.00000 0.00000 0.00001 0.00001 -0.00040 D123 -0.00394 0.00000 0.00001 0.00001 0.00001 -0.00392 D124 3.14054 0.00000 -0.00000 0.00001 0.00001 3.14054 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002052 0.000006 NO RMS Displacement 0.000334 0.000004 NO Predicted change in Energy=-5.303210D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964487 7.976129 6.694726 2 9 0 -1.996114 10.814569 2.800342 3 9 0 2.385743 9.362280 -0.037152 4 8 0 1.081099 8.426584 4.478166 5 7 0 1.112102 11.203068 5.091100 6 7 0 2.121069 10.930593 5.943316 7 7 0 2.693696 12.619953 4.554241 8 7 0 -0.489527 7.380907 6.490321 9 7 0 3.765287 4.213163 11.971183 10 6 0 3.042630 11.805038 5.581929 11 6 0 1.470617 12.207180 4.271844 12 6 0 -0.110454 10.433716 5.115734 13 6 0 -0.055408 9.193623 4.183578 14 6 0 -1.352771 8.342328 4.378554 15 6 0 -1.365452 7.118342 3.455781 16 6 0 -1.475740 7.893834 5.808037 17 6 0 -2.183957 7.277296 8.050142 18 6 0 -0.864596 7.031978 7.769057 19 6 0 2.980406 4.693242 11.260713 20 6 0 0.123007 6.437704 8.679460 21 6 0 -0.115265 6.361068 10.059308 22 6 0 0.815553 5.787563 10.908882 23 6 0 2.015261 5.282927 10.387685 24 6 0 2.268788 5.360831 9.012024 25 6 0 1.328217 5.933692 8.171127 26 6 0 0.068216 9.646940 2.734261 27 6 0 1.184647 9.290436 1.977435 28 6 0 1.298809 9.721336 0.665023 29 6 0 0.334535 10.506952 0.054102 30 6 0 -0.783982 10.869627 0.796844 31 6 0 -0.896220 10.438690 2.108290 32 1 0 3.999239 11.859715 6.084301 33 1 0 0.817710 12.603227 3.506482 34 1 0 0.899768 7.981449 5.328995 35 1 0 -2.211639 8.976471 4.141952 36 1 0 -2.733951 7.069842 8.956902 37 1 0 -1.029140 6.767935 10.479544 38 1 0 0.623904 5.735219 11.975153 39 1 0 3.197261 4.970209 8.609475 40 1 0 1.519125 5.987783 7.105204 41 1 0 1.957985 8.676831 2.422395 42 1 0 0.457913 10.825019 -0.974967 43 1 0 -1.571124 11.482318 0.371437 44 1 0 -0.941240 11.084564 4.838306 45 1 0 -0.252104 10.109309 6.148139 46 1 0 -0.484133 6.498913 3.637766 47 1 0 -2.259534 6.515979 3.635404 48 1 0 -1.365110 7.426641 2.407426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915355 0.000000 3 F 8.710027 5.418597 0.000000 4 O 4.634956 4.241085 4.792256 0.000000 5 N 5.440894 3.880658 5.595501 2.843504 0.000000 6 N 5.929279 5.181017 6.188349 3.081926 1.348528 7 N 7.626389 5.322583 5.638099 4.493395 2.190255 8 N 2.553722 5.260777 7.402764 2.758455 4.374008 9 N 9.342953 12.683714 13.138366 9.005725 10.160398 10 C 7.210015 5.840136 6.162194 4.059538 2.080917 11 C 6.591077 4.015334 5.243887 3.806206 1.344602 12 C 4.083926 3.010283 5.825051 2.419684 1.444699 13 C 4.031240 2.882212 4.878753 1.402418 2.494904 14 C 2.845415 3.002768 5.874968 2.437364 3.842805 15 C 3.712611 3.806498 5.595293 2.956751 5.049508 16 C 1.734750 4.224654 7.157766 2.930836 4.261684 17 C 1.713110 6.333086 9.520170 4.973978 5.918751 18 C 2.540698 6.346373 8.771084 4.069474 5.336364 19 C 8.183358 11.567812 12.239089 7.971710 9.161469 20 C 3.979766 7.629656 9.468498 4.745994 6.046762 21 C 4.695413 8.721459 10.825933 6.070156 7.045175 22 C 6.069401 9.946088 11.621521 6.956224 7.953755 23 C 6.759377 10.210679 11.200697 6.758525 7.994847 24 C 6.292601 9.301485 9.895092 5.600474 7.130448 25 C 4.977813 7.982447 8.958204 4.462459 6.107339 26 C 5.260626 2.372590 3.623906 2.357202 3.010966 27 C 6.418377 3.621795 2.346562 2.647757 3.654905 28 C 7.588067 4.075691 1.342907 4.032845 4.671246 29 C 7.834954 3.615022 2.350757 4.945466 5.143981 30 C 6.921845 2.342285 3.607603 4.795739 4.706055 31 C 5.601547 1.352770 4.066063 3.684382 3.676246 32 H 7.996771 6.915271 6.805346 4.783472 3.123010 33 H 6.773475 3.408158 5.051713 4.296265 2.134978 34 H 4.098502 4.775645 5.736754 0.977208 3.237362 35 H 2.843259 2.285819 6.224924 3.355225 4.111675 36 H 2.447845 7.243660 10.599979 6.037751 6.842522 37 H 4.419293 8.733866 11.357506 6.574250 7.300044 38 H 6.766175 10.809322 12.671035 7.978552 8.804879 39 H 7.118214 9.740314 9.732061 5.787261 7.454890 40 H 4.921869 7.361155 7.946793 3.611225 5.605487 41 H 6.555496 4.510838 2.588858 2.248944 3.770859 42 H 8.868663 4.502812 2.595309 5.989783 6.112941 43 H 7.363342 2.554620 4.507583 5.765155 5.436258 44 H 4.147553 2.310617 6.148591 3.359228 2.072236 45 H 3.493743 3.840144 6.765657 2.719890 2.043207 46 H 4.204679 4.648897 5.471753 2.621476 5.175830 47 H 3.462435 4.386866 6.570213 3.939605 5.954476 48 H 4.608784 3.468516 4.877659 3.357348 5.253579 6 7 8 9 10 6 N 0.000000 7 N 2.260833 0.000000 8 N 4.440124 6.428757 0.000000 9 N 9.174012 11.262036 7.627444 0.000000 10 C 1.320806 1.357197 5.733606 9.948938 0.000000 11 C 2.201495 1.321382 5.661865 11.333563 2.085489 12 C 2.431352 3.599745 3.369395 10.035627 3.469841 13 C 3.294054 4.408480 2.965714 10.002473 4.286340 14 C 4.605992 5.890911 2.475698 10.044528 5.723462 15 C 5.733840 6.924667 3.169324 10.357442 6.776194 16 C 4.709271 6.425916 1.304309 8.888198 5.980326 17 C 6.026487 8.034724 2.305400 7.756093 7.342324 18 C 5.238962 7.363555 1.377532 6.858528 6.544619 19 C 8.241221 10.387094 6.482332 1.162446 9.101105 20 C 5.627148 7.864227 2.461130 5.389826 6.850341 21 C 6.543939 8.796003 3.730659 4.829849 7.723732 22 C 7.267184 9.517900 4.875004 3.508297 8.339442 23 C 7.187472 9.397941 5.085758 2.591226 8.166316 24 C 6.360899 8.529198 4.248293 3.509027 7.341129 25 C 5.528181 7.723502 2.867706 4.831144 6.641977 26 C 4.019950 4.363974 4.421986 11.336445 4.649057 27 C 4.392632 4.472453 5.178349 11.502756 4.771551 28 C 5.477115 5.047148 6.527621 12.816112 5.617712 29 C 6.168794 5.502878 7.202510 13.906785 6.290920 30 C 5.910094 5.410722 6.683827 13.779339 6.197982 31 C 4.904429 4.860872 5.358883 12.560393 5.426565 32 H 2.100160 2.150230 6.354022 9.652972 1.081882 33 H 3.230265 2.148814 6.155063 12.277319 3.145609 34 H 3.250603 5.033303 1.907739 8.156583 4.390406 35 H 5.082899 6.124316 3.320592 10.941188 6.138539 36 H 6.896254 8.924489 3.349362 7.712755 8.196427 37 H 6.915844 9.122216 4.071955 5.633682 8.120243 38 H 8.100400 10.332160 5.833644 3.490696 9.141458 39 H 6.617611 8.672778 4.888220 3.492399 7.476954 40 H 5.113091 7.202271 2.520627 5.645553 6.203377 41 H 4.183650 4.542493 4.921154 10.694392 4.576547 42 H 7.116170 6.228375 8.275872 14.908325 7.115762 43 H 6.706901 6.081015 7.445277 14.692583 6.967072 44 H 3.259216 3.956118 4.080474 10.965650 4.116221 45 H 2.519604 4.185878 2.760007 9.209333 3.748514 46 H 5.634042 6.957417 2.985801 9.629541 6.661290 47 H 6.633624 7.914370 3.468656 10.539765 7.737961 48 H 6.077306 6.932042 4.175975 11.318695 6.976819 11 12 13 14 15 11 C 0.000000 12 C 2.521331 0.000000 13 C 3.379063 1.552345 0.000000 14 C 4.787482 2.541788 1.563927 0.000000 15 C 5.882645 3.914354 2.559823 1.532910 0.000000 16 C 5.444801 2.965516 2.519059 1.503227 2.479246 17 C 7.206608 4.782588 4.811792 3.912253 4.669408 18 C 6.668316 4.379574 4.264170 3.667539 4.343117 19 C 10.372224 8.959198 8.919385 8.913830 9.256595 20 C 7.384442 5.359362 5.276350 4.929839 5.474084 21 C 8.377756 6.405108 6.523124 6.142295 6.763358 22 C 9.256936 7.483634 7.588776 7.339866 7.878862 23 C 9.254482 7.670903 7.620508 7.537455 7.927753 24 C 8.365338 6.824663 6.588328 6.593486 6.867924 25 C 7.387919 5.626314 5.333114 5.231905 5.558213 26 C 3.299351 2.514429 1.523581 2.534741 2.994963 27 C 3.722027 3.582360 2.532623 3.619775 3.661489 28 C 4.383844 4.722535 3.806916 4.766848 4.654266 29 C 4.687302 5.081683 4.350801 5.121863 5.093531 30 C 4.352917 4.392775 3.848347 4.420339 4.634672 31 C 3.662027 3.108404 2.562026 3.123662 3.613948 32 H 3.130442 4.456588 5.211618 6.627639 7.626903 33 H 1.081166 2.856215 3.584160 4.860737 5.903621 34 H 4.393204 2.660760 1.921901 2.471336 3.063511 35 H 4.900343 2.736200 2.167538 1.093514 2.153952 36 H 8.125294 5.740466 5.871087 4.948551 5.668993 37 H 8.623788 6.561432 6.816986 6.309163 7.040535 38 H 10.096741 8.346663 8.551646 8.271190 8.857215 39 H 8.612207 7.279912 6.928610 7.069277 7.210644 40 H 6.834558 5.136131 4.614375 4.607200 4.787195 41 H 4.015140 3.823501 2.724443 3.859993 3.813398 42 H 5.519507 6.129665 5.434661 6.172723 6.057692 43 H 4.999078 5.073606 4.697653 5.095507 5.347875 44 H 2.719963 1.091226 2.188384 2.810798 4.221641 45 H 3.299895 1.091404 2.176389 2.732238 4.175431 46 H 6.066911 4.219798 2.782656 2.168288 1.092489 47 H 6.834388 4.707291 3.511189 2.170263 1.092927 48 H 5.862675 4.236932 2.827059 2.173472 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430787 0.000000 18 C 2.227530 1.371095 0.000000 19 C 7.735161 6.607250 5.696086 0.000000 20 C 3.594632 2.534372 1.468794 4.227380 0.000000 21 C 4.719489 3.025841 2.501374 3.715938 1.402365 22 C 5.975368 4.403267 3.772263 2.451105 2.423350 23 C 6.322745 5.203369 4.267315 1.428780 2.798601 24 C 5.541040 4.942165 3.762419 2.451261 2.423764 25 C 4.157948 3.762350 2.485221 3.716717 1.401771 26 C 3.860735 6.240679 5.749550 10.282041 6.756300 27 C 4.868436 7.230352 6.545450 10.513715 7.360863 28 C 6.122783 8.523084 7.898117 11.848128 8.740477 29 C 6.573678 8.983882 8.545987 12.899147 9.539409 30 C 5.869065 8.214322 7.959007 12.720491 9.088465 31 C 4.527721 6.852611 6.606887 11.480647 7.760605 32 H 6.766087 7.943237 7.057078 8.898967 7.152499 33 H 5.721490 7.617112 7.213773 11.285975 8.078119 34 H 2.424911 4.172509 3.157274 7.094127 3.769897 35 H 2.118842 4.261679 4.330296 9.796946 5.699552 36 H 3.489615 1.080623 2.215152 6.603760 2.939180 37 H 4.825979 2.737708 2.728284 4.581597 2.162590 38 H 6.863049 5.066340 4.646339 2.673807 3.406754 39 H 6.183250 5.881583 4.632050 2.674472 3.407269 40 H 3.779536 4.033431 2.685735 4.591234 2.151710 41 H 4.885296 7.126424 6.265724 9.748343 6.894324 42 H 7.638062 10.050791 9.622584 13.916663 10.609837 43 H 6.514824 8.776120 8.661956 13.615591 9.866177 44 H 3.377399 5.133763 5.001862 9.872974 6.122123 45 H 2.553680 3.920456 3.531641 8.119195 4.475375 46 H 2.763904 4.792112 4.182878 8.565793 5.078488 47 H 2.689453 4.480539 4.393085 9.429989 5.578990 48 H 3.434336 5.703775 5.399385 10.234045 6.521572 21 22 23 24 25 21 C 0.000000 22 C 1.384595 0.000000 23 C 2.410261 1.402000 0.000000 24 C 2.789442 2.427357 1.400996 0.000000 25 C 2.414854 2.789172 2.410115 1.385623 0.000000 26 C 8.030376 9.070707 9.022776 7.913504 6.703381 27 C 8.694116 9.600890 9.353200 8.130350 7.046287 28 C 10.076884 10.983840 10.711813 9.467168 8.407657 29 C 10.839503 11.846107 11.700351 10.510388 9.369536 30 C 10.323155 11.429750 11.446886 10.351589 9.121671 31 C 8.969703 10.100176 10.178752 9.135834 7.874079 32 H 7.935046 8.383524 8.106136 7.334952 6.826929 33 H 9.098051 10.062247 10.117899 9.212433 8.154890 34 H 5.102136 5.996279 5.840950 4.722982 3.529106 35 H 6.800752 8.069967 8.397508 7.540867 6.166307 36 H 2.928340 4.248934 5.272117 5.286885 4.290628 37 H 1.085037 2.132686 3.388519 3.874259 3.403216 38 H 2.146746 1.084621 2.158818 3.409684 3.873766 39 H 3.874188 3.409967 2.157996 1.084755 2.147970 40 H 3.396660 3.873379 3.393767 2.142667 1.084234 41 H 8.245215 9.037338 8.658390 7.383472 6.400730 42 H 11.916821 12.912386 12.737738 11.527211 10.408340 43 H 11.054482 12.213279 12.313400 11.263981 10.001429 44 H 7.088901 8.245995 8.555437 7.777231 6.541377 45 H 5.418975 6.517826 6.812391 6.091369 4.901600 46 H 6.433605 7.420534 7.299794 6.144628 4.914819 47 H 6.774101 7.930336 8.086260 7.123771 5.812383 48 H 7.826165 8.928416 8.927875 7.816233 6.534765 26 27 28 29 30 26 C 0.000000 27 C 1.395099 0.000000 28 C 2.408659 1.386049 0.000000 29 C 2.827331 2.429365 1.385728 0.000000 30 C 2.444338 2.786241 2.382009 1.390784 0.000000 31 C 1.396010 2.380256 2.723191 2.395643 1.384989 32 H 5.618904 5.602631 6.421336 7.184938 7.198380 33 H 3.146061 3.667044 4.075615 4.067770 3.593456 34 H 3.193428 3.609371 4.993903 5.875555 5.631782 35 H 2.762039 4.039613 4.996709 5.053305 4.100242 36 H 7.294850 8.306589 9.594208 10.024430 9.210173 37 H 8.335602 9.140554 10.510316 11.159288 10.518491 38 H 10.050096 10.625835 12.010981 12.843856 12.381392 39 H 8.135163 8.166942 9.449426 10.585138 10.568379 40 H 5.882152 6.108470 7.447408 8.458380 8.302536 41 H 2.146997 1.082844 2.147989 3.404959 3.868998 42 H 3.911279 3.405842 2.148206 1.084145 2.164164 43 H 3.411596 3.870123 3.379906 2.164157 1.084414 44 H 2.740942 3.990348 4.928742 4.984962 4.050227 45 H 3.459906 4.486600 5.711428 6.135108 5.431144 46 H 3.321368 3.651593 4.732873 5.438496 5.221483 47 H 4.004173 4.723225 5.635537 5.956743 5.402677 48 H 2.662889 3.187458 3.924036 4.232640 3.845235 31 32 33 34 35 31 C 0.000000 32 H 6.464789 0.000000 33 H 3.094789 4.161741 0.000000 34 H 4.431314 5.021769 4.968815 0.000000 35 H 2.829168 7.117642 4.768033 3.475628 0.000000 36 H 7.850470 8.748176 8.540476 5.215041 5.204978 37 H 9.141663 8.398154 9.278205 5.632180 6.814764 38 H 11.035778 9.143549 10.905297 7.020902 8.938963 39 H 9.430073 7.381394 9.485029 5.010748 8.078682 40 H 7.114325 6.455447 7.563524 2.741027 5.624209 41 H 3.368871 5.263746 4.229900 3.170442 4.520224 42 H 3.389602 7.965227 4.834755 6.929723 6.060238 43 H 2.135723 7.988003 4.097740 6.552768 4.572342 44 H 2.805738 5.153804 2.678432 3.641347 2.557905 45 H 4.104114 4.598034 3.787147 2.554525 3.024547 46 H 4.246287 7.404347 6.242971 2.640709 3.062152 47 H 4.424744 8.586318 6.822071 3.872601 2.512550 48 H 3.062969 7.870693 5.724481 3.738054 2.475312 36 37 38 39 40 36 H 0.000000 37 H 2.305638 0.000000 38 H 4.708104 2.456807 0.000000 39 H 6.301464 4.958976 4.305252 0.000000 40 H 4.763223 4.299821 4.957984 2.472737 0.000000 41 H 8.203442 8.802525 10.084049 7.318116 5.417775 42 H 11.087442 12.242429 13.915431 11.560465 9.477034 43 H 9.722773 11.166601 13.133679 11.533011 9.224054 44 H 6.024504 7.103843 9.055371 8.290612 6.096671 45 H 4.825669 5.525363 7.338539 6.660830 4.586960 46 H 5.803520 6.868721 8.445294 6.372401 4.037007 47 H 5.371237 6.958420 8.858624 7.543700 5.157206 48 H 6.700498 8.105915 9.917584 8.081751 5.697214 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952958 2.522268 0.000000 44 H 4.476528 5.984908 4.528562 0.000000 45 H 4.562636 7.194094 6.082372 1.772482 0.000000 46 H 3.490615 6.393743 6.056796 4.762188 4.403495 47 H 4.891639 6.870797 5.982634 4.904778 4.822410 48 H 3.550515 5.129616 4.542710 4.412397 4.735866 46 47 48 46 H 0.000000 47 H 1.775484 0.000000 48 H 1.774975 1.771222 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303849 0.0724314 0.0656415 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9774866807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000149 -0.000101 0.000133 Rot= 1.000000 0.000004 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2267 229. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085611 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002495 0.000002230 -0.000001434 2 9 -0.000001287 0.000002136 0.000002845 3 9 -0.000002586 0.000001017 0.000001958 4 8 -0.000005164 -0.000001133 0.000009250 5 7 0.000007606 -0.000010554 -0.000002183 6 7 -0.000005633 0.000002947 0.000001605 7 7 0.000000859 -0.000004725 -0.000000787 8 7 0.000004176 -0.000003335 0.000003768 9 7 0.000000302 -0.000003212 0.000000135 10 6 0.000002601 0.000001930 -0.000001104 11 6 -0.000001133 0.000010181 0.000003531 12 6 -0.000001761 0.000005118 0.000002059 13 6 -0.000000564 -0.000010474 0.000003345 14 6 0.000004195 0.000007364 0.000001269 15 6 -0.000001891 0.000000086 -0.000001367 16 6 -0.000004744 -0.000001522 -0.000001140 17 6 -0.000000111 -0.000004737 0.000004328 18 6 -0.000000931 0.000004980 -0.000006497 19 6 -0.000002145 0.000000688 -0.000003033 20 6 -0.000000414 -0.000000557 -0.000000293 21 6 0.000000964 -0.000001826 0.000003469 22 6 -0.000004248 0.000000556 0.000000043 23 6 0.000002750 -0.000002999 -0.000001909 24 6 0.000000135 -0.000001597 -0.000000081 25 6 -0.000000220 -0.000000860 -0.000001395 26 6 -0.000000607 0.000001889 -0.000001416 27 6 -0.000001579 0.000000760 0.000000792 28 6 0.000004439 -0.000000177 -0.000004377 29 6 -0.000001106 0.000001202 0.000001614 30 6 -0.000000369 0.000001296 0.000000927 31 6 0.000003805 -0.000002203 -0.000000672 32 1 0.000000559 -0.000001716 0.000000554 33 1 0.000001377 -0.000000634 0.000000342 34 1 0.000001126 0.000005235 -0.000011945 35 1 0.000000364 0.000001010 -0.000000689 36 1 -0.000001228 0.000000733 -0.000000440 37 1 0.000000077 -0.000000530 -0.000000427 38 1 -0.000000224 -0.000001184 -0.000000413 39 1 -0.000000389 -0.000001201 -0.000001459 40 1 -0.000000139 -0.000000381 -0.000000387 41 1 -0.000000089 0.000000244 0.000000086 42 1 0.000000232 0.000001226 0.000000078 43 1 0.000000410 0.000001256 0.000000920 44 1 0.000000319 0.000000642 0.000001172 45 1 0.000000236 -0.000001181 -0.000000789 46 1 -0.000000095 0.000000089 0.000000197 47 1 0.000000011 0.000001410 0.000000423 48 1 -0.000000380 0.000000511 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011945 RMS 0.000002998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012938 RMS 0.000001421 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= -5.33D-09 DEPred=-5.30D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.17D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00170 0.00254 0.00330 0.00390 0.00742 Eigenvalues --- 0.00917 0.00972 0.01313 0.01480 0.01632 Eigenvalues --- 0.01804 0.01897 0.02053 0.02076 0.02078 Eigenvalues --- 0.02139 0.02148 0.02182 0.02184 0.02192 Eigenvalues --- 0.02198 0.02211 0.02214 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02278 0.02444 Eigenvalues --- 0.02460 0.02488 0.02978 0.03261 0.04533 Eigenvalues --- 0.04669 0.04988 0.05203 0.05469 0.05557 Eigenvalues --- 0.05628 0.05937 0.06306 0.06621 0.07002 Eigenvalues --- 0.07298 0.08456 0.08557 0.09644 0.12697 Eigenvalues --- 0.15111 0.15532 0.15714 0.15944 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16028 0.16045 0.16165 0.16752 0.18526 Eigenvalues --- 0.19014 0.19653 0.20619 0.22031 0.22267 Eigenvalues --- 0.22780 0.22909 0.23237 0.23424 0.23904 Eigenvalues --- 0.24163 0.24642 0.24869 0.24974 0.25009 Eigenvalues --- 0.25047 0.25123 0.25802 0.25931 0.27276 Eigenvalues --- 0.27657 0.28965 0.29457 0.29774 0.30828 Eigenvalues --- 0.31679 0.33542 0.34303 0.34473 0.34534 Eigenvalues --- 0.34592 0.34693 0.34781 0.34828 0.35326 Eigenvalues --- 0.35419 0.35454 0.35484 0.35485 0.35500 Eigenvalues --- 0.35659 0.35848 0.35967 0.36224 0.36436 Eigenvalues --- 0.40271 0.40307 0.41057 0.41756 0.42445 Eigenvalues --- 0.43051 0.43898 0.45514 0.46398 0.46765 Eigenvalues --- 0.46877 0.46927 0.47202 0.47699 0.47783 Eigenvalues --- 0.48024 0.48164 0.50087 0.51559 0.52399 Eigenvalues --- 0.53387 0.54421 0.55713 0.57368 0.59641 Eigenvalues --- 0.63492 0.67942 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.73288077D-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: 1.24838 -0.24838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011291 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 3.27820 -0.00000 -0.00001 -0.00001 -0.00002 3.27819 R2 3.23731 0.00000 -0.00000 0.00000 -0.00000 3.23731 R3 2.55636 0.00000 0.00000 0.00001 0.00001 2.55637 R4 2.53773 -0.00000 -0.00000 -0.00000 -0.00001 2.53772 R5 2.65019 -0.00001 -0.00000 -0.00001 -0.00001 2.65017 R6 1.84666 -0.00001 0.00000 -0.00002 -0.00002 1.84664 R7 2.54835 -0.00000 -0.00000 -0.00001 -0.00001 2.54834 R8 2.54093 0.00000 0.00000 0.00001 0.00001 2.54094 R9 2.73008 0.00000 -0.00000 0.00000 -0.00000 2.73008 R10 2.49596 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46479 0.00000 0.00001 0.00000 0.00001 2.46480 R14 2.60316 -0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.19670 0.00000 0.00000 0.00000 0.00000 2.19670 R16 2.04446 -0.00000 -0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93351 0.00000 0.00001 0.00001 0.00001 2.93352 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06245 R21 2.95539 -0.00001 -0.00000 -0.00002 -0.00003 2.95537 R22 2.87915 0.00000 0.00001 0.00000 0.00001 2.87916 R23 2.89678 0.00000 0.00000 0.00000 0.00001 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59099 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00001 2.65009 R34 2.64896 0.00000 -0.00000 -0.00000 -0.00000 2.64896 R35 2.61651 -0.00000 -0.00000 -0.00000 -0.00001 2.61650 R36 2.05042 -0.00000 -0.00000 0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00001 2.64940 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 -0.00000 -0.00000 2.63635 R44 2.63808 -0.00000 0.00000 -0.00001 -0.00000 2.63807 R45 2.61925 0.00000 0.00000 0.00000 0.00001 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 -0.00000 0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 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Maximum Force 0.000013 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000650 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.721312D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964459 7.976170 6.694752 2 9 0 -1.996095 10.814592 2.800352 3 9 0 2.385657 9.362141 -0.037226 4 8 0 1.081121 8.426639 4.478182 5 7 0 1.112140 11.203112 5.091072 6 7 0 2.121024 10.930733 5.943408 7 7 0 2.693776 12.619944 4.554206 8 7 0 -0.489502 7.380946 6.490348 9 7 0 3.765239 4.213042 11.971176 10 6 0 3.042631 11.805116 5.581986 11 6 0 1.470693 12.207199 4.271795 12 6 0 -0.110432 10.433787 5.115701 13 6 0 -0.055386 9.193658 4.183582 14 6 0 -1.352743 8.342386 4.378585 15 6 0 -1.365455 7.118383 3.455829 16 6 0 -1.475718 7.893885 5.808068 17 6 0 -2.183947 7.277299 8.050158 18 6 0 -0.864582 7.032000 7.769074 19 6 0 2.980382 4.693165 11.260709 20 6 0 0.123015 6.437705 8.679473 21 6 0 -0.115339 6.360888 10.059300 22 6 0 0.815468 5.787362 10.908865 23 6 0 2.015253 5.282879 10.387686 24 6 0 2.268859 5.360963 9.012051 25 6 0 1.328296 5.933846 8.171160 26 6 0 0.068215 9.646931 2.734244 27 6 0 1.184618 9.290384 1.977398 28 6 0 1.298752 9.721238 0.664966 29 6 0 0.334472 10.506853 0.054052 30 6 0 -0.784020 10.869566 0.796814 31 6 0 -0.896228 10.438670 2.108274 32 1 0 3.999210 11.859814 6.084415 33 1 0 0.817848 12.603184 3.506349 34 1 0 0.899778 7.981502 5.328995 35 1 0 -2.211598 8.976546 4.141977 36 1 0 -2.733960 7.069842 8.956907 37 1 0 -1.029276 6.767625 10.479525 38 1 0 0.623753 5.734875 11.975118 39 1 0 3.197388 4.970460 8.609513 40 1 0 1.519273 5.988070 7.105257 41 1 0 1.957958 8.676787 2.422364 42 1 0 0.457828 10.824888 -0.975030 43 1 0 -1.571164 11.482258 0.371411 44 1 0 -0.941204 11.084642 4.838249 45 1 0 -0.252103 10.109399 6.148108 46 1 0 -0.484128 6.498961 3.637807 47 1 0 -2.259528 6.516022 3.635496 48 1 0 -1.365141 7.426654 2.407465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915356 0.000000 3 F 8.710005 5.418599 0.000000 4 O 4.634957 4.241072 4.792274 0.000000 5 N 5.440919 3.880653 5.595575 2.843483 0.000000 6 N 5.929258 5.181018 6.188577 3.082007 1.348523 7 N 7.626415 5.322611 5.638214 4.493356 2.190254 8 N 2.553720 5.260781 7.402763 2.758468 4.374035 9 N 9.342945 12.683747 13.138424 9.005768 10.160504 10 C 7.210008 5.840153 6.162409 4.059559 2.080914 11 C 6.591124 4.015360 5.243965 3.806179 1.344607 12 C 4.083963 3.010246 5.825079 2.419684 1.444697 13 C 4.031248 2.882205 4.878760 1.402410 2.494906 14 C 2.845413 3.002753 5.874940 2.437357 3.842790 15 C 3.712578 3.806484 5.595241 2.956767 5.049505 16 C 1.734742 4.224651 7.157754 2.930844 4.261698 17 C 1.713110 6.333104 9.520170 4.973999 5.918817 18 C 2.540691 6.346379 8.771084 4.069489 5.336412 19 C 8.183350 11.567837 12.239133 7.971744 9.161559 20 C 3.979759 7.629667 9.468511 4.746016 6.046824 21 C 4.695402 8.721528 10.826002 6.070232 7.045361 22 C 6.069388 9.946151 11.621594 6.956295 7.953935 23 C 6.759372 10.210701 11.200731 6.758556 7.994929 24 C 6.292599 9.301458 9.895074 5.600452 7.130413 25 C 4.977812 7.982408 8.958170 4.462421 6.107277 26 C 5.260626 2.372589 3.623905 2.357204 3.010999 27 C 6.418367 3.621795 2.346562 2.647770 3.654962 28 C 7.588054 4.075698 1.342902 4.032861 4.671316 29 C 7.834935 3.615026 2.350756 4.945473 5.144037 30 C 6.921830 2.342288 3.607604 4.795738 4.706094 31 C 5.601541 1.352773 4.066061 3.684378 3.676275 32 H 7.996743 6.915290 6.805616 4.783505 3.123005 33 H 6.773553 3.408191 5.051663 4.296195 2.134984 34 H 4.098493 4.775617 5.736753 0.977198 3.237356 35 H 2.843275 2.285785 6.224884 3.355209 4.111643 36 H 2.447837 7.243671 10.599978 6.037774 6.842593 37 H 4.419278 8.733978 11.357611 6.574361 7.300317 38 H 6.766161 10.809415 12.671139 7.978648 8.805125 39 H 7.118213 9.740251 9.732002 5.787198 7.454772 40 H 4.921881 7.361069 7.946700 3.611111 5.605297 41 H 6.555483 4.510834 2.588865 2.248956 3.770906 42 H 8.868641 4.502815 2.595309 5.989792 6.113000 43 H 7.363326 2.554623 4.507584 5.765152 5.436289 44 H 4.147622 2.310573 6.148599 3.359230 2.072239 45 H 3.493761 3.840088 6.765688 2.719893 2.043206 46 H 4.204652 4.648876 5.471685 2.621484 5.175817 47 H 3.462371 4.386864 6.570162 3.939608 5.954465 48 H 4.608754 3.468514 4.877614 3.357385 5.253599 6 7 8 9 10 6 N 0.000000 7 N 2.260833 0.000000 8 N 4.440155 6.428764 0.000000 9 N 9.174138 11.262126 7.627445 0.000000 10 C 1.320808 1.357195 5.733618 9.949045 0.000000 11 C 2.201497 1.321380 5.661896 11.333665 2.085488 12 C 2.431347 3.599742 3.369449 10.035738 3.469838 13 C 3.294112 4.408479 2.965729 10.002516 4.286369 14 C 4.606003 5.890897 2.475701 10.044534 5.723460 15 C 5.733898 6.924663 3.169312 10.357421 6.776226 16 C 4.709279 6.425923 1.304314 8.888202 5.980328 17 C 6.026504 8.034782 2.305406 7.756086 7.342352 18 C 5.238989 7.363586 1.377530 6.858529 6.544639 19 C 8.241325 10.387164 6.482331 1.162446 9.101188 20 C 5.627200 7.864268 2.461127 5.389827 6.850378 21 C 6.544109 8.796190 3.730675 4.829844 7.723906 22 C 7.267359 9.518084 4.875013 3.508295 8.339620 23 C 7.187562 9.398001 5.085758 2.591224 8.166385 24 C 6.360878 8.529112 4.248279 3.509030 7.341061 25 C 5.528126 7.723393 2.867685 4.831147 6.641881 26 C 4.020062 4.364016 4.421997 11.336492 4.649145 27 C 4.392816 4.472524 5.178354 11.502809 4.771703 28 C 5.477313 5.047255 6.527626 12.816169 5.617896 29 C 6.168951 5.502986 7.202509 13.906835 6.291079 30 C 5.910198 5.410811 6.683826 13.779384 6.198095 31 C 4.904507 4.860933 5.358887 12.560436 5.426644 32 H 2.100157 2.150231 6.354021 9.653074 1.081882 33 H 3.230266 2.148812 6.155094 12.277414 3.145607 34 H 3.250678 5.033277 1.907749 8.156637 4.390427 35 H 5.082874 6.124294 3.320602 10.941202 6.138515 36 H 6.896268 8.924558 3.349372 7.712763 8.196458 37 H 6.916083 9.122508 4.071984 5.633674 8.120506 38 H 8.100634 10.332430 5.833660 3.490691 9.141714 39 H 6.617516 8.672586 4.888196 3.492408 7.476790 40 H 5.112916 7.202019 2.520594 5.645552 6.203144 41 H 4.183852 4.542540 4.921154 10.694442 4.576699 42 H 7.116333 6.228494 8.275870 14.908378 7.115934 43 H 6.706979 6.081103 7.445276 14.692625 6.967168 44 H 3.259187 3.956123 4.080543 10.965771 4.116209 45 H 2.519567 4.185877 2.760062 9.209461 3.748496 46 H 5.634111 6.957392 2.985785 9.629516 6.661317 47 H 6.633654 7.914361 3.468611 10.539691 7.737974 48 H 6.077401 6.932068 4.175974 11.318687 6.976889 11 12 13 14 15 11 C 0.000000 12 C 2.521334 0.000000 13 C 3.379072 1.552352 0.000000 14 C 4.787481 2.541778 1.563913 0.000000 15 C 5.882651 3.914353 2.559819 1.532913 0.000000 16 C 5.444828 2.965549 2.519068 1.503229 2.479231 17 C 7.206688 4.782669 4.811820 3.912258 4.669373 18 C 6.668370 4.379644 4.264189 3.667537 4.343089 19 C 10.372309 8.959297 8.919420 8.913833 9.256573 20 C 7.384505 5.359443 5.276375 4.929838 5.474059 21 C 8.377951 6.405286 6.523208 6.142314 6.763314 22 C 9.257124 7.483803 7.588852 7.339880 7.878819 23 C 9.254561 7.670999 7.620541 7.537458 7.927730 24 C 8.365289 6.824670 6.588307 6.593474 6.867923 25 C 7.387847 5.626299 5.333079 5.231889 5.558216 26 C 3.299390 2.514438 1.523586 2.534722 2.994937 27 C 3.722084 3.582384 2.532630 3.619751 3.661450 28 C 4.383923 4.722560 3.806927 4.766825 4.654220 29 C 4.687380 5.081690 4.350804 5.121836 5.093483 30 C 4.352985 4.392768 3.848347 4.420313 4.634630 31 C 3.662081 3.108395 2.562025 3.123639 3.613914 32 H 3.130441 4.456581 5.211650 6.627636 7.626943 33 H 1.081165 2.856221 3.584138 4.860726 5.903592 34 H 4.393192 2.660775 1.921883 2.471309 3.063496 35 H 4.900331 2.736163 2.167514 1.093515 2.153956 36 H 8.125382 5.740548 5.871114 4.948552 5.668953 37 H 8.624078 6.561678 6.817110 6.309197 7.040480 38 H 10.097003 8.346879 8.551751 8.271213 8.857163 39 H 8.612065 7.279858 6.928550 7.069252 7.210657 40 H 6.834357 5.136017 4.614274 4.607170 4.787232 41 H 4.015175 3.823526 2.724445 3.859969 3.813363 42 H 5.519587 6.129672 5.434664 6.172695 6.057643 43 H 4.999142 5.073590 4.697650 5.095483 5.347836 44 H 2.719973 1.091226 2.188397 2.810806 4.221645 45 H 3.299901 1.091404 2.176382 2.732207 4.175416 46 H 6.066898 4.219796 2.782640 2.168284 1.092491 47 H 6.834393 4.707283 3.511179 2.170264 1.092926 48 H 5.862704 4.236944 2.827076 2.173484 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227527 1.371097 0.000000 19 C 7.735163 6.607245 5.696088 0.000000 20 C 3.594631 2.534369 1.468795 4.227381 0.000000 21 C 4.719501 3.025822 2.501378 3.715935 1.402368 22 C 5.975375 4.403250 3.772265 2.451105 2.423351 23 C 6.322748 5.203367 4.267318 1.428778 2.798604 24 C 5.541035 4.942172 3.762421 2.451261 2.423764 25 C 4.157939 3.762361 2.485222 3.716718 1.401770 26 C 3.860737 6.240700 5.749564 10.282078 6.756321 27 C 4.868432 7.230364 6.545458 10.513756 7.360882 28 C 6.122777 8.523092 7.898124 11.848172 8.740496 29 C 6.573666 8.983884 8.545987 12.899185 9.539421 30 C 5.869053 8.214328 7.959008 12.720525 9.088476 31 C 4.527716 6.852625 6.606894 11.480680 7.760620 32 H 6.766077 7.943238 7.057077 8.899039 7.152516 33 H 5.721525 7.617219 7.213839 11.286056 8.078188 34 H 2.424906 4.172528 3.157293 7.094174 3.769929 35 H 2.118851 4.261700 4.330305 9.796957 5.699561 36 H 3.489615 1.080623 2.215165 6.603772 2.939196 37 H 4.826001 2.737673 2.728289 4.581593 2.162593 38 H 6.863061 5.066316 4.646341 2.673806 3.406756 39 H 6.183238 5.881595 4.632050 2.674477 3.407268 40 H 3.779524 4.033459 2.685741 4.591231 2.151712 41 H 4.885289 7.126430 6.265729 9.748382 6.894339 42 H 7.638048 10.050790 9.622583 13.916703 10.609848 43 H 6.514811 8.776123 8.661955 13.615622 9.866186 44 H 3.377452 5.133871 5.001951 9.873085 6.122220 45 H 2.553696 3.920537 3.531719 8.119313 4.475472 46 H 2.763891 4.792080 4.182850 8.565767 5.078461 47 H 2.689412 4.480458 4.393015 9.429918 5.578920 48 H 3.434331 5.703747 5.399366 10.234035 6.521557 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402004 0.000000 24 C 2.789441 2.427358 1.400994 0.000000 25 C 2.414854 2.789172 2.410116 1.385623 0.000000 26 C 8.030455 9.070782 9.022809 7.913484 6.703347 27 C 8.694192 9.600966 9.353235 8.130331 7.046253 28 C 10.076960 10.983916 10.711849 9.467151 8.407625 29 C 10.839573 11.846178 11.700382 10.510366 9.369500 30 C 10.323224 11.429818 11.446913 10.351565 9.121633 31 C 8.969777 10.100246 10.178780 9.135810 7.874042 32 H 7.935201 8.383687 8.106190 7.334865 6.826814 33 H 9.098256 10.062439 10.117976 9.212381 8.154820 34 H 5.102218 5.996357 5.840993 4.722977 3.529082 35 H 6.800785 8.069993 8.397519 7.540859 6.166294 36 H 2.928321 4.248921 5.272133 5.286919 4.290666 37 H 1.085037 2.132681 3.388519 3.874258 3.403217 38 H 2.146744 1.084622 2.158821 3.409684 3.873766 39 H 3.874188 3.409970 2.157997 1.084756 2.147969 40 H 3.396663 3.873379 3.393764 2.142664 1.084233 41 H 8.245285 9.037409 8.658421 7.383450 6.400692 42 H 11.916889 12.912456 12.737769 11.527190 10.408304 43 H 11.054548 12.213344 12.313426 11.263955 10.001391 44 H 7.089095 8.246178 8.555545 7.777251 6.541378 45 H 5.419175 6.518015 6.812505 6.091393 4.901596 46 H 6.433556 7.420485 7.299769 6.144630 4.914827 47 H 6.773985 7.930224 8.086190 7.123749 5.812371 48 H 7.826138 8.928389 8.927864 7.816239 6.534773 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408662 1.386052 0.000000 29 C 2.827329 2.429363 1.385728 0.000000 30 C 2.444335 2.786239 2.382012 1.390785 0.000000 31 C 1.396009 2.380254 2.723194 2.395642 1.384987 32 H 5.619004 5.602810 6.421558 7.185129 7.198513 33 H 3.146033 3.666995 4.075578 4.067752 3.593464 34 H 3.193413 3.609365 4.993900 5.875543 5.631763 35 H 2.762006 4.039577 4.996672 5.053261 4.100198 36 H 7.294869 8.306600 9.594215 10.024428 9.210173 37 H 8.335722 9.140667 10.510429 11.159396 10.518600 38 H 10.050202 10.625941 12.011089 12.843959 12.381492 39 H 8.135102 8.166880 9.449367 10.585077 10.568317 40 H 5.882056 6.108372 7.447316 8.458288 8.302446 41 H 2.146992 1.082843 2.147994 3.404960 3.868996 42 H 3.911277 3.405841 2.148204 1.084145 2.164165 43 H 3.411593 3.870121 3.379908 2.164158 1.084414 44 H 2.740945 3.990358 4.928750 4.984951 4.050205 45 H 3.459906 4.486622 5.711451 6.135109 5.431127 46 H 3.321329 3.651536 4.732813 5.438438 5.221433 47 H 4.004153 4.723189 5.635496 5.956703 5.402646 48 H 2.662880 3.187432 3.923996 4.232596 3.845198 31 32 33 34 35 31 C 0.000000 32 H 6.464879 0.000000 33 H 3.094801 4.161741 0.000000 34 H 4.431293 5.021797 4.968772 0.000000 35 H 2.829126 7.117614 4.768025 3.475599 0.000000 36 H 7.850480 8.748178 8.540597 5.215066 5.204991 37 H 9.141778 8.398395 9.278512 5.632291 6.814816 38 H 11.035879 9.143794 10.905567 7.021002 8.939001 39 H 9.430012 7.381208 9.484881 5.010706 8.078659 40 H 7.114234 6.455198 7.563323 2.740921 5.624181 41 H 3.368867 5.263933 4.229830 3.170437 4.520190 42 H 3.389601 7.965439 4.834739 6.929711 6.060195 43 H 2.135721 7.988117 4.097766 6.552746 4.572299 44 H 2.805721 5.153786 2.678468 3.641364 2.557883 45 H 4.104093 4.598007 3.787169 2.554549 3.024490 46 H 4.246246 7.404388 6.242912 2.640690 3.062150 47 H 4.424721 8.586333 6.822057 3.872568 2.512569 48 H 3.062945 7.870777 5.724460 3.738055 2.475316 36 37 38 39 40 36 H 0.000000 37 H 2.305569 0.000000 38 H 4.708075 2.456802 0.000000 39 H 6.301506 4.958975 4.305255 0.000000 40 H 4.763279 4.299825 4.957984 2.472729 0.000000 41 H 8.203452 8.802630 10.084149 7.318050 5.417668 42 H 11.087436 12.242535 13.915534 11.560405 9.476946 43 H 9.722769 11.166708 13.133776 11.532949 9.223967 44 H 6.024611 7.104110 9.055606 8.290573 6.096583 45 H 4.825751 5.525633 7.338775 6.660795 4.586857 46 H 5.803488 6.868658 8.445234 6.372420 4.037057 47 H 5.371147 6.958273 8.858487 7.543709 5.157258 48 H 6.700460 8.105879 9.917550 8.081767 5.697246 41 42 43 44 45 41 H 0.000000 42 H 4.290339 0.000000 43 H 4.952956 2.522270 0.000000 44 H 4.476540 5.984896 4.528531 0.000000 45 H 4.562665 7.194096 6.082342 1.772481 0.000000 46 H 3.490560 6.393684 6.056751 4.762190 4.403488 47 H 4.891603 6.870756 5.982608 4.904782 4.822379 48 H 3.550499 5.129569 4.542674 4.412405 4.735862 46 47 48 46 H 0.000000 47 H 1.775483 0.000000 48 H 1.774976 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303838 0.0724307 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9726733258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000176 -0.000014 0.000030 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2651 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2249 200. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085611 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001212 0.000001907 -0.000001321 2 9 -0.000000188 0.000001448 0.000000606 3 9 -0.000000243 0.000000420 0.000000307 4 8 -0.000001069 0.000000400 0.000004118 5 7 -0.000000014 0.000002956 0.000002961 6 7 0.000001543 -0.000004084 -0.000005492 7 7 0.000000269 0.000001541 0.000003437 8 7 -0.000000292 0.000000265 0.000001150 9 7 0.000000591 -0.000002292 0.000000034 10 6 0.000001774 0.000001561 0.000002842 11 6 0.000002363 -0.000003890 -0.000003854 12 6 -0.000002465 0.000002105 0.000002675 13 6 -0.000000784 -0.000002036 -0.000000501 14 6 -0.000001349 0.000003396 0.000000362 15 6 0.000000177 0.000000019 -0.000000891 16 6 0.000001761 -0.000000466 -0.000000368 17 6 0.000000428 -0.000001647 0.000001439 18 6 -0.000000181 0.000000951 -0.000003049 19 6 -0.000001894 -0.000001352 -0.000002436 20 6 -0.000000626 -0.000001016 0.000000785 21 6 -0.000000083 -0.000000586 0.000000746 22 6 -0.000000862 -0.000001011 0.000000405 23 6 0.000000160 -0.000001172 -0.000001167 24 6 0.000000830 -0.000001731 -0.000000500 25 6 -0.000000075 -0.000001170 -0.000001033 26 6 -0.000000472 0.000001125 0.000000869 27 6 -0.000000791 0.000001050 0.000000258 28 6 0.000001280 0.000000292 0.000000149 29 6 -0.000001412 0.000001088 0.000000800 30 6 0.000000027 0.000001474 -0.000000406 31 6 0.000002209 0.000000076 0.000001217 32 1 0.000000867 -0.000000923 0.000000459 33 1 0.000000524 -0.000000389 0.000000686 34 1 0.000001282 0.000000774 -0.000003961 35 1 -0.000000331 -0.000000494 0.000000559 36 1 0.000000052 0.000000336 -0.000000176 37 1 0.000000124 -0.000000523 -0.000000449 38 1 -0.000000143 -0.000001145 -0.000000612 39 1 -0.000000649 -0.000001146 -0.000001032 40 1 -0.000000606 -0.000000230 -0.000000477 41 1 0.000000294 -0.000000144 -0.000000427 42 1 0.000000004 0.000001239 0.000000251 43 1 0.000000455 0.000001308 0.000000747 44 1 0.000000428 -0.000000098 0.000000634 45 1 0.000000408 -0.000000428 -0.000000159 46 1 -0.000000922 0.000000125 -0.000000363 47 1 -0.000000607 0.000001195 0.000000062 48 1 -0.000000582 0.000000919 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005492 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003984 RMS 0.000000701 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= -1.03D-09 DEPred=-1.72D-09 R= 5.96D-01 Trust test= 5.96D-01 RLast= 4.66D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00156 0.00260 0.00332 0.00399 0.00732 Eigenvalues --- 0.00918 0.00967 0.01303 0.01381 0.01634 Eigenvalues --- 0.01803 0.01893 0.02048 0.02072 0.02078 Eigenvalues --- 0.02139 0.02147 0.02182 0.02183 0.02189 Eigenvalues --- 0.02195 0.02210 0.02217 0.02218 0.02236 Eigenvalues --- 0.02244 0.02262 0.02267 0.02285 0.02433 Eigenvalues --- 0.02459 0.02497 0.03129 0.04354 0.04556 Eigenvalues --- 0.04712 0.04949 0.05270 0.05487 0.05587 Eigenvalues --- 0.05610 0.05944 0.06581 0.06742 0.07003 Eigenvalues --- 0.07327 0.08426 0.08542 0.09601 0.12679 Eigenvalues --- 0.15250 0.15539 0.15756 0.15946 0.15991 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16026 0.16035 0.16190 0.16765 0.18468 Eigenvalues --- 0.18940 0.19740 0.20947 0.22039 0.22194 Eigenvalues --- 0.22864 0.22934 0.23294 0.23401 0.23932 Eigenvalues --- 0.24247 0.24597 0.24726 0.24979 0.24996 Eigenvalues --- 0.25042 0.25218 0.25783 0.25871 0.26983 Eigenvalues --- 0.27717 0.29017 0.29435 0.29754 0.30850 Eigenvalues --- 0.31809 0.33650 0.34285 0.34471 0.34535 Eigenvalues --- 0.34608 0.34678 0.34724 0.34808 0.35328 Eigenvalues --- 0.35419 0.35454 0.35484 0.35494 0.35501 Eigenvalues --- 0.35668 0.35846 0.35965 0.36276 0.36490 Eigenvalues --- 0.40287 0.40453 0.41004 0.41759 0.42422 Eigenvalues --- 0.42990 0.43746 0.45504 0.45893 0.46730 Eigenvalues --- 0.46903 0.46926 0.47285 0.47705 0.47834 Eigenvalues --- 0.48040 0.48238 0.49734 0.51578 0.52391 Eigenvalues --- 0.52557 0.54282 0.54725 0.56807 0.59489 Eigenvalues --- 0.63003 0.68137 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.86978270D-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: 0.65529 0.34471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00001 -0.00001 -0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 0.00000 -0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00001 -0.00001 -0.00000 2.65017 R6 1.84664 -0.00000 0.00001 -0.00002 -0.00001 1.84663 R7 2.54834 -0.00000 0.00000 -0.00001 -0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 0.00000 0.00000 2.54094 R9 2.73008 0.00000 0.00000 0.00000 0.00000 2.73008 R10 2.49597 0.00000 -0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 0.00000 2.49705 R13 2.46480 0.00000 -0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19670 0.00000 -0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 0.00001 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95537 -0.00000 0.00001 -0.00001 -0.00000 2.95536 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 -0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 -0.00000 0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 -0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 -0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 0.00000 2.05042 R37 2.64940 0.00000 -0.00000 0.00001 0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 0.00000 2.64750 R40 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61725 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-0.00000 -0.00008 D98 -3.13310 -0.00000 -0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D100 0.00482 -0.00000 -0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 -0.00001 -0.00001 -3.12662 D102 0.01489 0.00000 0.00000 -0.00001 -0.00000 0.01488 D103 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01193 0.00000 -0.00001 0.00001 0.00001 -0.01192 D106 3.12673 0.00000 -0.00000 0.00001 0.00001 3.12673 D107 -3.13851 0.00000 -0.00000 0.00000 0.00000 -3.13851 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00015 D109 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14080 D110 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D112 3.14110 -0.00000 -0.00000 -0.00000 -0.00001 3.14109 D113 -3.14105 0.00000 0.00000 -0.00000 0.00000 -3.14105 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-6.643725D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.976202 6.694757 2 9 0 -1.996081 10.814589 2.800353 3 9 0 2.385666 9.362126 -0.037227 4 8 0 1.081145 8.426667 4.478195 5 7 0 1.112120 11.203143 5.091050 6 7 0 2.121034 10.930756 5.943346 7 7 0 2.693685 12.620078 4.554241 8 7 0 -0.489483 7.380936 6.490347 9 7 0 3.765191 4.212940 11.971176 10 6 0 3.042590 11.805217 5.581977 11 6 0 1.470629 12.207271 4.271801 12 6 0 -0.110441 10.433799 5.115693 13 6 0 -0.055374 9.193663 4.183585 14 6 0 -1.352721 8.342379 4.378584 15 6 0 -1.365417 7.118368 3.455837 16 6 0 -1.475695 7.893885 5.808068 17 6 0 -2.183925 7.277322 8.050165 18 6 0 -0.864564 7.032006 7.769075 19 6 0 2.980347 4.693080 11.260706 20 6 0 0.123022 6.437695 8.679477 21 6 0 -0.115293 6.360967 10.059316 22 6 0 0.815500 5.787416 10.908880 23 6 0 2.015233 5.282822 10.387685 24 6 0 2.268805 5.360822 9.012039 25 6 0 1.328255 5.933730 8.171150 26 6 0 0.068230 9.646932 2.734246 27 6 0 1.184632 9.290383 1.977399 28 6 0 1.298763 9.721228 0.664964 29 6 0 0.334477 10.506833 0.054046 30 6 0 -0.784013 10.869551 0.796810 31 6 0 -0.896215 10.438663 2.108273 32 1 0 3.999169 11.859936 6.084402 33 1 0 0.817759 12.603256 3.506377 34 1 0 0.899806 7.981509 5.328993 35 1 0 -2.211585 8.976524 4.141968 36 1 0 -2.733937 7.069877 8.956917 37 1 0 -1.029186 6.767795 10.479548 38 1 0 0.623817 5.734997 11.975142 39 1 0 3.197294 4.970236 8.609490 40 1 0 1.519201 5.987895 7.105238 41 1 0 1.957975 8.676789 2.422366 42 1 0 0.457827 10.824860 -0.975039 43 1 0 -1.571160 11.482237 0.371405 44 1 0 -0.941226 11.084637 4.838239 45 1 0 -0.252104 10.109411 6.148101 46 1 0 -0.484094 6.498946 3.637832 47 1 0 -2.259492 6.516009 3.635502 48 1 0 -1.365093 7.426628 2.407471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915336 0.000000 3 F 8.709991 5.418599 0.000000 4 O 4.634949 4.241066 4.792274 0.000000 5 N 5.440891 3.880617 5.595578 2.843478 0.000000 6 N 5.929247 5.180979 6.188528 3.081963 1.348521 7 N 7.626380 5.322576 5.638324 4.493413 2.190255 8 N 2.553722 5.260786 7.402757 2.758475 4.374063 9 N 9.342941 12.683770 13.138453 9.005796 10.160603 10 C 7.209989 5.840119 6.162442 4.059581 2.080917 11 C 6.591086 4.015321 5.244031 3.806213 1.344608 12 C 4.083930 3.010223 5.825086 2.419682 1.444698 13 C 4.031230 2.882200 4.878761 1.402409 2.494904 14 C 2.845409 3.002756 5.874930 2.437361 3.842788 15 C 3.712590 3.806500 5.595228 2.956776 5.049505 16 C 1.734742 4.224649 7.157745 2.930845 4.261701 17 C 1.713112 6.333093 9.520162 4.973997 5.918813 18 C 2.540691 6.346374 8.771078 4.069491 5.336430 19 C 8.183347 11.567856 12.239156 7.971769 9.161651 20 C 3.979760 7.629672 9.468515 4.746028 6.046868 21 C 4.695406 8.721506 10.825985 6.070214 7.045345 22 C 6.069390 9.946139 11.621585 6.956287 7.953944 23 C 6.759370 10.210715 11.200747 6.758577 7.995009 24 C 6.292597 9.301498 9.895115 5.600508 7.130553 25 C 4.977809 7.982447 8.958206 4.462479 6.107409 26 C 5.260610 2.372588 3.623905 2.357202 3.010985 27 C 6.418354 3.621794 2.346561 2.647771 3.654960 28 C 7.588040 4.075699 1.342902 4.032862 4.671312 29 C 7.834917 3.615026 2.350758 4.945472 5.144025 30 C 6.921811 2.342288 3.607605 4.795736 4.706071 31 C 5.601524 1.352775 4.066061 3.684373 3.676248 32 H 7.996728 6.915256 6.805644 4.783524 3.123008 33 H 6.773504 3.408152 5.051771 4.296242 2.134983 34 H 4.098496 4.775618 5.736741 0.977194 3.237378 35 H 2.843264 2.285794 6.224876 3.355214 4.111643 36 H 2.447840 7.243658 10.599970 6.037771 6.842585 37 H 4.419283 8.733926 11.357567 6.574313 7.300234 38 H 6.766165 10.809388 12.671116 7.978625 8.805099 39 H 7.118209 9.740313 9.732068 5.787280 7.454965 40 H 4.921871 7.361129 7.946760 3.611213 5.605486 41 H 6.555473 4.510834 2.588861 2.248961 3.770917 42 H 8.868623 4.502816 2.595312 5.989792 6.112989 43 H 7.363305 2.554623 4.507585 5.765149 5.436261 44 H 4.147576 2.310547 6.148612 3.359229 2.072242 45 H 3.493728 3.840072 6.765689 2.719883 2.043212 46 H 4.204658 4.648898 5.471689 2.621506 5.175830 47 H 3.462390 4.386872 6.570146 3.939619 5.954462 48 H 4.608767 3.468541 4.877591 3.357388 5.253594 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440183 6.428816 0.000000 9 N 9.174260 11.262284 7.627446 0.000000 10 C 1.320809 1.357194 5.733667 9.949205 0.000000 11 C 2.201495 1.321381 5.661933 11.333786 2.085490 12 C 2.431348 3.599745 3.369468 10.035798 3.469843 13 C 3.294086 4.408518 2.965734 10.002544 4.286385 14 C 4.605990 5.890922 2.475701 10.044538 5.723474 15 C 5.733877 6.924710 3.169298 10.357396 6.776249 16 C 4.709283 6.425941 1.304314 8.888202 5.980346 17 C 6.026520 8.034775 2.305407 7.756078 7.342360 18 C 5.239021 7.363617 1.377528 6.858528 6.544677 19 C 8.241440 10.387308 6.482331 1.162446 9.101337 20 C 5.627260 7.864334 2.461129 5.389824 6.850450 21 C 6.544108 8.796175 3.730670 4.829842 7.723901 22 C 7.267386 9.518104 4.875010 3.508293 8.339649 23 C 7.187664 9.398123 5.085758 2.591224 8.166513 24 C 6.361044 8.529320 4.248287 3.509031 7.341273 25 C 5.528280 7.723580 2.867695 4.831146 6.642072 26 C 4.020017 4.364057 4.421999 11.336519 4.649149 27 C 4.392767 4.472608 5.178353 11.502838 4.771727 28 C 5.477263 5.047338 6.527624 12.816198 5.617915 29 C 6.168902 5.503037 7.202507 13.906864 6.291081 30 C 5.910151 5.410824 6.683827 13.779411 6.198080 31 C 4.904460 4.860937 5.358889 12.560461 5.426627 32 H 2.100158 2.150233 6.354072 9.653258 1.081882 33 H 3.230263 2.148813 6.155126 12.277523 3.145609 34 H 3.250674 5.033345 1.907762 8.156662 4.390475 35 H 5.082870 6.124306 3.320605 10.941210 6.138525 36 H 6.896284 8.924537 3.349373 7.712750 8.196458 37 H 6.916015 9.122404 4.071971 5.633675 8.120418 38 H 8.100625 10.332399 5.833655 3.490688 9.141695 39 H 6.617738 8.672875 4.888207 3.492411 7.477081 40 H 5.113127 7.202281 2.520608 5.645554 6.203408 41 H 4.183809 4.542653 4.921154 10.694473 4.576745 42 H 7.116285 6.228547 8.275868 14.908407 7.115937 43 H 6.706933 6.081093 7.445276 14.692651 6.967141 44 H 3.259199 3.956111 4.080555 10.965827 4.116209 45 H 2.519587 4.185871 2.760082 9.209518 3.748502 46 H 5.634095 6.957467 2.985763 9.629479 6.661360 47 H 6.633637 7.914398 3.468598 10.539658 7.737995 48 H 6.077369 6.932115 4.175962 11.318660 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521337 0.000000 13 C 3.379097 1.552352 0.000000 14 C 4.787493 2.541776 1.563911 0.000000 15 C 5.882677 3.914354 2.559820 1.532914 0.000000 16 C 5.444836 2.965546 2.519064 1.503228 2.479229 17 C 7.206677 4.782657 4.811812 3.912257 4.669376 18 C 6.668390 4.379650 4.264187 3.667534 4.343079 19 C 10.372420 8.959353 8.919445 8.913836 9.256547 20 C 7.384555 5.359469 5.276384 4.929840 5.474046 21 C 8.377933 6.405263 6.523188 6.142308 6.763313 22 C 9.257135 7.483799 7.588843 7.339877 7.878812 23 C 9.254654 7.671047 7.620562 7.537460 7.927708 24 C 8.365453 6.824765 6.588357 6.593485 6.867890 25 C 7.387997 5.626391 5.333129 5.231900 5.558184 26 C 3.299414 2.514434 1.523586 2.534720 2.994941 27 C 3.722137 3.582388 2.532632 3.619746 3.661445 28 C 4.383974 4.722564 3.806928 4.766819 4.654214 29 C 4.687407 5.081689 4.350803 5.121828 5.093478 30 C 4.352984 4.392759 3.848345 4.420309 4.634634 31 C 3.662073 3.108383 2.562022 3.123638 3.613923 32 H 3.130444 4.456586 5.211664 6.627650 7.626966 33 H 1.081165 2.856221 3.584173 4.860740 5.903627 34 H 4.393240 2.660793 1.921886 2.471312 3.063488 35 H 4.900335 2.736165 2.167517 1.093515 2.153954 36 H 8.125361 5.740531 5.871104 4.948551 5.668957 37 H 8.623984 6.561601 6.817059 6.309180 7.040487 38 H 10.096973 8.346850 8.551727 8.271205 8.857162 39 H 8.612293 7.279990 6.928624 7.069268 7.210613 40 H 6.834570 5.136154 4.614357 4.607187 4.787183 41 H 4.015248 3.823538 2.724449 3.859964 3.813355 42 H 5.519615 6.129672 5.434664 6.172687 6.057637 43 H 4.999124 5.073578 4.697647 5.095479 5.347841 44 H 2.719964 1.091226 2.188399 2.810798 4.221642 45 H 3.299898 1.091403 2.176378 2.732205 4.175414 46 H 6.066946 4.219806 2.782651 2.168288 1.092491 47 H 6.834408 4.707278 3.511177 2.170261 1.092925 48 H 5.862729 4.236945 2.827076 2.173486 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227525 1.371097 0.000000 19 C 7.735162 6.607238 5.696086 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719497 3.025829 2.501381 3.715934 1.402369 22 C 5.975372 4.403252 3.772267 2.451104 2.423350 23 C 6.322747 5.203361 4.267317 1.428777 2.798601 24 C 5.541040 4.942164 3.762422 2.451260 2.423765 25 C 4.157944 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749561 10.282101 6.756329 27 C 4.868426 7.230358 6.545455 10.513780 7.360889 28 C 6.122771 8.523086 7.898120 11.848196 8.740502 29 C 6.573659 8.983875 8.545981 12.899209 9.539427 30 C 5.869047 8.214318 7.959003 12.720547 9.088482 31 C 4.527712 6.852616 6.606890 11.480701 7.760626 32 H 6.766097 7.943251 7.057119 8.899210 7.152596 33 H 5.721528 7.617197 7.213850 11.286155 8.078228 34 H 2.424912 4.172536 3.157303 7.094198 3.769947 35 H 2.118851 4.261696 4.330303 9.796963 5.699564 36 H 3.489615 1.080623 2.215165 6.603760 2.939191 37 H 4.825989 2.737689 2.728291 4.581594 2.162592 38 H 6.863057 5.066323 4.646344 2.673806 3.406756 39 H 6.183245 5.881583 4.632050 2.674478 3.407269 40 H 3.779531 4.033442 2.685737 4.591232 2.151712 41 H 4.885285 7.126428 6.265727 9.748408 6.894348 42 H 7.638040 10.050780 9.622577 13.916727 10.609853 43 H 6.514805 8.776112 8.661949 13.615643 9.866190 44 H 3.377443 5.133849 5.001949 9.873136 6.122238 45 H 2.553694 3.920524 3.531725 8.119366 4.475498 46 H 2.763883 4.792075 4.182832 8.565729 5.078438 47 H 2.689409 4.480464 4.393006 9.429885 5.578906 48 H 3.434330 5.703751 5.399357 10.234008 6.521544 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030436 9.070773 9.022828 7.913530 6.703391 27 C 8.694174 9.600957 9.353254 8.130377 7.046296 28 C 10.076943 10.983908 10.711867 9.467195 8.407665 29 C 10.839554 11.846168 11.700399 10.510409 9.369538 30 C 10.323204 11.429808 11.446930 10.351608 9.121671 31 C 8.969757 10.100235 10.178797 9.135853 7.874082 32 H 7.935200 8.383724 8.106336 7.335101 6.827021 33 H 9.098229 10.062441 10.118058 9.212529 8.154955 34 H 5.102210 5.996357 5.841015 4.723027 3.529139 35 H 6.800779 8.069991 8.397524 7.540874 6.166309 36 H 2.928334 4.248926 5.272123 5.286902 4.290649 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873769 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396665 3.873381 3.393764 2.142666 1.084233 41 H 8.245271 9.037403 8.658442 7.383498 6.400737 42 H 11.916871 12.912447 12.737786 11.527232 10.408341 43 H 11.054528 12.213333 12.313441 11.263996 10.001427 44 H 7.089067 8.246170 8.555586 7.777336 6.541458 45 H 5.419147 6.518009 6.812551 6.091487 4.901690 46 H 6.433546 7.420469 7.299734 6.144582 4.914779 47 H 6.773996 7.930224 8.086162 7.123699 5.812321 48 H 7.826134 8.928380 8.927841 7.816207 6.534743 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408663 1.386052 0.000000 29 C 2.827329 2.429363 1.385729 0.000000 30 C 2.444335 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380253 2.723194 2.395642 1.384987 32 H 5.619005 5.602829 6.421572 7.185127 7.198495 33 H 3.146083 3.667083 4.075670 4.067818 3.593489 34 H 3.193409 3.609357 4.993892 5.875536 5.631759 35 H 2.762007 4.039574 4.996667 5.053255 4.100195 36 H 7.294860 8.306594 9.594207 10.024417 9.210161 37 H 8.335673 9.140622 10.510384 11.159349 10.518551 38 H 10.050178 10.625918 12.011066 12.843935 12.381467 39 H 8.135172 8.166952 9.449436 10.585143 10.568382 40 H 5.882129 6.108444 7.447382 8.458350 8.302507 41 H 2.146994 1.082844 2.147993 3.404959 3.868996 42 H 3.911278 3.405842 2.148205 1.084146 2.164165 43 H 3.411592 3.870120 3.379909 2.164158 1.084414 44 H 2.740946 3.990366 4.928759 4.984955 4.050201 45 H 3.459900 4.486621 5.711451 6.135106 5.431119 46 H 3.321347 3.651549 4.732824 5.438450 5.221450 47 H 4.004151 4.723182 5.635486 5.956692 5.402642 48 H 2.662883 3.187420 3.923984 4.232589 3.845204 31 32 33 34 35 31 C 0.000000 32 H 6.464860 0.000000 33 H 3.094813 4.161744 0.000000 34 H 4.431290 5.021841 4.968823 0.000000 35 H 2.829128 7.117625 4.768027 3.475606 0.000000 36 H 7.850469 8.748184 8.540562 5.215074 5.204986 37 H 9.141728 8.398307 9.278411 5.632258 6.814798 38 H 11.035854 9.143779 10.905529 7.020989 8.938994 39 H 9.430076 7.381534 9.485091 5.010777 8.078680 40 H 7.114297 6.455479 7.563519 2.741020 5.624201 41 H 3.368866 5.263973 4.229931 3.170429 4.520188 42 H 3.389600 7.965437 4.834804 6.929705 6.060187 43 H 2.135722 7.988088 4.097763 6.552743 4.572296 44 H 2.805713 5.153787 2.678449 3.641378 2.557879 45 H 4.104083 4.598013 3.787159 2.554564 3.024494 46 H 4.246265 7.404429 6.242973 2.640682 3.062152 47 H 4.424722 8.586356 6.822076 3.872566 2.512556 48 H 3.062959 7.870791 5.724501 3.738041 2.475320 36 37 38 39 40 36 H 0.000000 37 H 2.305609 0.000000 38 H 4.708089 2.456806 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763254 4.299824 4.957987 2.472732 0.000000 41 H 8.203448 8.802589 10.084129 7.318125 5.417746 42 H 11.087425 12.242489 13.915511 11.560471 9.477005 43 H 9.722756 11.166658 13.133750 11.533012 9.224024 44 H 6.024584 7.104028 9.055572 8.290692 6.096700 45 H 4.825734 5.525548 7.338742 6.660924 4.586995 46 H 5.803484 6.868659 8.445225 6.372359 4.036988 47 H 5.371157 6.958305 8.858501 7.543639 5.157179 48 H 6.700466 8.105882 9.917546 8.081726 5.697203 41 42 43 44 45 41 H 0.000000 42 H 4.290339 0.000000 43 H 4.952955 2.522270 0.000000 44 H 4.476555 5.984901 4.528522 0.000000 45 H 4.562670 7.194094 6.082333 1.772482 0.000000 46 H 3.490567 6.393694 6.056769 4.762196 4.403490 47 H 4.891595 6.870743 5.982604 4.904769 4.822374 48 H 3.550480 5.129561 4.542685 4.412406 4.735861 46 47 48 46 H 0.000000 47 H 1.775482 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303837 0.0724299 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9703827524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000009 0.000021 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 309. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000698 0.000000898 -0.000000380 2 9 0.000000022 0.000001298 0.000000097 3 9 -0.000000073 0.000000565 -0.000000009 4 8 -0.000000449 0.000000411 0.000000294 5 7 0.000001822 0.000000002 -0.000000863 6 7 -0.000000226 -0.000000131 0.000000947 7 7 0.000001289 -0.000000403 0.000000396 8 7 -0.000000855 0.000000369 0.000000069 9 7 -0.000000160 -0.000002065 -0.000000772 10 6 0.000000699 -0.000000890 0.000000245 11 6 0.000000179 0.000000338 0.000001252 12 6 -0.000000379 0.000000046 0.000001298 13 6 -0.000000780 0.000000477 -0.000000829 14 6 -0.000000645 0.000000898 0.000000104 15 6 0.000000002 0.000000412 -0.000000409 16 6 0.000001505 0.000000136 0.000000104 17 6 0.000000206 -0.000000405 0.000000428 18 6 -0.000000041 -0.000000082 -0.000000785 19 6 -0.000000671 -0.000001590 -0.000001107 20 6 -0.000000266 -0.000000804 0.000000089 21 6 -0.000000172 -0.000000622 -0.000000569 22 6 0.000000083 -0.000001338 -0.000000298 23 6 -0.000000514 -0.000001098 -0.000001001 24 6 0.000000078 -0.000001339 -0.000000343 25 6 -0.000000745 -0.000000618 -0.000000577 26 6 0.000000347 0.000000303 0.000000672 27 6 -0.000000292 0.000000695 0.000000000 28 6 -0.000000081 0.000000458 0.000000682 29 6 -0.000000406 0.000001032 0.000000536 30 6 0.000000168 0.000001276 -0.000000069 31 6 0.000000697 0.000000867 0.000000769 32 1 0.000000754 -0.000000931 0.000000288 33 1 0.000000582 0.000000049 0.000000667 34 1 0.000000064 -0.000000369 -0.000000477 35 1 0.000000031 0.000000130 0.000000536 36 1 0.000000085 0.000000136 -0.000000072 37 1 -0.000000007 -0.000000606 -0.000000325 38 1 -0.000000047 -0.000001269 -0.000000632 39 1 -0.000000652 -0.000001134 -0.000000825 40 1 -0.000000562 -0.000000380 -0.000000601 41 1 0.000000031 0.000000050 -0.000000284 42 1 -0.000000037 0.000001194 0.000000399 43 1 0.000000335 0.000001358 0.000000648 44 1 0.000001051 0.000000264 0.000000738 45 1 0.000000782 0.000000114 0.000000426 46 1 -0.000000802 0.000000402 -0.000000373 47 1 -0.000000730 0.000000898 -0.000000148 48 1 -0.000000524 0.000000994 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001467 RMS 0.000000258 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= -6.48D-10 DEPred=-6.64D-10 R= 9.76D-01 Trust test= 9.76D-01 RLast= 2.68D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00172 0.00296 0.00332 0.00427 0.00731 Eigenvalues --- 0.00917 0.00954 0.01254 0.01359 0.01635 Eigenvalues --- 0.01804 0.01895 0.02044 0.02070 0.02078 Eigenvalues --- 0.02138 0.02146 0.02180 0.02183 0.02188 Eigenvalues --- 0.02194 0.02210 0.02217 0.02218 0.02237 Eigenvalues --- 0.02244 0.02261 0.02269 0.02285 0.02419 Eigenvalues --- 0.02468 0.02497 0.03176 0.04537 0.04687 Eigenvalues --- 0.04876 0.05205 0.05472 0.05563 0.05594 Eigenvalues --- 0.05618 0.05920 0.06398 0.06629 0.07028 Eigenvalues --- 0.07359 0.08427 0.08535 0.09715 0.12719 Eigenvalues --- 0.15386 0.15573 0.15774 0.15878 0.15949 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16021 0.16033 0.16211 0.16786 0.18298 Eigenvalues --- 0.18887 0.19558 0.20824 0.21971 0.22064 Eigenvalues --- 0.22423 0.22887 0.23272 0.23379 0.23926 Eigenvalues --- 0.24211 0.24594 0.24731 0.24979 0.24989 Eigenvalues --- 0.25033 0.25155 0.25765 0.25874 0.27040 Eigenvalues --- 0.27723 0.28989 0.29616 0.29858 0.30839 Eigenvalues --- 0.31889 0.33651 0.34457 0.34509 0.34561 Eigenvalues --- 0.34615 0.34622 0.34706 0.34807 0.35329 Eigenvalues --- 0.35419 0.35455 0.35486 0.35492 0.35509 Eigenvalues --- 0.35667 0.35850 0.35972 0.36358 0.36541 Eigenvalues --- 0.40248 0.40409 0.41017 0.41767 0.42427 Eigenvalues --- 0.43027 0.44172 0.45483 0.45787 0.46739 Eigenvalues --- 0.46922 0.46965 0.47388 0.47732 0.47829 Eigenvalues --- 0.48055 0.48261 0.50244 0.51706 0.52246 Eigenvalues --- 0.52440 0.54316 0.54568 0.56733 0.59539 Eigenvalues --- 0.63162 0.68043 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.56893386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72049086D-03 Quartic linear search produced a step of -0.05841. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 -0.00000 0.00000 0.00000 3.23731 R3 2.55637 0.00000 -0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73008 0.00000 -0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 -0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 -0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 -0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 -0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 -0.00000 0.00000 0.00000 2.77563 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 -0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 -0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 -0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 -0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 -0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 -0.00000 0.00001 0.00001 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11155 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 -0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 0.00000 2.01011 A10 2.12156 -0.00000 -0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 -0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 -0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 -0.00000 0.00000 0.00000 1.89897 A17 1.85903 -0.00000 -0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 -0.00000 0.00000 0.00000 1.92923 A19 1.91256 0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89543 -0.00000 -0.00000 0.00000 0.00000 1.89544 A21 1.91721 -0.00000 0.00000 -0.00001 -0.00001 1.91720 A22 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00001 -0.00001 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92607 0.00000 0.00000 0.00001 0.00001 1.92608 A27 1.94599 0.00000 -0.00000 0.00000 0.00000 1.94599 A28 1.92713 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88483 0.00000 -0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 -0.00000 -0.00000 -0.00000 1.89076 A33 1.92385 0.00000 -0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93078 -0.00000 -0.00000 -0.00000 -0.00000 1.93078 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 -0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 -0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 -0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 -0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 -0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 -0.00000 -0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 -0.00000 0.00000 0.00000 1.98996 A46 2.08838 0.00000 -0.00000 0.00000 0.00000 2.08839 A47 2.20475 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 -0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 -0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 0.00000 2.09867 A53 2.07589 0.00000 -0.00000 0.00000 0.00000 2.07589 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 -0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 -0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 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2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 -0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 -0.00000 0.00000 0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08278 A82 2.05314 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 -0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 -0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 -0.00000 0.00000 0.00000 0.00671 D4 -3.11291 -0.00000 -0.00000 -0.00000 -0.00000 -3.11292 D5 1.27733 0.00000 -0.00000 0.00002 0.00001 1.27735 D6 -0.82758 0.00000 -0.00000 0.00001 0.00001 -0.82756 D7 -2.92674 -0.00000 -0.00000 0.00001 0.00001 -2.92673 D8 0.00253 -0.00000 -0.00000 -0.00000 -0.00001 0.00252 D9 3.11095 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.051373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964432 7.976205 6.694766 2 9 0 -1.996080 10.814606 2.800336 3 9 0 2.385679 9.362108 -0.037207 4 8 0 1.081138 8.426678 4.478198 5 7 0 1.112119 11.203155 5.091034 6 7 0 2.121039 10.930781 5.943326 7 7 0 2.693675 12.620088 4.554194 8 7 0 -0.489482 7.380942 6.490356 9 7 0 3.765189 4.212920 11.971174 10 6 0 3.042591 11.805238 5.581937 11 6 0 1.470616 12.207277 4.271773 12 6 0 -0.110441 10.433808 5.115701 13 6 0 -0.055382 9.193671 4.183590 14 6 0 -1.352727 8.342385 4.378593 15 6 0 -1.365424 7.118372 3.455848 16 6 0 -1.475695 7.893891 5.808078 17 6 0 -2.183926 7.277318 8.050172 18 6 0 -0.864564 7.032005 7.769082 19 6 0 2.980344 4.693061 11.260705 20 6 0 0.123021 6.437689 8.679483 21 6 0 -0.115304 6.360933 10.059320 22 6 0 0.815488 5.787377 10.908880 23 6 0 2.015232 5.282807 10.387686 24 6 0 2.268815 5.360835 9.012043 25 6 0 1.328265 5.933748 8.171157 26 6 0 0.068227 9.646937 2.734251 27 6 0 1.184632 9.290380 1.977412 28 6 0 1.298772 9.721218 0.664975 29 6 0 0.334494 10.506825 0.054048 30 6 0 -0.783998 10.869553 0.796804 31 6 0 -0.896209 10.438672 2.108269 32 1 0 3.999176 11.859963 6.084352 33 1 0 0.817737 12.603251 3.506351 34 1 0 0.899801 7.981509 5.328991 35 1 0 -2.211596 8.976524 4.141981 36 1 0 -2.733937 7.069873 8.956924 37 1 0 -1.029206 6.767742 10.479551 38 1 0 0.623798 5.734937 11.975140 39 1 0 3.197313 4.970269 8.609495 40 1 0 1.519219 5.987937 7.105248 41 1 0 1.957969 8.676782 2.422383 42 1 0 0.457851 10.824847 -0.975037 43 1 0 -1.571138 11.482242 0.371392 44 1 0 -0.941232 11.084643 4.838263 45 1 0 -0.252081 10.109419 6.148111 46 1 0 -0.484105 6.498945 3.637844 47 1 0 -2.259503 6.516017 3.635513 48 1 0 -1.365099 7.426631 2.407481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915365 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634947 4.241072 4.792259 0.000000 5 N 5.440904 3.880615 5.595557 2.843476 0.000000 6 N 5.929267 5.180980 6.188500 3.081968 1.348521 7 N 7.626393 5.322555 5.638285 4.493411 2.190255 8 N 2.553722 5.260811 7.402746 2.758476 4.374076 9 N 9.342943 12.683798 13.138432 9.005807 10.160634 10 C 7.210008 5.840109 6.162402 4.059583 2.080916 11 C 6.591094 4.015301 5.244009 3.806210 1.344608 12 C 4.083935 3.010242 5.825085 2.419678 1.444699 13 C 4.031228 2.882209 4.878758 1.402409 2.494902 14 C 2.845407 3.002778 5.874930 2.437360 3.842791 15 C 3.712586 3.806516 5.595226 2.956777 5.049506 16 C 1.734742 4.224676 7.157739 2.930842 4.261709 17 C 1.713113 6.333124 9.520154 4.973999 5.918834 18 C 2.540691 6.346403 8.771066 4.069494 5.336451 19 C 8.183348 11.567884 12.239135 7.971780 9.161682 20 C 3.979761 7.629703 9.468502 4.746036 6.046896 21 C 4.695407 8.721546 10.825979 6.070230 7.045391 22 C 6.069392 9.946177 11.621576 6.956303 7.953991 23 C 6.759371 10.210744 11.200729 6.758587 7.995039 24 C 6.292599 9.301519 9.895088 5.600510 7.130565 25 C 4.977811 7.982466 8.958181 4.462479 6.107416 26 C 5.260613 2.372590 3.623905 2.357196 3.010972 27 C 6.418350 3.621795 2.346561 2.647759 3.654943 28 C 7.588041 4.075699 1.342902 4.032849 4.671293 29 C 7.834928 3.615025 2.350759 4.945462 5.144007 30 C 6.921829 2.342287 3.607605 4.795731 4.706056 31 C 5.601540 1.352775 4.066060 3.684371 3.676235 32 H 7.996750 6.915246 6.805596 4.783526 3.123007 33 H 6.773504 3.408119 5.051757 4.296234 2.134983 34 H 4.098496 4.775632 5.736720 0.977193 3.237391 35 H 2.843257 2.285827 6.224887 3.355215 4.111650 36 H 2.447840 7.243689 10.599962 6.037773 6.842607 37 H 4.419284 8.733973 11.357568 6.574332 7.300292 38 H 6.766167 10.809431 12.671111 7.978644 8.805156 39 H 7.118211 9.740325 9.732032 5.787276 7.454962 40 H 4.921873 7.361136 7.946726 3.611200 5.605469 41 H 6.555464 4.510836 2.588858 2.248947 3.770905 42 H 8.868635 4.502814 2.595313 5.989782 6.112970 43 H 7.363330 2.554620 4.507585 5.765145 5.436247 44 H 4.147569 2.310577 6.148631 3.359227 2.072243 45 H 3.493749 3.840106 6.765679 2.719871 2.043211 46 H 4.204651 4.648915 5.471687 2.621514 5.175836 47 H 3.462385 4.386886 6.570145 3.939622 5.954463 48 H 4.608765 3.468551 4.877592 3.357386 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428830 0.000000 9 N 9.174303 11.262335 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949261 0.000000 11 C 2.201495 1.321381 5.661943 11.333825 2.085490 12 C 2.431347 3.599747 3.369472 10.035809 3.469843 13 C 3.294090 4.408514 2.965737 10.002555 4.286385 14 C 4.605999 5.890920 2.475703 10.044542 5.723479 15 C 5.733885 6.924704 3.169300 10.357395 6.776251 16 C 4.709298 6.425948 1.304314 8.888204 5.980359 17 C 6.026551 8.034801 2.305407 7.756079 7.342392 18 C 5.239053 7.363643 1.377528 6.858529 6.544710 19 C 8.241485 10.387358 6.482332 1.162447 9.101392 20 C 5.627301 7.864371 2.461131 5.389824 6.850494 21 C 6.544169 8.796237 3.730674 4.829842 7.723970 22 C 7.267448 9.518169 4.875013 3.508292 8.339722 23 C 7.187708 9.398170 5.085759 2.591224 8.166566 24 C 6.361066 8.529342 4.248287 3.509031 7.341300 25 C 5.528297 7.723594 2.867694 4.831146 6.642092 26 C 4.020006 4.364034 4.422002 11.336526 4.649131 27 C 4.392750 4.472580 5.178347 11.502832 4.771701 28 C 5.477239 5.047299 6.527619 12.816189 5.617879 29 C 6.168879 5.502993 7.202510 13.906862 6.291043 30 C 5.910133 5.410782 6.683838 13.779420 6.198047 31 C 4.904449 4.860905 5.358902 12.560474 5.426603 32 H 2.100158 2.150233 6.354095 9.653326 1.081882 33 H 3.230263 2.148814 6.155129 12.277555 3.145609 34 H 3.250698 5.033359 1.907763 8.156673 4.390494 35 H 5.082882 6.124309 3.320605 10.941213 6.138533 36 H 6.896317 8.924566 3.349373 7.712751 8.196493 37 H 6.916088 9.122480 4.071976 5.633674 8.120500 38 H 8.100698 10.332479 5.833659 3.490686 9.141781 39 H 6.617744 8.672879 4.888205 3.492413 7.477088 40 H 5.113117 7.202267 2.520602 5.645556 6.203397 41 H 4.183795 4.542636 4.921141 10.694462 4.576727 42 H 7.116260 6.228499 8.275870 14.908402 7.115895 43 H 6.706916 6.081049 7.445291 14.692664 6.967109 44 H 3.259194 3.956114 4.080550 10.965829 4.116207 45 H 2.519578 4.185870 2.760086 9.209518 3.748496 46 H 5.634110 6.957469 2.985762 9.629475 6.661369 47 H 6.633648 7.914393 3.468602 10.539659 7.737999 48 H 6.077370 6.932101 4.175962 11.318658 6.976898 11 12 13 14 15 11 C 0.000000 12 C 2.521338 0.000000 13 C 3.379092 1.552353 0.000000 14 C 4.787490 2.541781 1.563911 0.000000 15 C 5.882671 3.914360 2.559822 1.532915 0.000000 16 C 5.444840 2.965549 2.519063 1.503228 2.479229 17 C 7.206696 4.782665 4.811815 3.912256 4.669371 18 C 6.668409 4.379657 4.264191 3.667535 4.343076 19 C 10.372458 8.959364 8.919455 8.913839 9.256546 20 C 7.384583 5.359479 5.276393 4.929843 5.474045 21 C 8.377981 6.405287 6.523204 6.142314 6.763309 22 C 9.257186 7.483822 7.588859 7.339882 7.878808 23 C 9.254690 7.671058 7.620571 7.537464 7.927706 24 C 8.365467 6.824763 6.588360 6.593486 6.867892 25 C 7.388006 5.626387 5.333129 5.231901 5.558186 26 C 3.299395 2.514437 1.523586 2.534724 2.994946 27 C 3.722119 3.582388 2.532630 3.619745 3.661445 28 C 4.383949 4.722566 3.806927 4.766822 4.654216 29 C 4.687378 5.081695 4.350804 5.121836 5.093484 30 C 4.352953 4.392770 3.848348 4.420322 4.634645 31 C 3.662045 3.108392 2.562026 3.123652 3.613935 32 H 3.130444 4.456585 5.211664 6.627656 7.626969 33 H 1.081165 2.856222 3.584163 4.860730 5.903613 34 H 4.393251 2.660799 1.921888 2.471309 3.063481 35 H 4.900336 2.736176 2.167519 1.093514 2.153953 36 H 8.125382 5.740539 5.871106 4.948549 5.668952 37 H 8.624045 6.561635 6.817080 6.309187 7.040482 38 H 10.097036 8.346879 8.551746 8.271212 8.857157 39 H 8.612293 7.279979 6.928621 7.069268 7.210617 40 H 6.834554 5.136133 4.614346 4.607184 4.787189 41 H 4.015240 3.823535 2.724447 3.859959 3.813350 42 H 5.519585 6.129679 5.434665 6.172696 6.057643 43 H 4.999092 5.073590 4.697651 5.095495 5.347855 44 H 2.719969 1.091225 2.188401 2.810801 4.221648 45 H 3.299900 1.091403 2.176379 2.732219 4.175426 46 H 6.066948 4.219814 2.782659 2.168291 1.092491 47 H 6.834402 4.707282 3.511177 2.170260 1.092925 48 H 5.862716 4.236949 2.827075 2.173486 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227525 1.371097 0.000000 19 C 7.735163 6.607238 5.696087 0.000000 20 C 3.594633 2.534367 1.468798 4.227378 0.000000 21 C 4.719500 3.025828 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451104 2.423350 23 C 6.322748 5.203362 4.267318 1.428777 2.798601 24 C 5.541040 4.942166 3.762423 2.451260 2.423766 25 C 4.157943 3.762353 2.485222 3.716716 1.401771 26 C 3.860736 6.240697 5.749565 10.282107 6.756335 27 C 4.868421 7.230354 6.545449 10.513775 7.360885 28 C 6.122769 8.523084 7.898116 11.848187 8.740497 29 C 6.573665 8.983883 8.545986 12.899207 9.539430 30 C 5.869061 8.214335 7.959016 12.720556 9.088495 31 C 4.527726 6.852633 6.606905 11.480714 7.760641 32 H 6.766111 7.943288 7.057157 8.899277 7.152646 33 H 5.721525 7.617207 7.213862 11.286185 8.078248 34 H 2.424909 4.172540 3.157307 7.094208 3.769956 35 H 2.118849 4.261692 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215166 6.603761 2.939191 37 H 4.825994 2.737686 2.728293 4.581593 2.162592 38 H 6.863061 5.066322 4.646345 2.673805 3.406756 39 H 6.183244 5.881586 4.632050 2.674479 3.407270 40 H 3.779527 4.033444 2.685735 4.591232 2.151711 41 H 4.885274 7.126416 6.265715 9.748396 6.894337 42 H 7.638047 10.050789 9.622581 13.916722 10.609856 43 H 6.514824 8.776136 8.661967 13.615657 9.866209 44 H 3.377438 5.133845 5.001945 9.873137 6.122238 45 H 2.553707 3.920543 3.531736 8.119367 4.475505 46 H 2.763881 4.792066 4.182825 8.565725 5.078433 47 H 2.689411 4.480459 4.393005 9.429885 5.578906 48 H 3.434330 5.703747 5.399355 10.234005 6.521543 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030451 9.070786 9.022834 7.913528 6.703388 27 C 8.694178 9.600960 9.353248 8.130364 7.046282 28 C 10.076946 10.983909 10.711859 9.467178 8.407649 29 C 10.839566 11.846178 11.700399 10.510399 9.369529 30 C 10.323226 11.429827 11.446940 10.351608 9.121673 31 C 8.969781 10.100258 10.178811 9.135858 7.874087 32 H 7.935278 8.383808 8.106399 7.335134 6.827046 33 H 9.098269 10.062484 10.118086 9.212538 8.154957 34 H 5.102227 5.996373 5.841025 4.723029 3.529138 35 H 6.800783 8.069995 8.397526 7.540875 6.166308 36 H 2.928329 4.248924 5.272124 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158824 3.409688 3.873768 39 H 3.874193 3.409975 2.157999 1.084756 2.147969 40 H 3.396664 3.873381 3.393764 2.142666 1.084233 41 H 8.245267 9.037398 8.658430 7.383479 6.400717 42 H 11.916882 12.912456 12.737784 11.527220 10.408331 43 H 11.054556 12.213359 12.313456 11.264001 10.001433 44 H 7.089078 8.246180 8.555588 7.777327 6.541446 45 H 5.419170 6.518027 6.812554 6.091475 4.901677 46 H 6.433538 7.420461 7.299729 6.144581 4.914780 47 H 6.773990 7.930218 8.086162 7.123706 5.812330 48 H 7.826131 8.928376 8.927838 7.816206 6.534743 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723194 2.395641 1.384988 32 H 5.618987 5.602800 6.421530 7.185084 7.198460 33 H 3.146060 3.667067 4.075650 4.067790 3.593453 34 H 3.193406 3.609342 4.993877 5.875527 5.631758 35 H 2.762020 4.039583 4.996682 5.053275 4.100221 36 H 7.294864 8.306589 9.594206 10.024426 9.210179 37 H 8.335694 9.140631 10.510395 11.159369 10.518582 38 H 10.050195 10.625924 12.011072 12.843949 12.381493 39 H 8.135164 8.166931 9.449411 10.585124 10.568374 40 H 5.882115 6.108419 7.447355 8.458330 8.302497 41 H 2.146995 1.082844 2.147992 3.404958 3.868996 42 H 3.911278 3.405841 2.148205 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740962 3.990382 4.928781 4.984983 4.050232 45 H 3.459903 4.486614 5.711447 6.135112 5.431135 46 H 3.321356 3.651551 4.732826 5.438456 5.221461 47 H 4.004155 4.723182 5.635488 5.956698 5.402653 48 H 2.662886 3.187420 3.923986 4.232595 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464835 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021862 4.968827 0.000000 35 H 2.829153 7.117634 4.768022 3.475606 0.000000 36 H 7.850486 8.748225 8.540574 5.215078 5.204981 37 H 9.141760 8.398399 9.278463 5.632279 6.814803 38 H 11.035881 9.143878 10.905582 7.021008 8.938999 39 H 9.430074 7.381546 9.485087 5.010772 8.078678 40 H 7.114291 6.455471 7.563499 2.741003 5.624196 41 H 3.368866 5.263951 4.229926 3.170409 4.520192 42 H 3.389600 7.965389 4.834778 6.929694 6.060209 43 H 2.135722 7.988052 4.097725 6.552744 4.572325 44 H 2.805739 5.153784 2.678457 3.641381 2.557889 45 H 4.104100 4.598005 3.787163 2.554563 3.024518 46 H 4.246278 7.404439 6.242966 2.640676 3.062152 47 H 4.424733 8.586363 6.822060 3.872562 2.512548 48 H 3.062969 7.870785 5.724481 3.738032 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305598 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301490 4.958980 4.305260 0.000000 40 H 4.763258 4.299824 4.957986 2.472732 0.000000 41 H 8.203437 8.802591 10.084128 7.318099 5.417714 42 H 11.087434 12.242509 13.915524 11.560449 9.476984 43 H 9.722781 11.166695 13.133781 11.533007 9.224018 44 H 6.024578 7.104048 9.055588 8.290676 6.096676 45 H 4.825752 5.525585 7.338768 6.660900 4.586963 46 H 5.803474 6.868649 8.445215 6.372362 4.036995 47 H 5.371151 6.958294 8.858492 7.543651 5.157196 48 H 6.700462 8.105878 9.917541 8.081725 5.697205 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984930 4.528554 0.000000 45 H 4.562655 7.194101 6.082355 1.772482 0.000000 46 H 3.490565 6.393699 6.056781 4.762205 4.403498 47 H 4.891590 6.870750 5.982618 4.904772 4.822388 48 H 3.550476 5.129567 4.542697 4.412416 4.735871 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771224 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303838 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694217956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000016 -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2278 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2069 700. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000355 0.000000518 0.000000102 2 9 0.000000693 0.000000831 0.000000841 3 9 -0.000000071 0.000000550 -0.000000131 4 8 0.000000117 -0.000000278 0.000000058 5 7 0.000000740 0.000000450 0.000000149 6 7 0.000000572 -0.000000420 0.000000392 7 7 0.000000799 -0.000000060 0.000000656 8 7 -0.000000761 -0.000000013 -0.000000307 9 7 -0.000000549 -0.000001961 -0.000001112 10 6 0.000000702 -0.000000938 0.000000461 11 6 0.000000617 -0.000000447 0.000000749 12 6 0.000000091 -0.000000294 0.000000317 13 6 -0.000000066 0.000000635 -0.000000347 14 6 0.000000108 0.000000682 -0.000000023 15 6 -0.000000185 0.000000722 -0.000000137 16 6 0.000000865 0.000000246 0.000000303 17 6 0.000000066 0.000000034 -0.000000060 18 6 -0.000000055 -0.000000150 -0.000000113 19 6 -0.000000209 -0.000001637 -0.000000741 20 6 -0.000000138 -0.000000532 -0.000000221 21 6 -0.000000151 -0.000000728 -0.000000779 22 6 0.000000241 -0.000001257 -0.000000668 23 6 -0.000000630 -0.000001158 -0.000000794 24 6 -0.000000453 -0.000001135 -0.000000511 25 6 -0.000000617 -0.000000623 -0.000000423 26 6 -0.000000469 0.000000631 0.000000236 27 6 0.000000087 0.000000513 -0.000000157 28 6 -0.000000332 0.000000596 0.000000567 29 6 0.000000076 0.000001135 0.000000194 30 6 0.000000265 0.000001104 0.000000300 31 6 -0.000000110 0.000000695 0.000000848 32 1 0.000000803 -0.000000831 0.000000332 33 1 0.000000741 0.000000243 0.000000705 34 1 -0.000000315 -0.000000223 0.000000248 35 1 -0.000000039 0.000000880 0.000000189 36 1 0.000000013 0.000000028 0.000000013 37 1 -0.000000029 -0.000000580 -0.000000254 38 1 -0.000000036 -0.000001265 -0.000000592 39 1 -0.000000636 -0.000001198 -0.000000789 40 1 -0.000000526 -0.000000548 -0.000000616 41 1 -0.000000239 0.000000278 -0.000000249 42 1 0.000000005 0.000001156 0.000000410 43 1 0.000000250 0.000001346 0.000000697 44 1 0.000000431 0.000000583 0.000000386 45 1 0.000000551 -0.000000015 0.000000389 46 1 -0.000000676 0.000000550 -0.000000350 47 1 -0.000000723 0.000000853 -0.000000157 48 1 -0.000000463 0.000001033 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001138 RMS 0.000000180 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 22 23 DE= -5.73D-11 DEPred=-7.05D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 8.95D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00188 0.00284 0.00331 0.00468 0.00758 Eigenvalues --- 0.00844 0.00961 0.01191 0.01342 0.01632 Eigenvalues --- 0.01805 0.01896 0.02044 0.02073 0.02079 Eigenvalues --- 0.02138 0.02148 0.02176 0.02184 0.02187 Eigenvalues --- 0.02193 0.02210 0.02217 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02293 0.02431 Eigenvalues --- 0.02484 0.02501 0.03228 0.04560 0.04686 Eigenvalues --- 0.04942 0.05161 0.05466 0.05549 0.05622 Eigenvalues --- 0.05787 0.05945 0.06626 0.06861 0.07356 Eigenvalues --- 0.07511 0.08543 0.08597 0.09729 0.12706 Eigenvalues --- 0.15058 0.15556 0.15709 0.15825 0.15950 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16037 0.16159 0.16793 0.18104 Eigenvalues --- 0.19087 0.19469 0.20491 0.21971 0.22199 Eigenvalues --- 0.22325 0.22909 0.23288 0.23414 0.23918 Eigenvalues --- 0.24424 0.24564 0.24825 0.24990 0.24993 Eigenvalues --- 0.25102 0.25209 0.25761 0.26013 0.27112 Eigenvalues --- 0.27706 0.29373 0.29769 0.30538 0.31491 Eigenvalues --- 0.32979 0.33621 0.34468 0.34511 0.34564 Eigenvalues --- 0.34643 0.34710 0.34805 0.35294 0.35350 Eigenvalues --- 0.35419 0.35458 0.35485 0.35499 0.35595 Eigenvalues --- 0.35841 0.35870 0.35972 0.36427 0.36548 Eigenvalues --- 0.40240 0.40483 0.41036 0.41775 0.42435 Eigenvalues --- 0.43016 0.44395 0.45491 0.46172 0.46766 Eigenvalues --- 0.46923 0.46967 0.47546 0.47658 0.48053 Eigenvalues --- 0.48095 0.48903 0.50566 0.51756 0.52388 Eigenvalues --- 0.52563 0.54312 0.54496 0.56736 0.59585 Eigenvalues --- 0.63344 0.68166 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.54088761D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87686953D-03 Quartic linear search produced a step of -0.20569. Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 -0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 -0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 -0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 -0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 -0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 -0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 -0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77563 -0.00000 -0.00000 0.00000 -0.00000 2.77563 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 1.85632 A3 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 -0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 -0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 -0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 -0.00000 0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 -0.00000 0.00000 -0.00000 1.91256 A20 1.89544 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.935144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976224 6.694769 2 9 0 -1.996077 10.814599 2.800343 3 9 0 2.385679 9.362121 -0.037215 4 8 0 1.081146 8.426676 4.478198 5 7 0 1.112114 11.203162 5.091028 6 7 0 2.121038 10.930798 5.943319 7 7 0 2.693653 12.620115 4.554191 8 7 0 -0.489476 7.380933 6.490355 9 7 0 3.765170 4.212890 11.971180 10 6 0 3.042580 11.805267 5.581931 11 6 0 1.470599 12.207290 4.271769 12 6 0 -0.110439 10.433804 5.115699 13 6 0 -0.055375 9.193668 4.183587 14 6 0 -1.352716 8.342378 4.378591 15 6 0 -1.365410 7.118362 3.455848 16 6 0 -1.475684 7.893889 5.808077 17 6 0 -2.183916 7.277337 8.050177 18 6 0 -0.864558 7.032008 7.769084 19 6 0 2.980331 4.693038 11.260710 20 6 0 0.123023 6.437686 8.679487 21 6 0 -0.115295 6.360951 10.059325 22 6 0 0.815493 5.787389 10.908887 23 6 0 2.015224 5.282791 10.387690 24 6 0 2.268799 5.360798 9.012045 25 6 0 1.328253 5.933718 8.171158 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184636 9.290383 1.977406 28 6 0 1.298772 9.721225 0.664970 29 6 0 0.334489 10.506831 0.054047 30 6 0 -0.784001 10.869553 0.796806 31 6 0 -0.896208 10.438668 2.108271 32 1 0 3.999164 11.860002 6.084345 33 1 0 0.817714 12.603258 3.506349 34 1 0 0.899807 7.981505 5.328988 35 1 0 -2.211587 8.976513 4.141976 36 1 0 -2.733927 7.069904 8.956932 37 1 0 -1.029187 6.767782 10.479557 38 1 0 0.623809 5.734966 11.975148 39 1 0 3.197287 4.970210 8.609495 40 1 0 1.519201 5.987892 7.105248 41 1 0 1.957977 8.676786 2.422372 42 1 0 0.457844 10.824856 -0.975038 43 1 0 -1.571145 11.482241 0.371398 44 1 0 -0.941237 11.084632 4.838265 45 1 0 -0.252070 10.109413 6.148110 46 1 0 -0.484095 6.498932 3.637853 47 1 0 -2.259492 6.516012 3.635507 48 1 0 -1.365075 7.426620 2.407481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418598 0.000000 4 O 4.634942 4.241070 4.792267 0.000000 5 N 5.440886 3.880602 5.595559 2.843482 0.000000 6 N 5.929255 5.180968 6.188503 3.081976 1.348521 7 N 7.626374 5.322540 5.638295 4.493426 2.190254 8 N 2.553722 5.260808 7.402756 2.758480 4.374087 9 N 9.342942 12.683800 13.138460 9.005818 10.160665 10 C 7.209994 5.840095 6.162409 4.059596 2.080916 11 C 6.591072 4.015286 5.244016 3.806221 1.344607 12 C 4.083915 3.010234 5.825086 2.419678 1.444700 13 C 4.031220 2.882205 4.878759 1.402409 2.494904 14 C 2.845406 3.002774 5.874931 2.437358 3.842791 15 C 3.712595 3.806519 5.595231 2.956776 5.049508 16 C 1.734743 4.224668 7.157742 2.930840 4.261707 17 C 1.713113 6.333108 9.520159 4.973997 5.918824 18 C 2.540691 6.346394 8.771076 4.069496 5.336454 19 C 8.183348 11.567885 12.239161 7.971790 9.161710 20 C 3.979761 7.629697 9.468517 4.746041 6.046908 21 C 4.695408 8.721533 10.825988 6.070228 7.045389 22 C 6.069392 9.946167 11.621589 6.956304 7.953996 23 C 6.759371 10.210743 11.200751 6.758596 7.995063 24 C 6.292598 9.301524 9.895118 5.600526 7.130604 25 C 4.977810 7.982470 8.958208 4.462495 6.107451 26 C 5.260605 2.372589 3.623905 2.357199 3.010971 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588037 4.075698 1.342902 4.032856 4.671292 29 C 7.834919 3.615025 2.350759 4.945468 5.144002 30 C 6.921816 2.342287 3.607605 4.795734 4.706049 31 C 5.601526 1.352775 4.066060 3.684372 3.676228 32 H 7.996739 6.915233 6.805604 4.783540 3.123007 33 H 6.773477 3.408103 5.051765 4.296245 2.134982 34 H 4.098491 4.775627 5.736728 0.977192 3.237403 35 H 2.843253 2.285822 6.224884 3.355214 4.111649 36 H 2.447841 7.243670 10.599967 6.037770 6.842592 37 H 4.419284 8.733952 11.357570 6.574324 7.300274 38 H 6.766167 10.809418 12.671121 7.978641 8.805153 39 H 7.118210 9.740337 9.732070 5.787299 7.455015 40 H 4.921870 7.361146 7.946759 3.611225 5.605518 41 H 6.555466 4.510836 2.588857 2.248957 3.770913 42 H 8.868626 4.502814 2.595314 5.989788 6.112966 43 H 7.363314 2.554621 4.507585 5.765148 5.436237 44 H 4.147538 2.310570 6.148635 3.359227 2.072243 45 H 3.493732 3.840103 6.765679 2.719866 2.043210 46 H 4.204656 4.648923 5.471707 2.621518 5.175846 47 H 3.462402 4.386882 6.570147 3.939624 5.954465 48 H 4.608775 3.468560 4.877587 3.357377 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440222 6.428846 0.000000 9 N 9.174344 11.262385 7.627448 0.000000 10 C 1.320809 1.357195 5.733706 9.949313 0.000000 11 C 2.201495 1.321381 5.661955 11.333862 2.085490 12 C 2.431347 3.599747 3.369476 10.035823 3.469843 13 C 3.294093 4.408519 2.965743 10.002566 4.286390 14 C 4.606003 5.890923 2.475704 10.044543 5.723482 15 C 5.733890 6.924711 3.169296 10.357389 6.776258 16 C 4.709301 6.425948 1.304314 8.888203 5.980362 17 C 6.026546 8.034791 2.305407 7.756078 7.342387 18 C 5.239062 7.363650 1.377528 6.858529 6.544721 19 C 8.241522 10.387403 6.482332 1.162447 9.101440 20 C 5.627320 7.864390 2.461131 5.389824 6.850517 21 C 6.544173 8.796239 3.730673 4.829841 7.723976 22 C 7.267459 9.518181 4.875012 3.508292 8.339737 23 C 7.187741 9.398208 5.085759 2.591224 8.166607 24 C 6.361117 8.529399 4.248288 3.509031 7.341362 25 C 5.528344 7.723644 2.867694 4.831147 6.642145 26 C 4.020006 4.364037 4.422006 11.336539 4.649133 27 C 4.392753 4.472591 5.178355 11.502853 4.771708 28 C 5.477240 5.047305 6.527627 12.816211 5.617882 29 C 6.168876 5.502991 7.202515 13.906881 6.291041 30 C 5.910127 5.410775 6.683840 13.779433 6.198040 31 C 4.904443 4.860899 5.358903 12.560484 5.426597 32 H 2.100158 2.150233 6.354116 9.653389 1.081882 33 H 3.230263 2.148815 6.155137 12.277587 3.145609 34 H 3.250714 5.033378 1.907765 8.156683 4.390514 35 H 5.082884 6.124307 3.320607 10.941215 6.138533 36 H 6.896307 8.924550 3.349373 7.712748 8.196482 37 H 6.916074 9.122461 4.071974 5.633674 8.120485 38 H 8.100699 10.332480 5.833658 3.490685 9.141785 39 H 6.617811 8.672957 4.888206 3.492413 7.477171 40 H 5.113180 7.202333 2.520603 5.645557 6.203469 41 H 4.183805 4.542654 4.921153 10.694488 4.576742 42 H 7.116256 6.228496 8.275876 14.908423 7.115891 43 H 6.706907 6.081037 7.445292 14.692674 6.967098 44 H 3.259192 3.956113 4.080548 10.965837 4.116205 45 H 2.519575 4.185868 2.760089 9.209525 3.748493 46 H 5.634122 6.957487 2.985754 9.629465 6.661386 47 H 6.633655 7.914398 3.468603 10.539658 7.738007 48 H 6.077368 6.932101 4.175958 11.318649 6.976898 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787490 2.541779 1.563910 0.000000 15 C 5.882674 3.914359 2.559822 1.532915 0.000000 16 C 5.444837 2.965543 2.519061 1.503228 2.479230 17 C 7.206683 4.782651 4.811811 3.912256 4.669377 18 C 6.668412 4.379653 4.264193 3.667535 4.343077 19 C 10.372491 8.959376 8.919465 8.913841 9.256540 20 C 7.384596 5.359481 5.276397 4.929844 5.474043 21 C 8.377979 6.405278 6.523202 6.142313 6.763310 22 C 9.257192 7.483818 7.588860 7.339882 7.878808 23 C 9.254717 7.671067 7.620580 7.537465 7.927701 24 C 8.365512 6.824783 6.588375 6.593489 6.867884 25 C 7.388044 5.626405 5.333144 5.231903 5.558179 26 C 3.299397 2.514437 1.523586 2.534724 2.994948 27 C 3.722126 3.582390 2.532631 3.619746 3.661448 28 C 4.383953 4.722567 3.806928 4.766821 4.654219 29 C 4.687375 5.081695 4.350804 5.121835 5.093489 30 C 4.352945 4.392767 3.848347 4.420320 4.634649 31 C 3.662038 3.108389 2.562024 3.123649 3.613938 32 H 3.130444 4.456585 5.211670 6.627661 7.626978 33 H 1.081165 2.856223 3.584165 4.860727 5.903614 34 H 4.393265 2.660801 1.921888 2.471305 3.063475 35 H 4.900332 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740521 5.871101 4.948550 5.668960 37 H 8.624024 6.561614 6.817071 6.309185 7.040486 38 H 10.097033 8.346870 8.551744 8.271211 8.857158 39 H 8.612354 7.280008 6.928641 7.069271 7.210606 40 H 6.834608 5.136162 4.614367 4.607187 4.787177 41 H 4.015253 3.823541 2.724451 3.859962 3.813352 42 H 5.519582 6.129678 5.434665 6.172695 6.057648 43 H 4.999079 5.073586 4.697650 5.095493 5.347859 44 H 2.719968 1.091225 2.188401 2.810796 4.221646 45 H 3.299899 1.091403 2.176379 2.732221 4.175426 46 H 6.066961 4.219818 2.782665 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827070 2.173486 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594633 2.534366 1.468798 4.227378 0.000000 21 C 4.719499 3.025828 2.501383 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749566 10.282119 6.756340 27 C 4.868423 7.230356 6.545456 10.513793 7.360896 28 C 6.122770 8.523085 7.898122 11.848207 8.740509 29 C 6.573664 8.983880 8.545988 12.899224 9.539438 30 C 5.869058 8.214327 7.959014 12.720567 9.088497 31 C 4.527721 6.852624 6.606902 11.480722 7.760642 32 H 6.766117 7.943286 7.057172 8.899335 7.152674 33 H 5.721519 7.617190 7.213860 11.286213 8.078256 34 H 2.424905 4.172538 3.157309 7.094218 3.769961 35 H 2.118849 4.261690 4.330301 9.796967 5.699566 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825992 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407270 40 H 3.779526 4.033440 2.685733 4.591233 2.151710 41 H 4.885279 7.126424 6.265727 9.748420 6.894353 42 H 7.638046 10.050785 9.622584 13.916741 10.609864 43 H 6.514819 8.776124 8.661963 13.615665 9.866209 44 H 3.377426 5.133821 5.001934 9.873144 6.122233 45 H 2.553703 3.920528 3.531731 8.119373 4.475504 46 H 2.763879 4.792067 4.182822 8.565714 5.078426 47 H 2.689417 4.480473 4.393012 9.429884 5.578911 48 H 3.434331 5.703753 5.399354 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030449 9.070788 9.022843 7.913545 6.703404 27 C 8.694183 9.600968 9.353265 8.130387 7.046304 28 C 10.076951 10.983918 10.711876 9.467203 8.407672 29 C 10.839567 11.846183 11.700413 10.510421 9.369548 30 C 10.323222 11.429827 11.446949 10.351624 9.121686 31 C 8.969775 10.100255 10.178816 9.135871 7.874098 32 H 7.935288 8.383829 8.106449 7.335206 6.827107 33 H 9.098263 10.062486 10.118109 9.212576 8.154990 34 H 5.102226 5.996375 5.841034 4.723045 3.529154 35 H 6.800781 8.069994 8.397527 7.540877 6.166310 36 H 2.928330 4.248923 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037412 8.658451 7.383507 6.400744 42 H 11.916883 12.912461 12.737799 11.527242 10.408350 43 H 11.054548 12.213355 12.313462 11.264014 10.001444 44 H 7.089062 8.246170 8.555591 7.777342 6.541458 45 H 5.419158 6.518019 6.812558 6.091490 4.901691 46 H 6.433534 7.420455 7.299719 6.144568 4.914767 47 H 6.774000 7.930226 8.086162 7.123701 5.812325 48 H 7.826130 8.928373 8.927831 7.816196 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395641 1.384988 32 H 5.618989 5.602808 6.421535 7.185082 7.198453 33 H 3.146062 3.667075 4.075655 4.067788 3.593445 34 H 3.193407 3.609348 4.993883 5.875531 5.631759 35 H 2.762017 4.039580 4.996678 5.053270 4.100215 36 H 7.294859 8.306591 9.594206 10.024421 9.210168 37 H 8.335685 9.140629 10.510392 11.159362 10.518569 38 H 10.050193 10.625929 12.011077 12.843950 12.381488 39 H 8.135187 8.166962 9.449444 10.585154 10.568397 40 H 5.882137 6.108448 7.447385 8.458356 8.302517 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740965 3.990386 4.928784 4.984985 4.050231 45 H 3.459903 4.486614 5.711447 6.135112 5.431134 46 H 3.321368 3.651567 4.732844 5.438474 5.221476 47 H 4.004153 4.723182 5.635488 5.956696 5.402649 48 H 2.662883 3.187413 3.923982 4.232596 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464830 0.000000 33 H 3.094770 4.161744 0.000000 34 H 4.431292 5.021884 4.968838 0.000000 35 H 2.829148 7.117635 4.768014 3.475603 0.000000 36 H 7.850474 8.748217 8.540551 5.215076 5.204978 37 H 9.141746 8.398387 9.278440 5.632273 6.814800 38 H 11.035875 9.143886 10.905576 7.021008 8.938998 39 H 9.430093 7.381641 9.485140 5.010792 8.078683 40 H 7.114309 6.455551 7.563545 2.741028 5.624199 41 H 3.368866 5.263968 4.229939 3.170419 4.520192 42 H 3.389600 7.965385 4.834775 6.929699 6.060203 43 H 2.135722 7.988041 4.097712 6.552744 4.572319 44 H 2.805738 5.153782 2.678457 3.641380 2.557884 45 H 4.104098 4.598002 3.787163 2.554559 3.024523 46 H 4.246290 7.404458 6.242979 2.640671 3.062152 47 H 4.424729 8.586374 6.822055 3.872560 2.512543 48 H 3.062972 7.870785 5.724479 3.738020 2.475323 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456807 0.000000 39 H 6.301485 4.958980 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203445 8.802595 10.084138 7.318135 5.417749 42 H 11.087430 12.242502 13.915525 11.560480 9.477010 43 H 9.722766 11.166679 13.133773 11.533028 9.224036 44 H 6.024549 7.104020 9.055572 8.290700 6.096697 45 H 4.825734 5.525562 7.338755 6.660922 4.586986 46 H 5.803478 6.868648 8.445211 6.372346 4.036977 47 H 5.371169 6.958309 8.858503 7.543640 5.157183 48 H 6.700471 8.105880 9.917540 8.081712 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476572 5.984931 4.528552 0.000000 45 H 4.562658 7.194100 6.082353 1.772483 0.000000 46 H 3.490581 6.393718 6.056795 4.762206 4.403498 47 H 4.891593 6.870748 5.982613 4.904764 4.822390 48 H 3.550466 5.129569 4.542704 4.412415 4.735870 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303843 0.0724295 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9688516518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000004 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2361 1274. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000386 0.000000212 2 9 0.000000355 0.000000925 0.000000700 3 9 -0.000000236 0.000000548 -0.000000037 4 8 0.000000273 0.000000064 -0.000000527 5 7 0.000000472 -0.000000053 0.000000311 6 7 0.000000639 -0.000000394 0.000000309 7 7 0.000000809 -0.000000298 0.000000593 8 7 -0.000000262 0.000000046 -0.000000429 9 7 -0.000000523 -0.000001919 -0.000001138 10 6 0.000000785 -0.000000687 0.000000457 11 6 0.000000702 -0.000000175 0.000000757 12 6 0.000000364 0.000000011 0.000000207 13 6 -0.000000002 0.000000614 0.000000144 14 6 -0.000000094 0.000000401 0.000000009 15 6 -0.000000378 0.000000797 0.000000005 16 6 -0.000000115 0.000000348 0.000000176 17 6 -0.000000142 0.000000227 -0.000000148 18 6 -0.000000106 -0.000000190 -0.000000053 19 6 -0.000000443 -0.000001575 -0.000000900 20 6 -0.000000128 -0.000000549 -0.000000403 21 6 -0.000000134 -0.000000729 -0.000000401 22 6 0.000000056 -0.000001224 -0.000000667 23 6 -0.000000356 -0.000001283 -0.000000686 24 6 -0.000000515 -0.000001027 -0.000000562 25 6 -0.000000351 -0.000000747 -0.000000522 26 6 -0.000000130 0.000000539 0.000000347 27 6 -0.000000022 0.000000438 0.000000054 28 6 -0.000000198 0.000000713 0.000000224 29 6 0.000000113 0.000001007 0.000000335 30 6 0.000000213 0.000001076 0.000000511 31 6 0.000000034 0.000000901 0.000000479 32 1 0.000000804 -0.000000893 0.000000313 33 1 0.000000770 0.000000255 0.000000672 34 1 -0.000000198 -0.000000316 0.000000373 35 1 -0.000000060 0.000000869 0.000000241 36 1 -0.000000053 -0.000000033 -0.000000019 37 1 -0.000000043 -0.000000627 -0.000000217 38 1 -0.000000125 -0.000001272 -0.000000564 39 1 -0.000000566 -0.000001177 -0.000000860 40 1 -0.000000438 -0.000000554 -0.000000601 41 1 -0.000000203 0.000000205 -0.000000078 42 1 0.000000020 0.000001136 0.000000440 43 1 0.000000248 0.000001338 0.000000703 44 1 0.000000441 0.000000499 0.000000495 45 1 0.000000402 -0.000000046 0.000000310 46 1 -0.000000580 0.000000554 -0.000000355 47 1 -0.000000598 0.000000889 -0.000000156 48 1 -0.000000465 0.000000983 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000079 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= -9.09D-13 DEPred=-1.94D-11 R= 4.70D-02 Trust test= 4.70D-02 RLast= 5.95D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00186 0.00302 0.00326 0.00400 0.00730 Eigenvalues --- 0.00886 0.00952 0.01207 0.01358 0.01627 Eigenvalues --- 0.01805 0.01895 0.02049 0.02072 0.02079 Eigenvalues --- 0.02139 0.02147 0.02177 0.02184 0.02187 Eigenvalues --- 0.02193 0.02210 0.02217 0.02221 0.02236 Eigenvalues --- 0.02243 0.02262 0.02265 0.02293 0.02428 Eigenvalues --- 0.02479 0.02499 0.03249 0.04554 0.04698 Eigenvalues --- 0.04905 0.05068 0.05466 0.05544 0.05613 Eigenvalues --- 0.05708 0.05937 0.06637 0.06804 0.07352 Eigenvalues --- 0.07414 0.08515 0.08550 0.09668 0.12665 Eigenvalues --- 0.14898 0.15532 0.15713 0.15874 0.15953 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16013 0.16041 0.16146 0.16771 0.18230 Eigenvalues --- 0.19011 0.19602 0.20492 0.21983 0.22177 Eigenvalues --- 0.22385 0.22910 0.23247 0.23386 0.23930 Eigenvalues --- 0.24412 0.24571 0.24755 0.24994 0.25000 Eigenvalues --- 0.25096 0.25129 0.25779 0.25987 0.27169 Eigenvalues --- 0.27753 0.29310 0.29752 0.30456 0.31328 Eigenvalues --- 0.32816 0.33597 0.34407 0.34485 0.34551 Eigenvalues --- 0.34631 0.34709 0.34812 0.34994 0.35343 Eigenvalues --- 0.35419 0.35458 0.35483 0.35500 0.35516 Eigenvalues --- 0.35683 0.35854 0.35969 0.36384 0.36545 Eigenvalues --- 0.40260 0.40530 0.41017 0.41777 0.42431 Eigenvalues --- 0.43013 0.44167 0.45501 0.46112 0.46771 Eigenvalues --- 0.46864 0.46986 0.47517 0.47662 0.47998 Eigenvalues --- 0.48073 0.48602 0.49804 0.51763 0.52401 Eigenvalues --- 0.52977 0.54373 0.54566 0.56834 0.59553 Eigenvalues --- 0.63267 0.68172 1.26432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.11413741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86343855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91256 -0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 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0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 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0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.884801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.976201 6.694760 2 9 0 -1.996080 10.814603 2.800348 3 9 0 2.385666 9.362117 -0.037222 4 8 0 1.081141 8.426674 4.478195 5 7 0 1.112123 11.203148 5.091038 6 7 0 2.121033 10.930777 5.943342 7 7 0 2.693687 12.620077 4.554211 8 7 0 -0.489480 7.380940 6.490353 9 7 0 3.765186 4.212929 11.971181 10 6 0 3.042590 11.805231 5.581961 11 6 0 1.470631 12.207265 4.271776 12 6 0 -0.110439 10.433804 5.115697 13 6 0 -0.055379 9.193668 4.183586 14 6 0 -1.352723 8.342381 4.378589 15 6 0 -1.365420 7.118369 3.455843 16 6 0 -1.475691 7.893888 5.808073 17 6 0 -2.183925 7.277318 8.050167 18 6 0 -0.864562 7.032005 7.769079 19 6 0 2.980343 4.693070 11.260710 20 6 0 0.123022 6.437692 8.679482 21 6 0 -0.115302 6.360943 10.059319 22 6 0 0.815490 5.787390 10.908882 23 6 0 2.015231 5.282814 10.387689 24 6 0 2.268813 5.360835 9.012046 25 6 0 1.328263 5.933745 8.171157 26 6 0 0.068226 9.646935 2.734247 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298762 9.721224 0.664966 29 6 0 0.334480 10.506833 0.054046 30 6 0 -0.784008 10.869557 0.796808 31 6 0 -0.896214 10.438671 2.108272 32 1 0 3.999169 11.859957 6.084386 33 1 0 0.817761 12.603237 3.506344 34 1 0 0.899803 7.981506 5.328987 35 1 0 -2.211592 8.976519 4.141976 36 1 0 -2.733936 7.069873 8.956920 37 1 0 -1.029203 6.767757 10.479548 38 1 0 0.623801 5.734955 11.975141 39 1 0 3.197309 4.970264 8.609498 40 1 0 1.519216 5.987929 7.105248 41 1 0 1.957968 8.676782 2.422367 42 1 0 0.457833 10.824858 -0.975039 43 1 0 -1.571151 11.482247 0.371402 44 1 0 -0.941228 11.084642 4.838255 45 1 0 -0.252083 10.109414 6.148106 46 1 0 -0.484103 6.498939 3.637842 47 1 0 -2.259501 6.516017 3.635504 48 1 0 -1.365089 7.426630 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915351 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634947 4.241069 4.792267 0.000000 5 N 5.440900 3.880612 5.595565 2.843474 0.000000 6 N 5.929256 5.180977 6.188527 3.081974 1.348521 7 N 7.626390 5.322564 5.638300 4.493407 2.190254 8 N 2.553722 5.260801 7.402753 2.758476 4.374070 9 N 9.342942 12.683787 13.138453 9.005808 10.160624 10 C 7.209999 5.840112 6.162432 4.059585 2.080917 11 C 6.591094 4.015308 5.244008 3.806203 1.344607 12 C 4.083934 3.010231 5.825086 2.419678 1.444700 13 C 4.031228 2.882203 4.878759 1.402410 2.494903 14 C 2.845406 3.002771 5.874929 2.437359 3.842790 15 C 3.712586 3.806515 5.595225 2.956776 5.049505 16 C 1.734743 4.224665 7.157740 2.930841 4.261704 17 C 1.713113 6.333110 9.520158 4.973999 5.918828 18 C 2.540691 6.346390 8.771074 4.069494 5.336443 19 C 8.183348 11.567873 12.239154 7.971780 9.161671 20 C 3.979761 7.629690 9.468513 4.746036 6.046886 21 C 4.695407 8.721529 10.825988 6.070228 7.045377 22 C 6.069392 9.946161 11.621588 6.956301 7.953976 23 C 6.759370 10.210732 11.200745 6.758587 7.995028 24 C 6.292598 9.301510 9.895108 5.600513 7.130559 25 C 4.977810 7.982458 8.958199 4.462481 6.107411 26 C 5.260610 2.372589 3.623905 2.357199 3.010977 27 C 6.418350 3.621794 2.346560 2.647766 3.654950 28 C 7.588038 4.075698 1.342902 4.032856 4.671300 29 C 7.834921 3.615025 2.350759 4.945468 5.144013 30 C 6.921819 2.342288 3.607605 4.795734 4.706061 31 C 5.601531 1.352775 4.066060 3.684372 3.676238 32 H 7.996739 6.915250 6.805636 4.783531 3.123007 33 H 6.773509 3.408129 5.051736 4.296224 2.134982 34 H 4.098495 4.775625 5.736730 0.977193 3.237388 35 H 2.843256 2.285818 6.224882 3.355215 4.111651 36 H 2.447841 7.243674 10.599966 6.037773 6.842600 37 H 4.419283 8.733953 11.357574 6.574329 7.300275 38 H 6.766167 10.809414 12.671122 7.978641 8.805139 39 H 7.118210 9.740320 9.732056 5.787280 7.454959 40 H 4.921870 7.361131 7.946745 3.611204 5.605469 41 H 6.555468 4.510836 2.588858 2.248957 3.770913 42 H 8.868627 4.502815 2.595313 5.989787 6.112977 43 H 7.363317 2.554622 4.507585 5.765148 5.436250 44 H 4.147573 2.310563 6.148625 3.359228 2.072243 45 H 3.493745 3.840091 6.765682 2.719873 2.043210 46 H 4.204649 4.648916 5.471695 2.621515 5.175838 47 H 3.462385 4.386880 6.570142 3.939622 5.954463 48 H 4.608765 3.468553 4.877584 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440196 6.428822 0.000000 9 N 9.174288 11.262313 7.627447 0.000000 10 C 1.320809 1.357195 5.733677 9.949237 0.000000 11 C 2.201495 1.321381 5.661937 11.333809 2.085491 12 C 2.431347 3.599747 3.369471 10.035807 3.469843 13 C 3.294094 4.408515 2.965738 10.002556 4.286389 14 C 4.605998 5.890921 2.475703 10.044542 5.723479 15 C 5.733887 6.924706 3.169300 10.357397 6.776253 16 C 4.709290 6.425943 1.304314 8.888202 5.980351 17 C 6.026536 8.034792 2.305407 7.756077 7.342377 18 C 5.239038 7.363631 1.377528 6.858529 6.544694 19 C 8.241468 10.387335 6.482331 1.162447 9.101368 20 C 5.627284 7.864354 2.461130 5.389824 6.850474 21 C 6.544145 8.796214 3.730673 4.829841 7.723942 22 C 7.267424 9.518144 4.875012 3.508292 8.339693 23 C 7.187691 9.398148 5.085758 2.591224 8.166542 24 C 6.361056 8.529326 4.248287 3.509031 7.341285 25 C 5.528288 7.723582 2.867693 4.831147 6.642078 26 C 4.020019 4.364044 4.422002 11.336528 4.649145 27 C 4.392770 4.472592 5.178352 11.502844 4.771723 28 C 5.477262 5.047315 6.527623 12.816202 5.617905 29 C 6.168898 5.503012 7.202511 13.906871 6.291068 30 C 5.910146 5.410800 6.683835 13.779422 6.198067 31 C 4.904457 4.860919 5.358898 12.560473 5.426617 32 H 2.100158 2.150233 6.354083 9.653297 1.081882 33 H 3.230263 2.148814 6.155126 12.277541 3.145610 34 H 3.250697 5.033352 1.907762 8.156673 4.390490 35 H 5.082881 6.124313 3.320605 10.941212 6.138534 36 H 6.896300 8.924556 3.349373 7.712748 8.196476 37 H 6.916060 9.122454 4.071974 5.633673 8.120468 38 H 8.100670 10.332450 5.833657 3.490685 9.141747 39 H 6.617739 8.672867 4.888205 3.492413 7.477078 40 H 5.113116 7.202261 2.520602 5.645556 6.203392 41 H 4.183820 4.542644 4.921150 10.694479 4.576749 42 H 7.116280 6.228519 8.275872 14.908413 7.115922 43 H 6.706926 6.081068 7.445287 14.692663 6.967127 44 H 3.259192 3.956115 4.080553 10.965828 4.116206 45 H 2.519572 4.185868 2.760084 9.209516 3.748492 46 H 5.634115 6.957471 2.985762 9.629478 6.661373 47 H 6.633649 7.914394 3.468606 10.539667 7.738000 48 H 6.077371 6.932101 4.175962 11.318658 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444837 2.965547 2.519062 1.503228 2.479229 17 C 7.206691 4.782663 4.811814 3.912256 4.669372 18 C 6.668401 4.379655 4.264191 3.667535 4.343078 19 C 10.372442 8.959361 8.919455 8.913839 9.256548 20 C 7.384572 5.359476 5.276393 4.929843 5.474047 21 C 8.377966 6.405280 6.523202 6.142313 6.763312 22 C 9.257169 7.483816 7.588857 7.339881 7.878811 23 C 9.254675 7.671054 7.620571 7.537463 7.927708 24 C 8.365456 6.824763 6.588362 6.593487 6.867894 25 C 7.387997 5.626387 5.333132 5.231901 5.558188 26 C 3.299397 2.514436 1.523585 2.534722 2.994944 27 C 3.722118 3.582389 2.532631 3.619744 3.661443 28 C 4.383950 4.722565 3.806927 4.766819 4.654214 29 C 4.687383 5.081692 4.350803 5.121833 5.093483 30 C 4.352961 4.392764 3.848346 4.420317 4.634643 31 C 3.662052 3.108387 2.562023 3.123647 3.613933 32 H 3.130444 4.456585 5.211670 6.627656 7.626973 33 H 1.081165 2.856223 3.584158 4.860730 5.903609 34 H 4.393243 2.660799 1.921889 2.471308 3.063480 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125377 5.740536 5.871106 4.948549 5.668954 37 H 8.624027 6.561625 6.817076 6.309185 7.040484 38 H 10.097017 8.346871 8.551743 8.271211 8.857159 39 H 8.612284 7.279981 6.928624 7.069269 7.210618 40 H 6.834550 5.136136 4.614350 4.607185 4.787189 41 H 4.015236 3.823540 2.724450 3.859961 3.813349 42 H 5.519590 6.129675 5.434664 6.172692 6.057642 43 H 4.999101 5.073583 4.697649 5.095490 5.347853 44 H 2.719971 1.091225 2.188401 2.810803 4.221649 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066947 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511176 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025827 2.501382 3.715933 1.402369 22 C 5.975373 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240695 5.749564 10.282109 6.756335 27 C 4.868422 7.230356 6.545454 10.513785 7.360892 28 C 6.122769 8.523085 7.898119 11.848199 8.740504 29 C 6.573662 8.983879 8.545985 12.899215 9.539433 30 C 5.869056 8.214327 7.959011 12.720557 9.088492 31 C 4.527720 6.852626 6.606899 11.480712 7.760637 32 H 6.766103 7.943269 7.057138 8.899247 7.152622 33 H 5.721525 7.617208 7.213858 11.286172 8.078240 34 H 2.424907 4.172539 3.157307 7.094208 3.769956 35 H 2.118849 4.261691 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737686 2.728292 4.581593 2.162592 38 H 6.863059 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674478 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885278 7.126424 6.265724 9.748411 6.894349 42 H 7.638044 10.050785 9.622581 13.916732 10.609859 43 H 6.514816 8.776125 8.661960 13.615655 9.866203 44 H 3.377441 5.133848 5.001947 9.873136 6.122238 45 H 2.553702 3.920538 3.531732 8.119364 4.475502 46 H 2.763880 4.792065 4.182826 8.565727 5.078434 47 H 2.689414 4.480463 4.393011 9.429892 5.578913 48 H 3.434330 5.703748 5.399355 10.234005 6.521543 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030448 9.070785 9.022835 7.913533 6.703392 27 C 8.694182 9.600965 9.353257 8.130376 7.046293 28 C 10.076950 10.983915 10.711869 9.467192 8.407661 29 C 10.839566 11.846179 11.700405 10.510409 9.369538 30 C 10.323220 11.429823 11.446940 10.351612 9.121675 31 C 8.969773 10.100251 10.178807 9.135859 7.874086 32 H 7.935245 8.383772 8.106370 7.335115 6.827030 33 H 9.098258 10.062471 10.118074 9.212529 8.154950 34 H 5.102225 5.996372 5.841026 4.723031 3.529141 35 H 6.800781 8.069993 8.397525 7.540874 6.166308 36 H 2.928329 4.248923 5.272122 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037410 8.658444 7.383495 6.400733 42 H 11.916882 12.912458 12.737791 11.527231 10.408340 43 H 11.054546 12.213351 12.313453 11.264002 10.001433 44 H 7.089075 8.246177 8.555587 7.777330 6.541449 45 H 5.419163 6.518020 6.812551 6.091476 4.901678 46 H 6.433539 7.420463 7.299731 6.144583 4.914781 47 H 6.773997 7.930227 8.086169 7.123712 5.812336 48 H 7.826132 8.928377 8.927838 7.816207 6.534743 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619004 5.602828 6.421564 7.185116 7.198483 33 H 3.146054 3.667052 4.075634 4.067780 3.593452 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100212 36 H 7.294862 8.306592 9.594207 10.024422 9.210170 37 H 8.335689 9.140633 10.510395 11.159365 10.518571 38 H 10.050193 10.625929 12.011077 12.843949 12.381486 39 H 8.135170 8.166946 9.449428 10.585138 10.568381 40 H 5.882121 6.108432 7.447370 8.458342 8.302503 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990378 4.928773 4.984973 4.050220 45 H 3.459901 4.486617 5.711448 6.135109 5.431128 46 H 3.321360 3.651557 4.732833 5.438463 5.221467 47 H 4.004151 4.723179 5.635483 5.956693 5.402646 48 H 2.662880 3.187411 3.923979 4.232591 3.845212 31 32 33 34 35 31 C 0.000000 32 H 6.464852 0.000000 33 H 3.094779 4.161744 0.000000 34 H 4.431292 5.021860 4.968818 0.000000 35 H 2.829145 7.117635 4.768028 3.475605 0.000000 36 H 7.850477 8.748203 8.540576 5.215077 5.204981 37 H 9.141748 8.398361 9.278452 5.632276 6.814800 38 H 11.035873 9.143837 10.905568 7.021006 8.938997 39 H 9.430077 7.381534 9.485078 5.010775 8.078679 40 H 7.114294 6.455466 7.563494 2.741008 5.624196 41 H 3.368866 5.263981 4.229908 3.170420 4.520191 42 H 3.389600 7.965423 4.834767 6.929699 6.060201 43 H 2.135722 7.988074 4.097729 6.552744 4.572315 44 H 2.805728 5.153783 2.678462 3.641382 2.557892 45 H 4.104092 4.598000 3.787166 2.554563 3.024514 46 H 4.246282 7.404446 6.242963 2.640677 3.062152 47 H 4.424727 8.586365 6.822057 3.872563 2.512545 48 H 3.062967 7.870789 5.724474 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305599 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301487 4.958979 4.305259 0.000000 40 H 4.763255 4.299823 4.957986 2.472733 0.000000 41 H 8.203444 8.802598 10.084138 7.318118 5.417731 42 H 11.087430 12.242504 13.915524 11.560465 9.476996 43 H 9.722769 11.166680 13.133771 11.533012 9.224022 44 H 6.024580 7.104042 9.055584 8.290680 6.096681 45 H 4.825747 5.525575 7.338760 6.660903 4.586967 46 H 5.803474 6.868650 8.445217 6.372363 4.036995 47 H 5.371156 6.958301 8.858501 7.543656 5.157199 48 H 6.700464 8.105879 9.917542 8.081725 5.697204 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528540 0.000000 45 H 4.562663 7.194097 6.082345 1.772484 0.000000 46 H 3.490571 6.393707 6.056786 4.762208 4.403498 47 H 4.891589 6.870744 5.982610 4.904772 4.822385 48 H 3.550466 5.129563 4.542697 4.412414 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697544939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000006 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3119 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3460 3385. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 0.000000550 0.000000128 2 9 0.000000287 0.000001003 0.000000536 3 9 -0.000000207 0.000000579 -0.000000022 4 8 -0.000000061 0.000000034 -0.000000130 5 7 0.000000722 -0.000000013 0.000000244 6 7 0.000000599 -0.000000504 0.000000478 7 7 0.000000760 -0.000000298 0.000000462 8 7 -0.000000299 0.000000066 -0.000000062 9 7 -0.000000445 -0.000001955 -0.000001050 10 6 0.000000626 -0.000000712 0.000000391 11 6 0.000000716 0.000000055 0.000000708 12 6 0.000000303 0.000000041 0.000000437 13 6 0.000000032 0.000000372 0.000000099 14 6 -0.000000134 0.000000537 0.000000105 15 6 -0.000000470 0.000000676 -0.000000174 16 6 -0.000000002 0.000000314 -0.000000067 17 6 0.000000020 0.000000124 -0.000000068 18 6 -0.000000138 -0.000000335 -0.000000103 19 6 -0.000000308 -0.000001701 -0.000000812 20 6 -0.000000239 -0.000000525 -0.000000331 21 6 -0.000000154 -0.000000741 -0.000000442 22 6 -0.000000224 -0.000001055 -0.000000505 23 6 -0.000000368 -0.000001265 -0.000000736 24 6 -0.000000424 -0.000001097 -0.000000842 25 6 -0.000000342 -0.000000687 -0.000000546 26 6 0.000000078 0.000000542 0.000000207 27 6 -0.000000101 0.000000474 0.000000063 28 6 -0.000000105 0.000000632 0.000000237 29 6 -0.000000000 0.000001009 0.000000332 30 6 0.000000139 0.000001127 0.000000483 31 6 0.000000182 0.000000909 0.000000487 32 1 0.000000771 -0.000000897 0.000000337 33 1 0.000000757 0.000000225 0.000000748 34 1 -0.000000206 -0.000000073 -0.000000088 35 1 0.000000025 0.000000790 0.000000291 36 1 -0.000000020 0.000000035 -0.000000036 37 1 0.000000028 -0.000000617 -0.000000220 38 1 -0.000000100 -0.000001256 -0.000000515 39 1 -0.000000527 -0.000001232 -0.000000866 40 1 -0.000000447 -0.000000594 -0.000000526 41 1 -0.000000200 0.000000218 -0.000000106 42 1 0.000000017 0.000001163 0.000000408 43 1 0.000000252 0.000001361 0.000000681 44 1 0.000000554 0.000000355 0.000000584 45 1 0.000000413 0.000000039 0.000000373 46 1 -0.000000592 0.000000521 -0.000000319 47 1 -0.000000581 0.000000886 -0.000000191 48 1 -0.000000481 0.000000920 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000053 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= -1.82D-12 DEPred=-8.88D-12 R= 2.05D-01 Trust test= 2.05D-01 RLast= 6.18D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00293 0.00325 0.00398 0.00744 Eigenvalues --- 0.00864 0.00959 0.01191 0.01340 0.01630 Eigenvalues --- 0.01804 0.01896 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02179 0.02185 0.02187 Eigenvalues --- 0.02193 0.02210 0.02217 0.02221 0.02237 Eigenvalues --- 0.02244 0.02262 0.02266 0.02294 0.02431 Eigenvalues --- 0.02481 0.02500 0.03239 0.04583 0.04698 Eigenvalues --- 0.04943 0.05076 0.05453 0.05548 0.05613 Eigenvalues --- 0.05699 0.05923 0.06642 0.06822 0.07367 Eigenvalues --- 0.07389 0.08524 0.08550 0.09708 0.12684 Eigenvalues --- 0.14974 0.15531 0.15721 0.15885 0.15952 Eigenvalues --- 0.15995 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16012 0.16041 0.16135 0.16774 0.18295 Eigenvalues --- 0.19036 0.19588 0.20634 0.21996 0.22225 Eigenvalues --- 0.22430 0.22911 0.23254 0.23397 0.23927 Eigenvalues --- 0.24413 0.24570 0.24763 0.24985 0.25001 Eigenvalues --- 0.25102 0.25153 0.25780 0.25997 0.27168 Eigenvalues --- 0.27754 0.29299 0.29741 0.30441 0.31329 Eigenvalues --- 0.32764 0.33548 0.34419 0.34484 0.34555 Eigenvalues --- 0.34652 0.34712 0.34809 0.35014 0.35340 Eigenvalues --- 0.35419 0.35459 0.35478 0.35496 0.35506 Eigenvalues --- 0.35684 0.35853 0.35969 0.36411 0.36563 Eigenvalues --- 0.40250 0.40453 0.41031 0.41778 0.42433 Eigenvalues --- 0.43012 0.44274 0.45503 0.46034 0.46730 Eigenvalues --- 0.46883 0.46999 0.47485 0.47633 0.47996 Eigenvalues --- 0.48075 0.48575 0.49485 0.51754 0.52476 Eigenvalues --- 0.52936 0.54285 0.54596 0.56812 0.59566 Eigenvalues --- 0.63193 0.68194 1.26464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.01600901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82183498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27734 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92673 -0.00000 0.00000 0.00000 0.00000 -2.92673 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00343 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00001 -0.00001 0.04396 D14 -1.56238 -0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57520 -0.00000 0.00000 0.00001 0.00001 2.57521 D16 0.53495 0.00000 0.00000 0.00001 0.00001 0.53496 D17 1.53884 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60677 0.00000 0.00000 0.00002 0.00002 -0.60675 D19 -2.64702 0.00000 0.00000 0.00002 0.00002 -2.64700 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 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0.00000 0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.425173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976222 6.694766 2 9 0 -1.996081 10.814592 2.800341 3 9 0 2.385683 9.362133 -0.037213 4 8 0 1.081147 8.426675 4.478196 5 7 0 1.112111 11.203158 5.091034 6 7 0 2.121032 10.930790 5.943325 7 7 0 2.693649 12.620115 4.554208 8 7 0 -0.489476 7.380930 6.490351 9 7 0 3.765170 4.212891 11.971179 10 6 0 3.042574 11.805262 5.581945 11 6 0 1.470596 12.207291 4.271782 12 6 0 -0.110443 10.433800 5.115698 13 6 0 -0.055376 9.193665 4.183585 14 6 0 -1.352716 8.342373 4.378586 15 6 0 -1.365407 7.118358 3.455843 16 6 0 -1.475685 7.893884 5.808072 17 6 0 -2.183914 7.277339 8.050175 18 6 0 -0.864557 7.032008 7.769081 19 6 0 2.980331 4.693040 11.260709 20 6 0 0.123025 6.437688 8.679484 21 6 0 -0.115282 6.360978 10.059326 22 6 0 0.815506 5.787417 10.908888 23 6 0 2.015225 5.282794 10.387689 24 6 0 2.268789 5.360776 9.012040 25 6 0 1.328244 5.933696 8.171153 26 6 0 0.068231 9.646935 2.734247 27 6 0 1.184638 9.290388 1.977406 28 6 0 1.298774 9.721232 0.664971 29 6 0 0.334490 10.506836 0.054048 30 6 0 -0.784003 10.869553 0.796806 31 6 0 -0.896210 10.438666 2.108270 32 1 0 3.999157 11.859995 6.084361 33 1 0 0.817713 12.603263 3.506362 34 1 0 0.899808 7.981505 5.328987 35 1 0 -2.211588 8.976507 4.141971 36 1 0 -2.733923 7.069907 8.956931 37 1 0 -1.029164 6.767830 10.479559 38 1 0 0.623831 5.735013 11.975151 39 1 0 3.197268 4.970169 8.609488 40 1 0 1.519182 5.987851 7.105239 41 1 0 1.957980 8.676793 2.422372 42 1 0 0.457845 10.824863 -0.975037 43 1 0 -1.571148 11.482239 0.371398 44 1 0 -0.941239 11.084629 4.838260 45 1 0 -0.252080 10.109408 6.148108 46 1 0 -0.484089 6.498931 3.637846 47 1 0 -2.259486 6.516004 3.635503 48 1 0 -1.365074 7.426616 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241070 4.792266 0.000000 5 N 5.440879 3.880607 5.595559 2.843481 0.000000 6 N 5.929245 5.180972 6.188503 3.081973 1.348521 7 N 7.626366 5.322550 5.638302 4.493426 2.190254 8 N 2.553723 5.260805 7.402756 2.758479 4.374082 9 N 9.342942 12.683798 13.138461 9.005818 10.160657 10 C 7.209984 5.840102 6.162412 4.059594 2.080916 11 C 6.591066 4.015296 5.244020 3.806223 1.344607 12 C 4.083910 3.010234 5.825084 2.419678 1.444700 13 C 4.031219 2.882205 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874932 2.437359 3.842791 15 C 3.712599 3.806518 5.595234 2.956776 5.049508 16 C 1.734743 4.224665 7.157743 2.930840 4.261704 17 C 1.713114 6.333102 9.520159 4.973995 5.918813 18 C 2.540692 6.346390 8.771076 4.069494 5.336445 19 C 8.183347 11.567882 12.239162 7.971789 9.161702 20 C 3.979761 7.629693 9.468517 4.746039 6.046897 21 C 4.695408 8.721521 10.825980 6.070219 7.045362 22 C 6.069392 9.946157 11.621582 6.956295 7.953971 23 C 6.759370 10.210740 11.200751 6.758595 7.995054 24 C 6.292597 9.301528 9.895125 5.600534 7.130612 25 C 4.977809 7.982474 8.958216 4.462503 6.107461 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647765 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144005 30 C 6.921814 2.342287 3.607605 4.795734 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676232 32 H 7.996729 6.915240 6.805607 4.783538 3.123007 33 H 6.773473 3.408115 5.051770 4.296247 2.134982 34 H 4.098491 4.775626 5.736729 0.977193 3.237397 35 H 2.843253 2.285819 6.224884 3.355214 4.111650 36 H 2.447842 7.243664 10.599967 6.037768 6.842580 37 H 4.419285 8.733933 11.357556 6.574309 7.300233 38 H 6.766168 10.809404 12.671110 7.978629 8.805118 39 H 7.118209 9.740346 9.732084 5.787312 7.455036 40 H 4.921868 7.361158 7.946775 3.611246 5.605547 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502814 2.595313 5.989787 6.112968 43 H 7.363311 2.554621 4.507585 5.765148 5.436242 44 H 4.147537 2.310568 6.148629 3.359227 2.072242 45 H 3.493723 3.840099 6.765679 2.719869 2.043211 46 H 4.204662 4.648920 5.471706 2.621516 5.175843 47 H 3.462406 4.386882 6.570152 3.939622 5.954464 48 H 4.608776 3.468558 4.877593 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260831 0.000000 8 N 4.440214 6.428841 0.000000 9 N 9.174333 11.262372 7.627448 0.000000 10 C 1.320809 1.357195 5.733698 9.949299 0.000000 11 C 2.201495 1.321381 5.661951 11.333853 2.085490 12 C 2.431347 3.599747 3.369473 10.035821 3.469843 13 C 3.294092 4.408521 2.965741 10.002565 4.286390 14 C 4.606000 5.890924 2.475703 10.044543 5.723482 15 C 5.733887 6.924715 3.169296 10.357388 6.776258 16 C 4.709296 6.425946 1.304314 8.888203 5.980357 17 C 6.026532 8.034778 2.305407 7.756076 7.342371 18 C 5.239049 7.363639 1.377528 6.858529 6.544707 19 C 8.241510 10.387389 6.482332 1.162447 9.101425 20 C 5.627305 7.864376 2.461131 5.389824 6.850501 21 C 6.544138 8.796204 3.730671 4.829841 7.723938 22 C 7.267427 9.518148 4.875011 3.508292 8.339701 23 C 7.187728 9.398194 5.085759 2.591224 8.166591 24 C 6.361124 8.529407 4.248290 3.509031 7.341368 25 C 5.528352 7.723653 2.867697 4.831147 6.642154 26 C 4.020007 4.364044 4.422005 11.336538 4.649137 27 C 4.392752 4.472596 5.178355 11.502853 4.771711 28 C 5.477240 5.047313 6.527626 12.816211 5.617887 29 C 6.168878 5.503002 7.202514 13.906881 6.291047 30 C 5.910130 5.410786 6.683838 13.779432 6.198048 31 C 4.904446 4.860908 5.358901 12.560483 5.426603 32 H 2.100158 2.150233 6.354107 9.653371 1.081882 33 H 3.230263 2.148814 6.155135 12.277580 3.145609 34 H 3.250705 5.033374 1.907765 8.156682 4.390507 35 H 5.082882 6.124309 3.320606 10.941214 6.138533 36 H 6.896291 8.924535 3.349372 7.712745 8.196465 37 H 6.916024 9.122410 4.071969 5.633674 8.120431 38 H 8.100657 10.332433 5.833655 3.490685 9.141736 39 H 6.617833 8.672982 4.888210 3.492413 7.477195 40 H 5.113210 7.202365 2.520608 5.645557 6.203500 41 H 4.183802 4.542656 4.921153 10.694488 4.576741 42 H 7.116259 6.228507 8.275875 14.908423 7.115898 43 H 6.706912 6.081049 7.445290 14.692673 6.967107 44 H 3.259193 3.956111 4.080549 10.965838 4.116205 45 H 2.519577 4.185867 2.760087 9.209526 3.748494 46 H 5.634116 6.957487 2.985755 9.629466 6.661382 47 H 6.633651 7.914401 3.468601 10.539654 7.738005 48 H 6.077368 6.932108 4.175958 11.318650 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379099 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882678 3.914359 2.559822 1.532915 0.000000 16 C 5.444836 2.965542 2.519061 1.503228 2.479230 17 C 7.206672 4.782644 4.811808 3.912256 4.669380 18 C 6.668403 4.379648 4.264190 3.667535 4.343078 19 C 10.372481 8.959373 8.919463 8.913840 9.256540 20 C 7.384585 5.359476 5.276395 4.929843 5.474044 21 C 8.377950 6.405260 6.523192 6.142310 6.763314 22 C 9.257165 7.483803 7.588851 7.339879 7.878810 23 C 9.254707 7.671064 7.620578 7.537464 7.927701 24 C 8.365520 6.824793 6.588381 6.593490 6.867881 25 C 7.388055 5.626416 5.333151 5.231905 5.558176 26 C 3.299403 2.514436 1.523585 2.534723 2.994949 27 C 3.722131 3.582388 2.532631 3.619747 3.661450 28 C 4.383959 4.722565 3.806927 4.766822 4.654222 29 C 4.687384 5.081693 4.350804 5.121835 5.093491 30 C 4.352955 4.392766 3.848347 4.420320 4.634650 31 C 3.662047 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626977 33 H 1.081165 2.856222 3.584169 4.860732 5.903621 34 H 4.393262 2.660799 1.921888 2.471306 3.063476 35 H 4.900336 2.736175 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871099 4.948550 5.668964 37 H 8.623980 6.561584 6.817054 6.309179 7.040491 38 H 10.096995 8.346848 8.551731 8.271207 8.857162 39 H 8.612377 7.280027 6.928653 7.069275 7.210601 40 H 6.834638 5.136187 4.614384 4.607191 4.787169 41 H 4.015255 3.823539 2.724450 3.859963 3.813355 42 H 5.519590 6.129676 5.434665 6.172695 6.057650 43 H 4.999090 5.073585 4.697649 5.095491 5.347859 44 H 2.719966 1.091225 2.188400 2.810797 4.221647 45 H 3.299897 1.091403 2.176379 2.732218 4.175424 46 H 6.066962 4.219816 2.782664 2.168291 1.092490 47 H 6.834406 4.707280 3.511178 2.170260 1.092926 48 H 5.862722 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607236 5.696086 0.000000 20 C 3.594633 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025830 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541041 4.942162 3.762422 2.451260 2.423765 25 C 4.157945 3.762349 2.485222 3.716716 1.401771 26 C 3.860734 6.240691 5.749564 10.282118 6.756338 27 C 4.868423 7.230355 6.545455 10.513793 7.360895 28 C 6.122770 8.523084 7.898121 11.848207 8.740507 29 C 6.573663 8.983878 8.545987 12.899223 9.539436 30 C 5.869056 8.214324 7.959012 12.720566 9.088495 31 C 4.527720 6.852620 6.606899 11.480720 7.760639 32 H 6.766111 7.943269 7.057156 8.899316 7.152655 33 H 5.721520 7.617182 7.213854 11.286206 8.078248 34 H 2.424905 4.172536 3.157307 7.094216 3.769959 35 H 2.118849 4.261689 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825988 2.737691 2.728291 4.581594 2.162592 38 H 6.863057 5.066325 4.646345 2.673804 3.406756 39 H 6.183246 5.881581 4.632050 2.674478 3.407269 40 H 3.779528 4.033436 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748420 6.894352 42 H 7.638046 10.050784 9.622582 13.916740 10.609862 43 H 6.514817 8.776120 8.661960 13.615664 9.866206 44 H 3.377428 5.133819 5.001933 9.873144 6.122232 45 H 2.553699 3.920517 3.531724 8.119373 4.475500 46 H 2.763881 4.792074 4.182826 8.565716 5.078430 47 H 2.689416 4.480476 4.393012 9.429881 5.578910 48 H 3.434331 5.703755 5.399355 10.233998 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030440 9.070780 9.022842 7.913551 6.703411 27 C 8.694174 9.600960 9.353264 8.130394 7.046311 28 C 10.076942 10.983910 10.711876 9.467210 8.407679 29 C 10.839558 11.846174 11.700412 10.510427 9.369555 30 C 10.323212 11.429818 11.446947 10.351630 9.121692 31 C 8.969765 10.100246 10.178814 9.135876 7.874103 32 H 7.935246 8.383788 8.106429 7.335211 6.827115 33 H 9.098237 10.062462 10.118101 9.212585 8.155001 34 H 5.102217 5.996367 5.841033 4.723051 3.529162 35 H 6.800778 8.069991 8.397527 7.540879 6.166313 36 H 2.928333 4.248925 5.272120 5.286898 4.290644 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037405 8.658451 7.383515 6.400752 42 H 11.916874 12.912453 12.737798 11.527249 10.408357 43 H 11.054538 12.213346 12.313460 11.264019 10.001449 44 H 7.089049 8.246159 8.555591 7.777353 6.541471 45 H 5.419139 6.518004 6.812557 6.091502 4.901705 46 H 6.433541 7.420461 7.299722 6.144566 4.914765 47 H 6.774005 7.930230 8.086159 7.123692 5.812315 48 H 7.826133 8.928376 8.927832 7.816196 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618993 5.602811 6.421539 7.185089 7.198461 33 H 3.146070 3.667081 4.075662 4.067798 3.593457 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306590 9.594205 10.024419 9.210165 37 H 8.335669 9.140614 10.510377 11.159346 10.518552 38 H 10.050181 10.625917 12.011065 12.843938 12.381475 39 H 8.135199 8.166976 9.449457 10.585166 10.568409 40 H 5.882153 6.108465 7.447400 8.458370 8.302530 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928778 4.984979 4.050226 45 H 3.459902 4.486614 5.711446 6.135110 5.431132 46 H 3.321366 3.651566 4.732844 5.438472 5.221474 47 H 4.004155 4.723186 5.635492 5.956700 5.402652 48 H 2.662885 3.187419 3.923987 4.232600 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464836 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968838 0.000000 35 H 2.829146 7.117635 4.768020 3.475604 0.000000 36 H 7.850471 8.748198 8.540542 5.215073 5.204979 37 H 9.141728 8.398329 9.278400 5.632258 6.814793 38 H 11.035862 9.143831 10.905542 7.020996 8.938994 39 H 9.430105 7.381667 9.485162 5.010804 8.078687 40 H 7.114323 6.455583 7.563574 2.741050 5.624204 41 H 3.368866 5.263966 4.229941 3.170420 4.520192 42 H 3.389600 7.965393 4.834785 6.929699 6.060202 43 H 2.135722 7.988050 4.097725 6.552744 4.572316 44 H 2.805734 5.153782 2.678453 3.641380 2.557886 45 H 4.104096 4.598003 3.787161 2.554560 3.024520 46 H 4.246288 7.404454 6.242983 2.640673 3.062152 47 H 4.424731 8.586371 6.822063 3.872560 2.512545 48 H 3.062973 7.870788 5.724489 3.738023 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305612 0.000000 38 H 4.708090 2.456807 0.000000 39 H 6.301479 4.958980 4.305259 0.000000 40 H 4.763246 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802580 10.084127 7.318149 5.417767 42 H 11.087428 12.242486 13.915513 11.560493 9.477024 43 H 9.722763 11.166661 13.133760 11.533039 9.224048 44 H 6.024547 7.103995 9.055554 8.290720 6.096722 45 H 4.825723 5.525529 7.338733 6.660944 4.587015 46 H 5.803485 6.868657 8.445219 6.372341 4.036969 47 H 5.371173 6.958319 8.858510 7.543626 5.157165 48 H 6.700473 8.105883 9.917544 8.081711 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984925 4.528547 0.000000 45 H 4.562659 7.194098 6.082350 1.772483 0.000000 46 H 3.490581 6.393716 6.056793 4.762206 4.403497 47 H 4.891597 6.870752 5.982616 4.904767 4.822387 48 H 3.550472 5.129572 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303843 0.0724295 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9691167745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000011 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000419 0.000000242 2 9 0.000000402 0.000000956 0.000000625 3 9 -0.000000205 0.000000546 -0.000000029 4 8 0.000000011 0.000000004 -0.000000149 5 7 0.000000552 -0.000000219 0.000000608 6 7 0.000000347 -0.000000301 0.000000049 7 7 0.000001144 -0.000000228 0.000000656 8 7 -0.000000146 -0.000000136 -0.000000244 9 7 -0.000000525 -0.000001898 -0.000001122 10 6 0.000000777 -0.000000656 0.000000477 11 6 0.000000463 -0.000000372 0.000000660 12 6 0.000000510 0.000000304 0.000000319 13 6 0.000000007 0.000000507 0.000000113 14 6 -0.000000136 0.000000419 0.000000011 15 6 -0.000000415 0.000000847 -0.000000079 16 6 -0.000000077 0.000000398 0.000000222 17 6 -0.000000147 0.000000047 -0.000000049 18 6 -0.000000091 0.000000032 -0.000000273 19 6 -0.000000222 -0.000001732 -0.000000754 20 6 -0.000000201 -0.000000575 -0.000000431 21 6 -0.000000134 -0.000000717 -0.000000378 22 6 -0.000000228 -0.000001139 -0.000000538 23 6 -0.000000382 -0.000001241 -0.000000782 24 6 -0.000000419 -0.000001026 -0.000000752 25 6 -0.000000448 -0.000000707 -0.000000565 26 6 -0.000000038 0.000000552 0.000000262 27 6 -0.000000056 0.000000425 0.000000077 28 6 -0.000000168 0.000000708 0.000000138 29 6 0.000000071 0.000001001 0.000000356 30 6 0.000000185 0.000001085 0.000000547 31 6 0.000000023 0.000000884 0.000000463 32 1 0.000000796 -0.000000896 0.000000324 33 1 0.000000718 0.000000312 0.000000612 34 1 -0.000000095 -0.000000262 0.000000032 35 1 -0.000000034 0.000000810 0.000000249 36 1 -0.000000089 -0.000000007 -0.000000042 37 1 -0.000000026 -0.000000654 -0.000000208 38 1 -0.000000126 -0.000001283 -0.000000526 39 1 -0.000000517 -0.000001181 -0.000000868 40 1 -0.000000401 -0.000000524 -0.000000573 41 1 -0.000000205 0.000000197 -0.000000094 42 1 0.000000013 0.000001153 0.000000420 43 1 0.000000264 0.000001349 0.000000690 44 1 0.000000461 0.000000423 0.000000583 45 1 0.000000421 -0.000000016 0.000000280 46 1 -0.000000564 0.000000523 -0.000000303 47 1 -0.000000575 0.000000909 -0.000000166 48 1 -0.000000462 0.000000960 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000075 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= -5.00D-12 DEPred=-1.43D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 7.97D-05 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00306 0.00325 0.00407 0.00734 Eigenvalues --- 0.00876 0.00948 0.01159 0.01363 0.01629 Eigenvalues --- 0.01806 0.01896 0.02048 0.02073 0.02079 Eigenvalues --- 0.02139 0.02147 0.02179 0.02185 0.02189 Eigenvalues --- 0.02193 0.02210 0.02217 0.02222 0.02236 Eigenvalues --- 0.02243 0.02262 0.02266 0.02296 0.02425 Eigenvalues --- 0.02479 0.02500 0.03225 0.04575 0.04701 Eigenvalues --- 0.04876 0.05067 0.05441 0.05550 0.05599 Eigenvalues --- 0.05645 0.05932 0.06645 0.06830 0.07306 Eigenvalues --- 0.07398 0.08526 0.08567 0.09695 0.12695 Eigenvalues --- 0.15022 0.15532 0.15724 0.15875 0.15951 Eigenvalues --- 0.15994 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16013 0.16044 0.16135 0.16801 0.18248 Eigenvalues --- 0.18988 0.19570 0.20645 0.21974 0.22165 Eigenvalues --- 0.22377 0.22912 0.23241 0.23392 0.23932 Eigenvalues --- 0.24429 0.24597 0.24789 0.24972 0.25007 Eigenvalues --- 0.25118 0.25160 0.25780 0.25934 0.27234 Eigenvalues --- 0.27771 0.29334 0.29761 0.30419 0.31321 Eigenvalues --- 0.32646 0.33519 0.34421 0.34491 0.34553 Eigenvalues --- 0.34641 0.34726 0.34808 0.35022 0.35338 Eigenvalues --- 0.35419 0.35459 0.35477 0.35494 0.35503 Eigenvalues --- 0.35683 0.35856 0.35968 0.36412 0.36596 Eigenvalues --- 0.40241 0.40415 0.41034 0.41783 0.42425 Eigenvalues --- 0.43011 0.44298 0.45506 0.45985 0.46710 Eigenvalues --- 0.46895 0.46993 0.47479 0.47637 0.47997 Eigenvalues --- 0.48078 0.48538 0.49306 0.51703 0.52319 Eigenvalues --- 0.52969 0.54284 0.54558 0.56817 0.59572 Eigenvalues --- 0.63287 0.68179 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.52012329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83059352D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.666548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964430 7.976203 6.694761 2 9 0 -1.996080 10.814606 2.800347 3 9 0 2.385659 9.362108 -0.037226 4 8 0 1.081140 8.426678 4.478195 5 7 0 1.112126 11.203148 5.091037 6 7 0 2.121027 10.930780 5.943353 7 7 0 2.693699 12.620067 4.554214 8 7 0 -0.489479 7.380943 6.490354 9 7 0 3.765188 4.212929 11.971179 10 6 0 3.042590 11.805229 5.581974 11 6 0 1.470645 12.207256 4.271771 12 6 0 -0.110440 10.433809 5.115694 13 6 0 -0.055381 9.193671 4.183585 14 6 0 -1.352724 8.342385 4.378590 15 6 0 -1.365422 7.118371 3.455845 16 6 0 -1.475691 7.893892 5.808075 17 6 0 -2.183925 7.277318 8.050168 18 6 0 -0.864562 7.032007 7.769080 19 6 0 2.980346 4.693071 11.260709 20 6 0 0.123023 6.437693 8.679482 21 6 0 -0.115308 6.360929 10.059317 22 6 0 0.815485 5.787375 10.908879 23 6 0 2.015233 5.282814 10.387688 24 6 0 2.268821 5.360850 9.012046 25 6 0 1.328270 5.933761 8.171159 26 6 0 0.068224 9.646936 2.734246 27 6 0 1.184624 9.290378 1.977400 28 6 0 1.298757 9.721218 0.664963 29 6 0 0.334476 10.506828 0.054043 30 6 0 -0.784011 10.869555 0.796805 31 6 0 -0.896215 10.438672 2.108271 32 1 0 3.999164 11.859957 6.084408 33 1 0 0.817784 12.603223 3.506329 34 1 0 0.899802 7.981509 5.328987 35 1 0 -2.211593 8.976523 4.141978 36 1 0 -2.733936 7.069873 8.956920 37 1 0 -1.029214 6.767731 10.479546 38 1 0 0.623790 5.734929 11.975137 39 1 0 3.197323 4.970292 8.609500 40 1 0 1.519228 5.987957 7.105251 41 1 0 1.957964 8.676779 2.422364 42 1 0 0.457828 10.824851 -0.975043 43 1 0 -1.571154 11.482245 0.371399 44 1 0 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6.333112 9.520157 4.973999 5.918829 18 C 2.540691 6.346392 8.771073 4.069494 5.336443 19 C 8.183348 11.567875 12.239154 7.971781 9.161670 20 C 3.979761 7.629692 9.468513 4.746037 6.046886 21 C 4.695407 8.721536 10.825992 6.070233 7.045387 22 C 6.069391 9.946167 11.621591 6.956305 7.953984 23 C 6.759371 10.210734 11.200744 6.758588 7.995027 24 C 6.292599 9.301508 9.895102 5.600508 7.130547 25 C 4.977810 7.982454 8.958193 4.462476 6.107398 26 C 5.260610 2.372588 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346560 2.647766 3.654953 28 C 7.588037 4.075698 1.342902 4.032857 4.671304 29 C 7.834921 3.615025 2.350759 4.945468 5.144018 30 C 6.921820 2.342288 3.607605 4.795734 4.706065 31 C 5.601532 1.352775 4.066060 3.684372 3.676242 32 H 7.996732 6.915257 6.805663 4.783533 3.123007 33 H 6.773519 3.408136 5.051716 4.296208 2.134982 34 H 4.098494 4.775625 5.736730 0.977193 3.237385 35 H 2.843256 2.285819 6.224882 3.355215 4.111652 36 H 2.447840 7.243676 10.599965 6.037773 6.842602 37 H 4.419283 8.733964 11.357581 6.574338 7.300294 38 H 6.766166 10.809423 12.671128 7.978648 8.805153 39 H 7.118211 9.740313 9.732046 5.787272 7.454939 40 H 4.921871 7.361123 7.946734 3.611192 5.605445 41 H 6.555467 4.510836 2.588857 2.248958 3.770915 42 H 8.868627 4.502815 2.595313 5.989788 6.112982 43 H 7.363319 2.554622 4.507585 5.765148 5.436255 44 H 4.147581 2.310561 6.148624 3.359228 2.072244 45 H 3.493745 3.840088 6.765684 2.719873 2.043209 46 H 4.204648 4.648916 5.471691 2.621517 5.175836 47 H 3.462383 4.386881 6.570138 3.939623 5.954462 48 H 4.608764 3.468553 4.877580 3.357382 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440191 6.428817 0.000000 9 N 9.174283 11.262301 7.627447 0.000000 10 C 1.320809 1.357195 5.733670 9.949226 0.000000 11 C 2.201494 1.321381 5.661934 11.333803 2.085491 12 C 2.431346 3.599748 3.369473 10.035811 3.469843 13 C 3.294098 4.408514 2.965739 10.002557 4.286391 14 C 4.605998 5.890921 2.475704 10.044542 5.723479 15 C 5.733889 6.924704 3.169300 10.357397 6.776255 16 C 4.709285 6.425941 1.304314 8.888203 5.980347 17 C 6.026530 8.034792 2.305407 7.756078 7.342371 18 C 5.239032 7.363627 1.377528 6.858529 6.544687 19 C 8.241463 10.387325 6.482332 1.162447 9.101357 20 C 5.627278 7.864348 2.461130 5.389825 6.850466 21 C 6.544149 8.796220 3.730674 4.829841 7.723945 22 C 7.267427 9.518148 4.875013 3.508292 8.339693 23 C 7.187685 9.398139 5.085758 2.591224 8.166532 24 C 6.361041 8.529304 4.248285 3.509032 7.341262 25 C 5.528271 7.723560 2.867692 4.831147 6.642056 26 C 4.020028 4.364048 4.422002 11.336530 4.649155 27 C 4.392785 4.472595 5.178351 11.502844 4.771737 28 C 5.477278 5.047322 6.527623 12.816203 5.617923 29 C 6.168912 5.503023 7.202511 13.906872 6.291086 30 C 5.910157 5.410812 6.683836 13.779423 6.198081 31 C 4.904465 4.860927 5.358899 12.560474 5.426627 32 H 2.100159 2.150233 6.354076 9.653282 1.081882 33 H 3.230262 2.148815 6.155124 12.277537 3.145610 34 H 3.250698 5.033345 1.907762 8.156675 4.390487 35 H 5.082880 6.124316 3.320606 10.941212 6.138535 36 H 6.896293 8.924556 3.349373 7.712750 8.196470 37 H 6.916071 9.122472 4.071977 5.633673 8.120480 38 H 8.100679 10.332461 5.833659 3.490684 9.141754 39 H 6.617717 8.672834 4.888203 3.492414 7.477047 40 H 5.113089 7.202226 2.520598 5.645557 6.203359 41 H 4.183835 4.542644 4.921149 10.694479 4.576762 42 H 7.116295 6.228531 8.275871 14.908414 7.115941 43 H 6.706935 6.081081 7.445288 14.692665 6.967140 44 H 3.259190 3.956117 4.080559 10.965835 4.116206 45 H 2.519568 4.185867 2.760087 9.209523 3.748489 46 H 5.634117 6.957467 2.985762 9.629477 6.661374 47 H 6.633649 7.914393 3.468606 10.539666 7.738001 48 H 6.077376 6.932102 4.175962 11.318658 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444836 2.965549 2.519062 1.503228 2.479229 17 C 7.206695 4.782668 4.811816 3.912256 4.669370 18 C 6.668401 4.379659 4.264193 3.667535 4.343077 19 C 10.372436 8.959365 8.919457 8.913840 9.256547 20 C 7.384570 5.359481 5.276394 4.929843 5.474046 21 C 8.377976 6.405293 6.523208 6.142314 6.763309 22 C 9.257176 7.483827 7.588863 7.339883 7.878808 23 C 9.254670 7.671059 7.620573 7.537464 7.927707 24 C 8.365439 6.824760 6.588359 6.593486 6.867895 25 C 7.387980 5.626383 5.333128 5.231900 5.558189 26 C 3.299395 2.514436 1.523585 2.534722 2.994943 27 C 3.722113 3.582390 2.532631 3.619743 3.661441 28 C 4.383947 4.722566 3.806928 4.766818 4.654211 29 C 4.687384 5.081693 4.350803 5.121832 5.093481 30 C 4.352965 4.392764 3.848346 4.420317 4.634642 31 C 3.662056 3.108386 2.562023 3.123647 3.613932 32 H 3.130444 4.456585 5.211674 6.627657 7.626976 33 H 1.081165 2.856224 3.584151 4.860729 5.903603 34 H 4.393235 2.660800 1.921889 2.471307 3.063480 35 H 4.900343 2.736175 2.167519 1.093514 2.153952 36 H 8.125382 5.740541 5.871107 4.948549 5.668952 37 H 8.624048 6.561645 6.817086 6.309189 7.040481 38 H 10.097031 8.346887 8.551752 8.271213 8.857156 39 H 8.612257 7.279972 6.928617 7.069267 7.210620 40 H 6.834520 5.136123 4.614340 4.607181 4.787192 41 H 4.015228 3.823542 2.724451 3.859960 3.813346 42 H 5.519592 6.129676 5.434664 6.172692 6.057640 43 H 4.999108 5.073583 4.697649 5.095490 5.347852 44 H 2.719975 1.091225 2.188402 2.810806 4.221652 45 H 3.299901 1.091403 2.176378 2.732214 4.175422 46 H 6.066940 4.219816 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511176 2.170260 1.092926 48 H 5.862710 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025826 2.501383 3.715933 1.402369 22 C 5.975374 4.403250 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157941 3.762353 2.485222 3.716716 1.401771 26 C 3.860734 6.240696 5.749565 10.282111 6.756336 27 C 4.868421 7.230356 6.545454 10.513785 7.360892 28 C 6.122768 8.523085 7.898119 11.848199 8.740504 29 C 6.573662 8.983880 8.545986 12.899215 9.539433 30 C 5.869056 8.214329 7.959012 12.720558 9.088493 31 C 4.527720 6.852627 6.606900 11.480713 7.760638 32 H 6.766097 7.943260 7.057128 8.899232 7.152610 33 H 5.721526 7.617217 7.213860 11.286168 8.078241 34 H 2.424906 4.172539 3.157307 7.094209 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215166 6.603760 2.939190 37 H 4.825994 2.737684 2.728293 4.581593 2.162592 38 H 6.863060 5.066321 4.646345 2.673804 3.406756 39 H 6.183241 5.881585 4.632050 2.674479 3.407269 40 H 3.779523 4.033443 2.685734 4.591233 2.151710 41 H 4.885277 7.126423 6.265724 9.748411 6.894349 42 H 7.638044 10.050785 9.622581 13.916732 10.609859 43 H 6.514817 8.776127 8.661961 13.615656 9.866205 44 H 3.377446 5.133857 5.001954 9.873143 6.122246 45 H 2.553702 3.920542 3.531737 8.119372 4.475508 46 H 2.763880 4.792063 4.182825 8.565726 5.078433 47 H 2.689413 4.480460 4.393009 9.429891 5.578911 48 H 3.434330 5.703747 5.399354 10.234005 6.521543 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030454 9.070790 9.022836 7.913529 6.703388 27 C 8.694187 9.600970 9.353257 8.130371 7.046288 28 C 10.076955 10.983919 10.711869 9.467187 8.407656 29 C 10.839571 11.846184 11.700405 10.510405 9.369533 30 C 10.323226 11.429828 11.446941 10.351608 9.121671 31 C 8.969780 10.100257 10.178809 9.135855 7.874082 32 H 7.935243 8.383769 8.106355 7.335089 6.827005 33 H 9.098272 10.062481 10.118071 9.212513 8.154935 34 H 5.102230 5.996376 5.841026 4.723027 3.529135 35 H 6.800783 8.069995 8.397525 7.540873 6.166306 36 H 2.928327 4.248922 5.272124 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245281 9.037414 8.658444 7.383490 6.400727 42 H 11.916887 12.912462 12.737791 11.527227 10.408335 43 H 11.054552 12.213356 12.313454 11.263999 10.001430 44 H 7.089091 8.246192 8.555594 7.777329 6.541448 45 H 5.419178 6.518034 6.812558 6.091475 4.901675 46 H 6.433536 7.420460 7.299730 6.144584 4.914782 47 H 6.773992 7.930221 8.086167 7.123714 5.812338 48 H 7.826131 8.928376 8.927838 7.816207 6.534744 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619016 5.602847 6.421588 7.185138 7.198500 33 H 3.146043 3.667033 4.075616 4.067768 3.593448 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996675 5.053268 4.100213 36 H 7.294863 8.306592 9.594206 10.024422 9.210172 37 H 8.335699 9.140642 10.510404 11.159374 10.518582 38 H 10.050200 10.625936 12.011083 12.843957 12.381494 39 H 8.135162 8.166937 9.449419 10.585130 10.568374 40 H 5.882111 6.108421 7.447359 8.458332 8.302494 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740956 3.990377 4.928772 4.984971 4.050217 45 H 3.459901 4.486618 5.711449 6.135109 5.431127 46 H 3.321358 3.651554 4.732830 5.438460 5.221465 47 H 4.004150 4.723176 5.635481 5.956690 5.402645 48 H 2.662879 3.187409 3.923976 4.232588 3.845211 31 32 33 34 35 31 C 0.000000 32 H 6.464864 0.000000 33 H 3.094776 4.161745 0.000000 34 H 4.431292 5.021859 4.968808 0.000000 35 H 2.829146 7.117636 4.768032 3.475604 0.000000 36 H 7.850479 8.748192 8.540587 5.215077 5.204980 37 H 9.141759 8.398368 9.278477 5.632284 6.814804 38 H 11.035881 9.143840 10.905586 7.021012 8.939000 39 H 9.430070 7.381499 9.485051 5.010768 8.078676 40 H 7.114285 6.455431 7.563466 2.740995 5.624193 41 H 3.368866 5.263999 4.229887 3.170420 4.520191 42 H 3.389600 7.965448 4.834756 6.929700 6.060201 43 H 2.135722 7.988090 4.097731 6.552744 4.572316 44 H 2.805726 5.153781 2.678469 3.641385 2.557895 45 H 4.104090 4.597996 3.787169 2.554566 3.024510 46 H 4.246280 7.404449 6.242952 2.640677 3.062152 47 H 4.424726 8.586366 6.822054 3.872562 2.512545 48 H 3.062965 7.870796 5.724467 3.738028 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763258 4.299823 4.957986 2.472733 0.000000 41 H 8.203444 8.802606 10.084145 7.318108 5.417719 42 H 11.087430 12.242513 13.915532 11.560457 9.476986 43 H 9.722770 11.166691 13.133780 11.533005 9.224014 44 H 6.024589 7.104065 9.055603 8.290674 6.096671 45 H 4.825751 5.525596 7.338778 6.660897 4.586955 46 H 5.803472 6.868646 8.445213 6.372366 4.037000 47 H 5.371152 6.958293 8.858494 7.543661 5.157207 48 H 6.700462 8.105877 9.917540 8.081727 5.697206 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984916 4.528537 0.000000 45 H 4.562666 7.194097 6.082343 1.772484 0.000000 46 H 3.490567 6.393704 6.056785 4.762210 4.403498 47 H 4.891586 6.870741 5.982610 4.904775 4.822384 48 H 3.550464 5.129560 4.542696 4.412415 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303839 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696600404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000515 0.000000139 2 9 0.000000248 0.000001007 0.000000527 3 9 -0.000000212 0.000000581 -0.000000023 4 8 -0.000000049 0.000000087 -0.000000327 5 7 0.000000641 0.000000084 0.000000101 6 7 0.000000771 -0.000000528 0.000000778 7 7 0.000000536 -0.000000417 0.000000341 8 7 -0.000000325 0.000000205 -0.000000116 9 7 -0.000000447 -0.000001949 -0.000001065 10 6 0.000000614 -0.000000785 0.000000339 11 6 0.000000781 0.000000283 0.000000712 12 6 0.000000397 -0.000000158 0.000000329 13 6 0.000000132 0.000000443 0.000000165 14 6 -0.000000162 0.000000471 0.000000145 15 6 -0.000000481 0.000000660 -0.000000133 16 6 -0.000000082 0.000000279 -0.000000198 17 6 0.000000022 0.000000237 -0.000000159 18 6 -0.000000169 -0.000000534 0.000000095 19 6 -0.000000337 -0.000001693 -0.000000830 20 6 -0.000000211 -0.000000490 -0.000000310 21 6 -0.000000128 -0.000000760 -0.000000543 22 6 -0.000000109 -0.000001072 -0.000000550 23 6 -0.000000453 -0.000001225 -0.000000698 24 6 -0.000000478 -0.000001088 -0.000000844 25 6 -0.000000316 -0.000000704 -0.000000476 26 6 0.000000153 0.000000507 0.000000215 27 6 -0.000000085 0.000000472 0.000000048 28 6 -0.000000168 0.000000663 0.000000266 29 6 0.000000039 0.000000992 0.000000337 30 6 0.000000155 0.000001107 0.000000492 31 6 0.000000159 0.000000963 0.000000440 32 1 0.000000770 -0.000000909 0.000000336 33 1 0.000000794 0.000000220 0.000000834 34 1 -0.000000261 -0.000000069 0.000000023 35 1 0.000000033 0.000000816 0.000000316 36 1 0.000000007 0.000000028 -0.000000013 37 1 0.000000022 -0.000000600 -0.000000214 38 1 -0.000000084 -0.000001253 -0.000000527 39 1 -0.000000539 -0.000001246 -0.000000841 40 1 -0.000000455 -0.000000625 -0.000000536 41 1 -0.000000202 0.000000225 -0.000000086 42 1 0.000000019 0.000001159 0.000000423 43 1 0.000000248 0.000001359 0.000000686 44 1 0.000000557 0.000000368 0.000000557 45 1 0.000000387 0.000000059 0.000000424 46 1 -0.000000593 0.000000526 -0.000000331 47 1 -0.000000588 0.000000871 -0.000000202 48 1 -0.000000478 0.000000920 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000086 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= -7.28D-12 DEPred=-2.67D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.13D-04 DXMaxT set to 5.30D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00294 0.00325 0.00404 0.00747 Eigenvalues --- 0.00851 0.00960 0.01171 0.01344 0.01632 Eigenvalues --- 0.01805 0.01899 0.02050 0.02075 0.02079 Eigenvalues --- 0.02138 0.02149 0.02181 0.02185 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02297 0.02429 Eigenvalues --- 0.02481 0.02500 0.03237 0.04597 0.04697 Eigenvalues --- 0.04949 0.05085 0.05445 0.05549 0.05610 Eigenvalues --- 0.05728 0.05930 0.06648 0.06820 0.07333 Eigenvalues --- 0.07394 0.08523 0.08561 0.09722 0.12682 Eigenvalues --- 0.14950 0.15539 0.15736 0.15902 0.15952 Eigenvalues --- 0.15994 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16013 0.16044 0.16131 0.16773 0.18362 Eigenvalues --- 0.19027 0.19598 0.20677 0.22001 0.22227 Eigenvalues --- 0.22463 0.22907 0.23246 0.23411 0.23927 Eigenvalues --- 0.24418 0.24586 0.24783 0.24971 0.25007 Eigenvalues --- 0.25126 0.25169 0.25776 0.25976 0.27185 Eigenvalues --- 0.27763 0.29317 0.29742 0.30390 0.31311 Eigenvalues --- 0.32592 0.33499 0.34442 0.34495 0.34555 Eigenvalues --- 0.34671 0.34738 0.34813 0.34986 0.35338 Eigenvalues --- 0.35419 0.35460 0.35472 0.35494 0.35502 Eigenvalues --- 0.35682 0.35854 0.35968 0.36446 0.36630 Eigenvalues --- 0.40240 0.40429 0.41054 0.41788 0.42432 Eigenvalues --- 0.43004 0.44314 0.45504 0.45941 0.46697 Eigenvalues --- 0.46880 0.46990 0.47451 0.47644 0.47981 Eigenvalues --- 0.48080 0.48517 0.49215 0.51772 0.52476 Eigenvalues --- 0.52849 0.54224 0.54634 0.56783 0.59563 Eigenvalues --- 0.63132 0.68254 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.27484533D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84290260D-03 Quartic linear search produced a step of -0.39090. Iteration 1 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 -0.00000 0.00000 3.23731 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 0.00000 -0.00000 2.65017 R6 1.84663 0.00000 -0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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A2 1.85632 -0.00000 -0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25713 -0.00000 -0.00000 0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 -0.00000 0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 0.00000 -0.00000 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0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 -0.00000 0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.946658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.976209 6.694762 2 9 0 -1.996084 10.814599 2.800343 3 9 0 2.385669 9.362123 -0.037221 4 8 0 1.081141 8.426676 4.478193 5 7 0 1.112120 11.203147 5.091040 6 7 0 2.121023 10.930779 5.943353 7 7 0 2.693687 12.620073 4.554218 8 7 0 -0.489479 7.380937 6.490351 9 7 0 3.765186 4.212924 11.971180 10 6 0 3.042583 11.805232 5.581974 11 6 0 1.470633 12.207260 4.271776 12 6 0 -0.110443 10.433803 5.115695 13 6 0 -0.055381 9.193668 4.183583 14 6 0 -1.352723 8.342379 4.378587 15 6 0 -1.365419 7.118366 3.455841 16 6 0 -1.475690 7.893887 5.808072 17 6 0 -2.183920 7.277327 8.050170 18 6 0 -0.864560 7.032007 7.769079 19 6 0 2.980344 4.693066 11.260709 20 6 0 0.123025 6.437693 8.679482 21 6 0 -0.115297 6.360950 10.059319 22 6 0 0.815495 5.787396 10.908882 23 6 0 2.015233 5.282812 10.387688 24 6 0 2.268811 5.360827 9.012044 25 6 0 1.328262 5.933739 8.171156 26 6 0 0.068225 9.646935 2.734245 27 6 0 1.184628 9.290383 1.977401 28 6 0 1.298763 9.721227 0.664966 29 6 0 0.334481 10.506834 0.054044 30 6 0 -0.784009 10.869556 0.796805 31 6 0 -0.896215 10.438670 2.108269 32 1 0 3.999158 11.859961 6.084406 33 1 0 0.817769 12.603228 3.506338 34 1 0 0.899803 7.981507 5.328986 35 1 0 -2.211593 8.976516 4.141975 36 1 0 -2.733930 7.069888 8.956924 37 1 0 -1.029194 6.767770 10.479550 38 1 0 0.623808 5.734966 11.975142 39 1 0 3.197304 4.970249 8.609495 40 1 0 1.519212 5.987918 7.105246 41 1 0 1.957969 8.676786 2.422366 42 1 0 0.457835 10.824860 -0.975040 43 1 0 -1.571153 11.482245 0.371398 44 1 0 -0.941230 11.084641 4.838251 45 1 0 -0.252090 10.109413 6.148104 46 1 0 -0.484102 6.498938 3.637839 47 1 0 -2.259499 6.516013 3.635503 48 1 0 -1.365091 7.426627 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440890 3.880617 5.595566 2.843472 0.000000 6 N 5.929241 5.180982 6.188537 3.081977 1.348521 7 N 7.626379 5.322571 5.638300 4.493403 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374069 9 N 9.342943 12.683792 13.138455 9.005812 10.160625 10 C 7.209985 5.840119 6.162440 4.059585 2.080916 11 C 6.591086 4.015314 5.244002 3.806196 1.344607 12 C 4.083925 3.010233 5.825085 2.419678 1.444700 13 C 4.031225 2.882204 4.878759 1.402410 2.494903 14 C 2.845406 3.002772 5.874930 2.437359 3.842789 15 C 3.712590 3.806515 5.595229 2.956778 5.049506 16 C 1.734743 4.224666 7.157741 2.930840 4.261701 17 C 1.713113 6.333108 9.520158 4.973997 5.918817 18 C 2.540692 6.346392 8.771074 4.069494 5.336437 19 C 8.183348 11.567877 12.239156 7.971783 9.161672 20 C 3.979761 7.629692 9.468514 4.746037 6.046882 21 C 4.695407 8.721530 10.825987 6.070227 7.045369 22 C 6.069392 9.946163 11.621587 6.956301 7.953970 23 C 6.759371 10.210736 11.200747 6.758590 7.995027 24 C 6.292599 9.301515 9.895111 5.600517 7.130562 25 C 4.977810 7.982462 8.958202 4.462485 6.107413 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346560 2.647766 3.654951 28 C 7.588038 4.075698 1.342902 4.032856 4.671301 29 C 7.834921 3.615025 2.350759 4.945468 5.144016 30 C 6.921819 2.342287 3.607605 4.795734 4.706064 31 C 5.601529 1.352775 4.066060 3.684372 3.676242 32 H 7.996723 6.915257 6.805649 4.783534 3.123007 33 H 6.773504 3.408136 5.051721 4.296214 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237385 35 H 2.843254 2.285819 6.224885 3.355214 4.111651 36 H 2.447841 7.243671 10.599966 6.037770 6.842587 37 H 4.419284 8.733952 11.357571 6.574326 7.300263 38 H 6.766167 10.809415 12.671120 7.978640 8.805130 39 H 7.118211 9.740326 9.732061 5.787287 7.454967 40 H 4.921871 7.361137 7.946750 3.611212 5.605476 41 H 6.555467 4.510836 2.588857 2.248957 3.770912 42 H 8.868628 4.502815 2.595313 5.989788 6.112980 43 H 7.363317 2.554622 4.507585 5.765148 5.436255 44 H 4.147567 2.310565 6.148622 3.359227 2.072243 45 H 3.493733 3.840092 6.765682 2.719873 2.043210 46 H 4.204654 4.648916 5.471698 2.621517 5.175838 47 H 3.462392 4.386881 6.570147 3.939624 5.954463 48 H 4.608768 3.468552 4.877590 3.357383 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440192 6.428818 0.000000 9 N 9.174287 11.262308 7.627448 0.000000 10 C 1.320809 1.357195 5.733672 9.949233 0.000000 11 C 2.201495 1.321381 5.661935 11.333808 2.085491 12 C 2.431346 3.599747 3.369472 10.035811 3.469843 13 C 3.294098 4.408514 2.965739 10.002559 4.286391 14 C 4.605998 5.890921 2.475704 10.044543 5.723479 15 C 5.733890 6.924706 3.169301 10.357398 6.776256 16 C 4.709285 6.425939 1.304314 8.888203 5.980346 17 C 6.026519 8.034779 2.305407 7.756078 7.342360 18 C 5.239027 7.363622 1.377528 6.858529 6.544683 19 C 8.241466 10.387330 6.482332 1.162447 9.101363 20 C 5.627275 7.864346 2.461131 5.389825 6.850464 21 C 6.544130 8.796201 3.730673 4.829842 7.723926 22 C 7.267412 9.518132 4.875012 3.508292 8.339678 23 C 7.187687 9.398142 5.085759 2.591224 8.166535 24 C 6.361060 8.529325 4.248287 3.509032 7.341285 25 C 5.528290 7.723580 2.867694 4.831147 6.642077 26 C 4.020026 4.364046 4.422003 11.336532 4.649152 27 C 4.392779 4.472592 5.178353 11.502847 4.771730 28 C 5.477271 5.047316 6.527624 12.816205 5.617914 29 C 6.168908 5.503017 7.202513 13.906875 6.291078 30 C 5.910154 5.410807 6.683837 13.779426 6.198076 31 C 4.904464 4.860924 5.358900 12.560477 5.426625 32 H 2.100159 2.150233 6.354078 9.653291 1.081882 33 H 3.230262 2.148814 6.155124 12.277541 3.145610 34 H 3.250697 5.033347 1.907762 8.156677 4.390488 35 H 5.082880 6.124314 3.320605 10.941213 6.138534 36 H 6.896279 8.924540 3.349373 7.712748 8.196455 37 H 6.916039 9.122437 4.071974 5.633674 8.120446 38 H 8.100655 10.332435 5.833658 3.490685 9.141729 39 H 6.617750 8.672872 4.888206 3.492414 7.477086 40 H 5.113125 7.202265 2.520603 5.645557 6.203399 41 H 4.183829 4.542640 4.921151 10.694482 4.576755 42 H 7.116290 6.228525 8.275873 14.908417 7.115932 43 H 6.706934 6.081077 7.445289 14.692667 6.967136 44 H 3.259190 3.956116 4.080556 10.965834 4.116205 45 H 2.519570 4.185868 2.760085 9.209523 3.748490 46 H 5.634119 6.957470 2.985763 9.629479 6.661376 47 H 6.633650 7.914395 3.468605 10.539666 7.738001 48 H 6.077377 6.932104 4.175962 11.318660 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541779 1.563910 0.000000 15 C 5.882669 3.914359 2.559822 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206682 4.782656 4.811812 3.912256 4.669376 18 C 6.668395 4.379653 4.264191 3.667535 4.343079 19 C 10.372440 8.959365 8.919459 8.913841 9.256549 20 C 7.384567 5.359476 5.276394 4.929844 5.474048 21 C 8.377957 6.405277 6.523201 6.142313 6.763313 22 C 9.257161 7.483815 7.588857 7.339882 7.878812 23 C 9.254672 7.671057 7.620574 7.537464 7.927709 24 C 8.365457 6.824770 6.588366 6.593488 6.867894 25 C 7.387997 5.626393 5.333136 5.231903 5.558188 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687383 5.081692 4.350804 5.121835 5.093486 30 C 4.352964 4.392765 3.848346 4.420319 4.634645 31 C 3.662055 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626977 33 H 1.081165 2.856223 3.584153 4.860729 5.903607 34 H 4.393237 2.660798 1.921889 2.471307 3.063481 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125365 5.740527 5.871103 4.948549 5.668958 37 H 8.624016 6.561619 6.817073 6.309185 7.040486 38 H 10.097007 8.346869 8.551743 8.271211 8.857161 39 H 8.612289 7.279990 6.928630 7.069271 7.210617 40 H 6.834554 5.136145 4.614357 4.607186 4.787188 41 H 4.015229 3.823540 2.724450 3.859962 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057645 43 H 4.999106 5.073584 4.697649 5.095491 5.347855 44 H 2.719973 1.091225 2.188401 2.810804 4.221651 45 H 3.299900 1.091403 2.176379 2.732214 4.175421 46 H 6.066944 4.219816 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523085 7.898120 11.848202 8.740505 29 C 6.573663 8.983879 8.545986 12.899218 9.539434 30 C 5.869057 8.214327 7.959012 12.720561 9.088494 31 C 4.527721 6.852624 6.606900 11.480716 7.760638 32 H 6.766097 7.943250 7.057125 8.899240 7.152609 33 H 5.721523 7.617202 7.213854 11.286171 8.078237 34 H 2.424905 4.172537 3.157306 7.094211 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215165 6.603759 2.939189 37 H 4.825992 2.737686 2.728292 4.581594 2.162592 38 H 6.863059 5.066322 4.646345 2.673804 3.406756 39 H 6.183244 5.881584 4.632050 2.674479 3.407269 40 H 3.779526 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050785 9.622582 13.916735 10.609860 43 H 6.514818 8.776124 8.661961 13.615659 9.866205 44 H 3.377442 5.133843 5.001947 9.873142 6.122240 45 H 2.553698 3.920528 3.531729 8.119370 4.475502 46 H 2.763882 4.792070 4.182829 8.565728 5.078437 47 H 2.689414 4.480468 4.393012 9.429891 5.578913 48 H 3.434330 5.703751 5.399357 10.234007 6.521545 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030448 9.070785 9.022838 7.913537 6.703396 27 C 8.694181 9.600965 9.353259 8.130379 7.046296 28 C 10.076949 10.983915 10.711871 9.467196 8.407665 29 C 10.839566 11.846180 11.700407 10.510413 9.369541 30 C 10.323220 11.429824 11.446943 10.351616 9.121679 31 C 8.969773 10.100252 10.178810 9.135863 7.874090 32 H 7.935225 8.383754 8.106361 7.335115 6.827028 33 H 9.098253 10.062466 10.118072 9.212529 8.154950 34 H 5.102224 5.996372 5.841028 4.723036 3.529145 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928328 4.248922 5.272122 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037409 8.658446 7.383499 6.400736 42 H 11.916882 12.912458 12.737793 11.527235 10.408344 43 H 11.054546 12.213352 12.313456 11.264007 10.001437 44 H 7.089074 8.246178 8.555591 7.777337 6.541456 45 H 5.419160 6.518020 6.812555 6.091484 4.901684 46 H 6.433543 7.420466 7.299733 6.144583 4.914781 47 H 6.773999 7.930228 8.086168 7.123710 5.812333 48 H 7.826134 8.928379 8.927840 7.816208 6.534744 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619012 5.602839 6.421577 7.185129 7.198494 33 H 3.146047 3.667039 4.075621 4.067772 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762017 4.039581 4.996678 5.053270 4.100214 36 H 7.294860 8.306591 9.594206 10.024421 9.210169 37 H 8.335687 9.140631 10.510393 11.159363 10.518570 38 H 10.050192 10.625928 12.011075 12.843948 12.381486 39 H 8.135176 8.166952 9.449433 10.585144 10.568387 40 H 5.882127 6.108438 7.447375 8.458347 8.302508 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740956 3.990376 4.928771 4.984971 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321361 3.651559 4.732835 5.438465 5.221467 47 H 4.004153 4.723182 5.635488 5.956697 5.402649 48 H 2.662883 3.187416 3.923984 4.232595 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464860 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021859 4.968810 0.000000 35 H 2.829147 7.117635 4.768030 3.475604 0.000000 36 H 7.850476 8.748179 8.540568 5.215075 5.204979 37 H 9.141747 8.398335 9.278444 5.632273 6.814799 38 H 11.035873 9.143813 10.905562 7.021005 8.938996 39 H 9.430083 7.381542 9.485081 5.010781 8.078681 40 H 7.114300 6.455473 7.563497 2.741016 5.624198 41 H 3.368866 5.263990 4.229893 3.170420 4.520192 42 H 3.389600 7.965437 4.834759 6.929700 6.060203 43 H 2.135722 7.988085 4.097731 6.552744 4.572318 44 H 2.805728 5.153781 2.678466 3.641382 2.557892 45 H 4.104092 4.597998 3.787167 2.554564 3.024510 46 H 4.246282 7.404450 6.242958 2.640678 3.062152 47 H 4.424729 8.586367 6.822056 3.872563 2.512546 48 H 3.062968 7.870797 5.724472 3.738029 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305599 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299822 4.957986 2.472733 0.000000 41 H 8.203444 8.802596 10.084137 7.318124 5.417738 42 H 11.087430 12.242503 13.915524 11.560471 9.477001 43 H 9.722768 11.166679 13.133771 11.533018 9.224028 44 H 6.024573 7.104039 9.055583 8.290690 6.096690 45 H 4.825735 5.525568 7.338758 6.660914 4.586977 46 H 5.803480 6.868654 8.445220 6.372363 4.036994 47 H 5.371162 6.958305 8.858503 7.543652 5.157195 48 H 6.700468 8.105881 9.917544 8.081726 5.697204 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476564 5.984917 4.528539 0.000000 45 H 4.562664 7.194097 6.082345 1.772483 0.000000 46 H 3.490574 6.393708 6.056787 4.762209 4.403498 47 H 4.891593 6.870748 5.982613 4.904773 4.822383 48 H 3.550471 5.129567 4.542699 4.412415 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696857323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3513. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3513. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 612. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000503 0.000000201 2 9 0.000000315 0.000000992 0.000000606 3 9 -0.000000235 0.000000565 -0.000000000 4 8 -0.000000097 0.000000018 -0.000000093 5 7 0.000000466 -0.000000234 0.000000447 6 7 0.000000572 -0.000000470 0.000000280 7 7 0.000000910 -0.000000398 0.000000670 8 7 -0.000000135 -0.000000024 -0.000000219 9 7 -0.000000451 -0.000001944 -0.000001056 10 6 0.000000736 -0.000000515 0.000000299 11 6 0.000000756 0.000000027 0.000000644 12 6 0.000000401 0.000000194 0.000000383 13 6 0.000000082 0.000000318 0.000000172 14 6 -0.000000156 0.000000511 0.000000075 15 6 -0.000000431 0.000000783 -0.000000113 16 6 -0.000000131 0.000000378 0.000000036 17 6 -0.000000155 0.000000063 -0.000000075 18 6 -0.000000172 -0.000000120 -0.000000160 19 6 -0.000000459 -0.000001606 -0.000000967 20 6 -0.000000200 -0.000000562 -0.000000356 21 6 -0.000000118 -0.000000713 -0.000000323 22 6 -0.000000123 -0.000001152 -0.000000554 23 6 -0.000000320 -0.000001286 -0.000000690 24 6 -0.000000416 -0.000001074 -0.000000671 25 6 -0.000000338 -0.000000770 -0.000000578 26 6 0.000000019 0.000000569 0.000000226 27 6 -0.000000071 0.000000458 0.000000064 28 6 -0.000000100 0.000000679 0.000000137 29 6 0.000000022 0.000000998 0.000000369 30 6 0.000000168 0.000001103 0.000000519 31 6 0.000000132 0.000000887 0.000000435 32 1 0.000000744 -0.000000920 0.000000329 33 1 0.000000712 0.000000257 0.000000684 34 1 -0.000000131 -0.000000142 -0.000000096 35 1 -0.000000010 0.000000781 0.000000256 36 1 -0.000000048 0.000000001 -0.000000041 37 1 -0.000000006 -0.000000621 -0.000000224 38 1 -0.000000121 -0.000001260 -0.000000548 39 1 -0.000000546 -0.000001199 -0.000000871 40 1 -0.000000432 -0.000000549 -0.000000570 41 1 -0.000000198 0.000000203 -0.000000089 42 1 0.000000018 0.000001156 0.000000415 43 1 0.000000260 0.000001351 0.000000692 44 1 0.000000474 0.000000375 0.000000566 45 1 0.000000411 0.000000040 0.000000349 46 1 -0.000000570 0.000000510 -0.000000308 47 1 -0.000000569 0.000000905 -0.000000177 48 1 -0.000000464 0.000000935 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000021 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -8.64D-12 DEPred=-1.95D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 3.39D-05 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00293 0.00324 0.00406 0.00740 Eigenvalues --- 0.00858 0.00954 0.01153 0.01358 0.01630 Eigenvalues --- 0.01805 0.01898 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02185 0.02189 Eigenvalues --- 0.02194 0.02210 0.02217 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02298 0.02426 Eigenvalues --- 0.02481 0.02500 0.03231 0.04595 0.04699 Eigenvalues --- 0.04911 0.05068 0.05443 0.05550 0.05608 Eigenvalues --- 0.05686 0.05935 0.06653 0.06831 0.07315 Eigenvalues --- 0.07404 0.08533 0.08575 0.09726 0.12697 Eigenvalues --- 0.15002 0.15540 0.15737 0.15897 0.15953 Eigenvalues --- 0.15992 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16013 0.16045 0.16137 0.16789 0.18345 Eigenvalues --- 0.18988 0.19615 0.20622 0.21996 0.22203 Eigenvalues --- 0.22432 0.22911 0.23234 0.23395 0.23932 Eigenvalues --- 0.24439 0.24603 0.24808 0.24966 0.25011 Eigenvalues --- 0.25136 0.25179 0.25776 0.25940 0.27229 Eigenvalues --- 0.27773 0.29352 0.29758 0.30399 0.31314 Eigenvalues --- 0.32579 0.33503 0.34438 0.34497 0.34554 Eigenvalues --- 0.34663 0.34747 0.34815 0.35009 0.35338 Eigenvalues --- 0.35419 0.35461 0.35477 0.35494 0.35502 Eigenvalues --- 0.35682 0.35859 0.35969 0.36452 0.36653 Eigenvalues --- 0.40260 0.40391 0.41029 0.41793 0.42430 Eigenvalues --- 0.43000 0.44338 0.45506 0.45975 0.46704 Eigenvalues --- 0.46869 0.46987 0.47461 0.47648 0.47993 Eigenvalues --- 0.48082 0.48550 0.49188 0.51722 0.52391 Eigenvalues --- 0.52938 0.54216 0.54642 0.56808 0.59561 Eigenvalues --- 0.63221 0.68259 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.91602022D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81523104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15666 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 -0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92673 0.00000 0.00000 0.00000 0.00000 -2.92673 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 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-0.00000 3.14137 D30 0.92597 0.00000 0.00000 0.00001 0.00001 0.92598 D31 3.04229 0.00000 0.00000 0.00001 0.00001 3.04230 D32 -1.12734 -0.00000 0.00000 0.00000 0.00000 -1.12734 D33 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D34 -1.11230 0.00000 0.00000 0.00000 0.00000 -1.11230 D35 1.00125 0.00000 0.00000 0.00000 0.00000 1.00126 D36 -1.14023 0.00000 0.00000 0.00000 0.00000 -1.14023 D37 0.97609 0.00000 0.00000 0.00000 0.00000 0.97609 D38 3.08964 0.00000 0.00000 0.00000 0.00000 3.08965 D39 -1.05364 -0.00000 0.00000 0.00000 0.00000 -1.05364 D40 1.07467 0.00000 0.00000 0.00000 0.00000 1.07467 D41 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D42 3.11896 -0.00000 0.00000 0.00000 0.00000 3.11896 D43 -1.03592 -0.00000 0.00000 0.00000 0.00000 -1.03592 D44 1.02843 -0.00000 0.00000 0.00000 0.00000 1.02844 D45 1.01282 0.00000 0.00000 0.00000 0.00000 1.01282 D46 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D47 -1.07770 0.00000 0.00000 0.00000 0.00000 -1.07770 D48 -0.01221 -0.00000 0.00000 -0.00000 -0.00000 -0.01222 D49 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 -0.00000 -0.00000 -2.11173 D53 1.04535 0.00000 0.00000 -0.00000 -0.00000 1.04535 D54 1.00706 -0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09028 -0.00000 0.00000 0.00000 0.00000 -1.09028 D57 -1.13064 0.00000 0.00000 0.00000 0.00000 -1.13064 D58 0.96442 0.00000 0.00000 0.00000 0.00000 0.96442 D59 3.05521 0.00000 0.00000 0.00000 0.00000 3.05521 D60 3.08671 -0.00000 0.00000 0.00000 0.00000 3.08671 D61 -1.10142 -0.00000 0.00000 0.00000 0.00000 -1.10142 D62 0.98937 -0.00000 0.00000 0.00000 0.00000 0.98937 D63 2.36312 0.00000 0.00000 -0.00000 -0.00000 2.36312 D64 -0.80577 -0.00000 0.00000 -0.00000 -0.00000 -0.80577 D65 -1.77115 -0.00000 0.00000 -0.00000 -0.00000 -1.77116 D66 1.34314 -0.00000 0.00000 -0.00000 -0.00000 1.34314 D67 0.30239 -0.00000 0.00000 -0.00000 -0.00000 0.30239 D68 -2.86649 -0.00000 0.00000 -0.00000 -0.00000 -2.86650 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D71 3.10459 -0.00000 0.00000 -0.00000 -0.00000 3.10458 D72 -0.02209 -0.00000 0.00000 -0.00000 -0.00000 -0.02209 D73 2.87559 -0.00000 0.00000 -0.00001 -0.00001 2.87558 D74 -0.26715 -0.00000 0.00000 -0.00001 -0.00001 -0.26715 D75 -0.28168 -0.00000 0.00000 -0.00001 -0.00001 -0.28169 D76 2.85877 -0.00000 0.00000 -0.00001 -0.00001 2.85876 D77 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D78 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02931 D79 -0.00986 -0.00000 0.00000 -0.00000 -0.00000 -0.00986 D80 3.11341 -0.00000 0.00000 -0.00000 -0.00000 3.11341 D81 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D83 0.00677 -0.00000 0.00000 0.00000 0.00000 0.00677 D84 3.13985 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.785730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976212 6.694763 2 9 0 -1.996082 10.814597 2.800343 3 9 0 2.385673 9.362125 -0.037218 4 8 0 1.081143 8.426676 4.478195 5 7 0 1.112117 11.203151 5.091037 6 7 0 2.121028 10.930784 5.943342 7 7 0 2.693675 12.620088 4.554212 8 7 0 -0.489478 7.380935 6.490352 9 7 0 3.765181 4.212914 11.971178 10 6 0 3.042581 11.805242 5.581961 11 6 0 1.470621 12.207272 4.271778 12 6 0 -0.110443 10.433803 5.115696 13 6 0 -0.055379 9.193667 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365414 7.118364 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183920 7.277329 8.050171 18 6 0 -0.864560 7.032007 7.769080 19 6 0 2.980340 4.693058 11.260708 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115292 6.360959 10.059321 22 6 0 0.815498 5.787402 10.908883 23 6 0 2.015230 5.282806 10.387688 24 6 0 2.268804 5.360810 9.012042 25 6 0 1.328255 5.933725 8.171155 26 6 0 0.068227 9.646935 2.734247 27 6 0 1.184632 9.290384 1.977403 28 6 0 1.298767 9.721228 0.664968 29 6 0 0.334484 10.506834 0.054046 30 6 0 -0.784007 10.869555 0.796806 31 6 0 -0.896213 10.438669 2.108270 32 1 0 3.999160 11.859973 6.084387 33 1 0 0.817749 12.603241 3.506346 34 1 0 0.899804 7.981506 5.328987 35 1 0 -2.211591 8.976514 4.141973 36 1 0 -2.733929 7.069891 8.956926 37 1 0 -1.029185 6.767789 10.479553 38 1 0 0.623815 5.734980 11.975145 39 1 0 3.197292 4.970224 8.609492 40 1 0 1.519201 5.987896 7.105243 41 1 0 1.957972 8.676788 2.422369 42 1 0 0.457838 10.824860 -0.975039 43 1 0 -1.571151 11.482243 0.371398 44 1 0 -0.941233 11.084638 4.838255 45 1 0 -0.252086 10.109413 6.148106 46 1 0 -0.484096 6.498937 3.637843 47 1 0 -2.259493 6.516010 3.635504 48 1 0 -1.365083 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440888 3.880613 5.595563 2.843475 0.000000 6 N 5.929246 5.180978 6.188523 3.081975 1.348521 7 N 7.626377 5.322563 5.638300 4.493411 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683792 13.138455 9.005812 10.160636 10 C 7.209988 5.840112 6.162429 4.059588 2.080916 11 C 6.591081 4.015307 5.244008 3.806206 1.344607 12 C 4.083922 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712593 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261703 17 C 1.713113 6.333107 9.520158 4.973996 5.918818 18 C 2.540692 6.346390 8.771075 4.069494 5.336442 19 C 8.183348 11.567877 12.239156 7.971783 9.161682 20 C 3.979761 7.629692 9.468514 4.746037 6.046888 21 C 4.695408 8.721527 10.825984 6.070223 7.045368 22 C 6.069392 9.946160 11.621585 6.956298 7.953971 23 C 6.759371 10.210736 11.200747 6.758590 7.995037 24 C 6.292598 9.301518 9.895114 5.600521 7.130579 25 C 4.977810 7.982465 8.958205 4.462490 6.107430 26 C 5.260607 2.372589 3.623905 2.357199 3.010976 27 C 6.418349 3.621795 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834920 3.615025 2.350759 4.945468 5.144011 30 C 6.921817 2.342287 3.607605 4.795734 4.706059 31 C 5.601527 1.352775 4.066060 3.684372 3.676238 32 H 7.996728 6.915250 6.805632 4.783535 3.123007 33 H 6.773495 3.408128 5.051739 4.296227 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243670 10.599966 6.037770 6.842588 37 H 4.419284 8.733946 11.357566 6.574320 7.300255 38 H 6.766167 10.809410 12.671116 7.978636 8.805128 39 H 7.118210 9.740331 9.732067 5.787293 7.454990 40 H 4.921869 7.361143 7.946757 3.611222 5.605500 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868627 4.502815 2.595313 5.989788 6.112975 43 H 7.363315 2.554621 4.507585 5.765148 5.436249 44 H 4.147558 2.310565 6.148625 3.359228 2.072243 45 H 3.493732 3.840094 6.765681 2.719872 2.043210 46 H 4.204656 4.648918 5.471699 2.621515 5.175839 47 H 3.462396 4.386881 6.570147 3.939622 5.954463 48 H 4.608771 3.468555 4.877589 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428827 0.000000 9 N 9.174303 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949256 0.000000 11 C 2.201494 1.321381 5.661941 11.333823 2.085490 12 C 2.431347 3.599747 3.369473 10.035814 3.469843 13 C 3.294095 4.408517 2.965740 10.002560 4.286390 14 C 4.605999 5.890922 2.475703 10.044542 5.723480 15 C 5.733888 6.924708 3.169298 10.357392 6.776255 16 C 4.709289 6.425942 1.304314 8.888203 5.980350 17 C 6.026527 8.034782 2.305407 7.756077 7.342368 18 C 5.239037 7.363630 1.377528 6.858529 6.544694 19 C 8.241482 10.387351 6.482332 1.162447 9.101385 20 C 5.627288 7.864358 2.461131 5.389824 6.850479 21 C 6.544136 8.796205 3.730672 4.829841 7.723933 22 C 7.267420 9.518140 4.875012 3.508292 8.339688 23 C 7.187702 9.398161 5.085759 2.591224 8.166556 24 C 6.361082 8.529354 4.248288 3.509031 7.341314 25 C 5.528312 7.723606 2.867695 4.831147 6.642105 26 C 4.020018 4.364045 4.422004 11.336532 4.649145 27 C 4.392769 4.472592 5.178353 11.502847 4.771722 28 C 5.477259 5.047314 6.527625 12.816205 5.617903 29 C 6.168896 5.503010 7.202513 13.906875 6.291066 30 C 5.910144 5.410799 6.683837 13.779426 6.198065 31 C 4.904457 4.860918 5.358900 12.560477 5.426616 32 H 2.100158 2.150233 6.354089 9.653319 1.081882 33 H 3.230262 2.148815 6.155128 12.277554 3.145609 34 H 3.250701 5.033358 1.907763 8.156677 4.390495 35 H 5.082882 6.124313 3.320606 10.941213 6.138534 36 H 6.896288 8.924543 3.349373 7.712747 8.196464 37 H 6.916038 9.122431 4.071972 5.633674 8.120445 38 H 8.100658 10.332437 5.833657 3.490685 9.141734 39 H 6.617777 8.672909 4.888207 3.492413 7.477122 40 H 5.113154 7.202299 2.520604 5.645557 6.203434 41 H 4.183818 4.542646 4.921151 10.694482 4.576749 42 H 7.116277 6.228517 8.275873 14.908417 7.115919 43 H 6.706925 6.081066 7.445289 14.692667 6.967124 44 H 3.259192 3.956115 4.080554 10.965835 4.116206 45 H 2.519572 4.185868 2.760087 9.209523 3.748491 46 H 5.634116 6.957475 2.985759 9.629472 6.661376 47 H 6.633650 7.914396 3.468603 10.539660 7.738002 48 H 6.077372 6.932104 4.175960 11.318654 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379092 1.552353 0.000000 14 C 4.787491 2.541780 1.563910 0.000000 15 C 5.882671 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519061 1.503228 2.479230 17 C 7.206681 4.782654 4.811811 3.912256 4.669376 18 C 6.668399 4.379652 4.264191 3.667535 4.343078 19 C 10.372454 8.959367 8.919459 8.913839 9.256544 20 C 7.384575 5.359477 5.276394 4.929843 5.474045 21 C 8.377956 6.405272 6.523198 6.142311 6.763312 22 C 9.257164 7.483811 7.588855 7.339880 7.878810 23 C 9.254684 7.671059 7.620574 7.537464 7.927704 24 C 8.365479 6.824777 6.588370 6.593488 6.867887 25 C 7.388017 5.626400 5.333140 5.231903 5.558182 26 C 3.299399 2.514436 1.523585 2.534723 2.994946 27 C 3.722120 3.582388 2.532631 3.619745 3.661446 28 C 4.383951 4.722565 3.806927 4.766821 4.654218 29 C 4.687382 5.081692 4.350804 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211671 6.627658 7.626975 33 H 1.081165 2.856223 3.584159 4.860730 5.903611 34 H 4.393247 2.660799 1.921889 2.471306 3.063478 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125364 5.740525 5.871102 4.948550 5.668959 37 H 8.624006 6.561608 6.817067 6.309183 7.040487 38 H 10.097005 8.346862 8.551738 8.271209 8.857160 39 H 8.612318 7.280001 6.928636 7.069271 7.210610 40 H 6.834582 5.136158 4.614365 4.607187 4.787179 41 H 4.015238 3.823539 2.724450 3.859962 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057646 43 H 4.999100 5.073584 4.697649 5.095491 5.347856 44 H 2.719971 1.091225 2.188401 2.810802 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066950 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862715 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756336 27 C 4.868423 7.230355 6.545454 10.513788 7.360893 28 C 6.122769 8.523085 7.898120 11.848202 8.740505 29 C 6.573663 8.983879 8.545986 12.899218 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088494 31 C 4.527720 6.852623 6.606899 11.480716 7.760638 32 H 6.766103 7.943261 7.057139 8.899267 7.152628 33 H 5.721522 7.617197 7.213855 11.286183 8.078242 34 H 2.424905 4.172536 3.157306 7.094211 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863059 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674478 3.407269 40 H 3.779526 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050785 9.622582 13.916735 10.609860 43 H 6.514817 8.776123 8.661960 13.615659 9.866205 44 H 3.377437 5.133836 5.001943 9.873142 6.122237 45 H 2.553700 3.920527 3.531729 8.119371 4.475502 46 H 2.763881 4.792070 4.182826 8.565721 5.078432 47 H 2.689415 4.480470 4.393011 9.429886 5.578911 48 H 3.434330 5.703752 5.399355 10.234002 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022838 7.913540 6.703400 27 C 8.694178 9.600963 9.353260 8.130383 7.046300 28 C 10.076946 10.983913 10.711871 9.467199 8.407668 29 C 10.839563 11.846177 11.700407 10.510416 9.369544 30 C 10.323217 11.429821 11.446943 10.351619 9.121682 31 C 8.969770 10.100249 10.178810 9.135866 7.874094 32 H 7.935236 8.383769 8.106386 7.335149 6.827060 33 H 9.098249 10.062466 10.118082 9.212548 8.154968 34 H 5.102221 5.996369 5.841028 4.723039 3.529149 35 H 6.800780 8.069992 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272121 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658446 7.383503 6.400740 42 H 11.916879 12.912456 12.737794 11.527238 10.408347 43 H 11.054543 12.213349 12.313456 11.264009 10.001440 44 H 7.089066 8.246172 8.555591 7.777341 6.541460 45 H 5.419154 6.518015 6.812555 6.091489 4.901691 46 H 6.433540 7.420462 7.299726 6.144575 4.914773 47 H 6.774000 7.930227 8.086163 7.123702 5.812325 48 H 7.826132 8.928376 8.927835 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619004 5.602827 6.421562 7.185113 7.198481 33 H 3.146055 3.667054 4.075636 4.067781 3.593452 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294860 8.306591 9.594206 10.024421 9.210168 37 H 8.335681 9.140625 10.510387 11.159357 10.518564 38 H 10.050188 10.625924 12.011071 12.843944 12.381482 39 H 8.135182 8.166958 9.449439 10.585149 10.568392 40 H 5.882134 6.108446 7.447382 8.458353 8.302514 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438467 5.221469 47 H 4.004153 4.723182 5.635488 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464850 0.000000 33 H 3.094779 4.161744 0.000000 34 H 4.431292 5.021866 4.968821 0.000000 35 H 2.829146 7.117635 4.768026 3.475604 0.000000 36 H 7.850474 8.748191 8.540562 5.215074 5.204980 37 H 9.141740 8.398337 9.278431 5.632267 6.814798 38 H 11.035868 9.143823 10.905557 7.021001 8.938996 39 H 9.430089 7.381584 9.485108 5.010787 8.078682 40 H 7.114306 6.455511 7.563523 2.741025 5.624199 41 H 3.368866 5.263980 4.229911 3.170421 4.520192 42 H 3.389600 7.965419 4.834768 6.929700 6.060202 43 H 2.135722 7.988071 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678461 3.641382 2.557891 45 H 4.104093 4.598000 3.787165 2.554563 3.024515 46 H 4.246284 7.404449 6.242966 2.640674 3.062152 47 H 4.424729 8.586367 6.822059 3.872561 2.512545 48 H 3.062969 7.870792 5.724477 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305605 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802591 10.084133 7.318130 5.417746 42 H 11.087429 12.242497 13.915519 11.560476 9.477007 43 H 9.722766 11.166673 13.133767 11.533023 9.224033 44 H 6.024567 7.104025 9.055574 8.290699 6.096700 45 H 4.825735 5.525556 7.338750 6.660923 4.586989 46 H 5.803480 6.868653 8.445217 6.372352 4.036982 47 H 5.371164 6.958309 8.858504 7.543642 5.157183 48 H 6.700469 8.105881 9.917543 8.081718 5.697196 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393710 6.056789 4.762207 4.403497 47 H 4.891592 6.870748 5.982614 4.904771 4.822386 48 H 3.550469 5.129568 4.542700 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695472940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3153 1479. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3029 3003. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000486 0.000000177 2 9 0.000000311 0.000000989 0.000000597 3 9 -0.000000246 0.000000569 0.000000014 4 8 -0.000000059 0.000000025 -0.000000068 5 7 0.000000502 -0.000000024 0.000000351 6 7 0.000000650 -0.000000537 0.000000429 7 7 0.000000716 -0.000000457 0.000000625 8 7 -0.000000107 -0.000000001 -0.000000134 9 7 -0.000000488 -0.000001924 -0.000001088 10 6 0.000000711 -0.000000539 0.000000344 11 6 0.000000831 0.000000056 0.000000510 12 6 0.000000388 0.000000125 0.000000399 13 6 0.000000033 0.000000296 0.000000181 14 6 -0.000000108 0.000000574 0.000000078 15 6 -0.000000444 0.000000734 -0.000000119 16 6 -0.000000182 0.000000288 0.000000030 17 6 -0.000000089 0.000000081 -0.000000051 18 6 -0.000000202 -0.000000161 -0.000000214 19 6 -0.000000280 -0.000001711 -0.000000805 20 6 -0.000000206 -0.000000544 -0.000000375 21 6 -0.000000130 -0.000000755 -0.000000318 22 6 -0.000000216 -0.000001092 -0.000000537 23 6 -0.000000383 -0.000001242 -0.000000767 24 6 -0.000000417 -0.000001074 -0.000000755 25 6 -0.000000336 -0.000000721 -0.000000575 26 6 0.000000019 0.000000576 0.000000252 27 6 -0.000000038 0.000000432 0.000000048 28 6 -0.000000100 0.000000686 0.000000105 29 6 0.000000013 0.000000994 0.000000388 30 6 0.000000187 0.000001089 0.000000503 31 6 0.000000101 0.000000940 0.000000422 32 1 0.000000766 -0.000000927 0.000000355 33 1 0.000000735 0.000000240 0.000000716 34 1 -0.000000137 -0.000000102 -0.000000143 35 1 -0.000000010 0.000000802 0.000000275 36 1 -0.000000048 0.000000031 -0.000000038 37 1 -0.000000013 -0.000000631 -0.000000225 38 1 -0.000000121 -0.000001270 -0.000000532 39 1 -0.000000525 -0.000001200 -0.000000876 40 1 -0.000000426 -0.000000555 -0.000000558 41 1 -0.000000194 0.000000200 -0.000000083 42 1 0.000000015 0.000001157 0.000000424 43 1 0.000000266 0.000001348 0.000000694 44 1 0.000000503 0.000000414 0.000000556 45 1 0.000000393 -0.000000025 0.000000350 46 1 -0.000000586 0.000000519 -0.000000312 47 1 -0.000000577 0.000000905 -0.000000172 48 1 -0.000000470 0.000000939 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000021 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= -3.64D-11 DEPred=-1.79D-12 R= 2.04D+01 Trust test= 2.04D+01 RLast= 3.24D-05 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00299 0.00324 0.00406 0.00740 Eigenvalues --- 0.00852 0.00954 0.01144 0.01354 0.01631 Eigenvalues --- 0.01805 0.01898 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02181 0.02185 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02298 0.02425 Eigenvalues --- 0.02481 0.02500 0.03234 0.04601 0.04699 Eigenvalues --- 0.04894 0.05069 0.05443 0.05551 0.05607 Eigenvalues --- 0.05685 0.05936 0.06658 0.06832 0.07306 Eigenvalues --- 0.07408 0.08526 0.08570 0.09724 0.12698 Eigenvalues --- 0.15011 0.15533 0.15743 0.15891 0.15954 Eigenvalues --- 0.15991 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16014 0.16047 0.16138 0.16792 0.18338 Eigenvalues --- 0.18979 0.19631 0.20664 0.21993 0.22194 Eigenvalues --- 0.22415 0.22910 0.23242 0.23401 0.23934 Eigenvalues --- 0.24434 0.24614 0.24809 0.24963 0.25014 Eigenvalues --- 0.25151 0.25189 0.25776 0.25925 0.27253 Eigenvalues --- 0.27781 0.29350 0.29750 0.30395 0.31309 Eigenvalues --- 0.32560 0.33508 0.34442 0.34497 0.34555 Eigenvalues --- 0.34672 0.34755 0.34820 0.35013 0.35338 Eigenvalues --- 0.35419 0.35462 0.35477 0.35494 0.35502 Eigenvalues --- 0.35682 0.35859 0.35969 0.36458 0.36679 Eigenvalues --- 0.40264 0.40398 0.41045 0.41795 0.42429 Eigenvalues --- 0.42989 0.44374 0.45507 0.45915 0.46702 Eigenvalues --- 0.46880 0.46989 0.47460 0.47653 0.48000 Eigenvalues --- 0.48085 0.48548 0.49150 0.51693 0.52434 Eigenvalues --- 0.52949 0.54187 0.54684 0.56798 0.59561 Eigenvalues --- 0.63174 0.68275 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.79460974D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82326100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 -0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 -0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 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0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 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 0.000009 0.000004 NO Predicted change in Energy=-1.713392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976213 6.694765 2 9 0 -1.996083 10.814598 2.800342 3 9 0 2.385670 9.362119 -0.037219 4 8 0 1.081141 8.426678 4.478196 5 7 0 1.112119 11.203151 5.091037 6 7 0 2.121023 10.930786 5.943351 7 7 0 2.693685 12.620078 4.554213 8 7 0 -0.489479 7.380939 6.490353 9 7 0 3.765184 4.212915 11.971176 10 6 0 3.042582 11.805239 5.581970 11 6 0 1.470631 12.207263 4.271772 12 6 0 -0.110443 10.433806 5.115694 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352722 8.342380 4.378589 15 6 0 -1.365417 7.118366 3.455845 16 6 0 -1.475689 7.893889 5.808074 17 6 0 -2.183920 7.277330 8.050172 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980342 4.693059 11.260706 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115297 6.360947 10.059320 22 6 0 0.815494 5.787390 10.908881 23 6 0 2.015232 5.282807 10.387686 24 6 0 2.268811 5.360825 9.012042 25 6 0 1.328261 5.933739 8.171156 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184629 9.290382 1.977402 28 6 0 1.298764 9.721224 0.664967 29 6 0 0.334482 10.506831 0.054044 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896215 10.438669 2.108269 32 1 0 3.999157 11.859970 6.084402 33 1 0 0.817767 12.603229 3.506333 34 1 0 0.899802 7.981509 5.328988 35 1 0 -2.211593 8.976517 4.141975 36 1 0 -2.733930 7.069891 8.956927 37 1 0 -1.029195 6.767766 10.479551 38 1 0 0.623807 5.734958 11.975141 39 1 0 3.197304 4.970249 8.609493 40 1 0 1.519212 5.987920 7.105246 41 1 0 1.957970 8.676786 2.422369 42 1 0 0.457836 10.824855 -0.975041 43 1 0 -1.571152 11.482241 0.371396 44 1 0 -0.941231 11.084643 4.838250 45 1 0 -0.252090 10.109418 6.148104 46 1 0 -0.484099 6.498939 3.637844 47 1 0 -2.259497 6.516013 3.635506 48 1 0 -1.365088 7.426626 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880616 5.595565 2.843473 0.000000 6 N 5.929242 5.180981 6.188536 3.081978 1.348521 7 N 7.626379 5.322569 5.638299 4.493404 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374072 9 N 9.342943 12.683794 13.138452 9.005811 10.160633 10 C 7.209985 5.840117 6.162439 4.059586 2.080916 11 C 6.591086 4.015312 5.244001 3.806198 1.344607 12 C 4.083925 3.010232 5.825085 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712591 3.806515 5.595228 2.956777 5.049505 16 C 1.734743 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333109 9.520158 4.973996 5.918819 18 C 2.540691 6.346392 8.771074 4.069494 5.336441 19 C 8.183348 11.567879 12.239154 7.971783 9.161679 20 C 3.979761 7.629693 9.468513 4.746037 6.046888 21 C 4.695407 8.721533 10.825987 6.070227 7.045376 22 C 6.069392 9.946165 11.621586 6.956301 7.953978 23 C 6.759371 10.210737 11.200744 6.758589 7.995035 24 C 6.292599 9.301515 9.895108 5.600516 7.130568 25 C 4.977810 7.982462 8.958199 4.462484 6.107418 26 C 5.260608 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621795 2.346560 2.647766 3.654951 28 C 7.588038 4.075698 1.342902 4.032856 4.671300 29 C 7.834921 3.615025 2.350759 4.945468 5.144014 30 C 6.921819 2.342287 3.607605 4.795734 4.706063 31 C 5.601529 1.352775 4.066060 3.684372 3.676241 32 H 7.996724 6.915255 6.805648 4.783535 3.123007 33 H 6.773503 3.408134 5.051720 4.296215 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237387 35 H 2.843255 2.285819 6.224884 3.355214 4.111651 36 H 2.447841 7.243672 10.599966 6.037770 6.842589 37 H 4.419284 8.733956 11.357572 6.574327 7.300271 38 H 6.766167 10.809418 12.671120 7.978640 8.805139 39 H 7.118210 9.740325 9.732056 5.787285 7.454972 40 H 4.921870 7.361135 7.946746 3.611210 5.605479 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112978 43 H 7.363317 2.554622 4.507585 5.765148 5.436253 44 H 4.147565 2.310564 6.148623 3.359227 2.072243 45 H 3.493733 3.840092 6.765682 2.719873 2.043210 46 H 4.204655 4.648916 5.471697 2.621517 5.175838 47 H 3.462394 4.386880 6.570146 3.939623 5.954463 48 H 4.608769 3.468552 4.877588 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428822 0.000000 9 N 9.174298 11.262320 7.627447 0.000000 10 C 1.320809 1.357195 5.733677 9.949246 0.000000 11 C 2.201495 1.321381 5.661938 11.333817 2.085491 12 C 2.431347 3.599747 3.369474 10.035816 3.469843 13 C 3.294098 4.408515 2.965740 10.002560 4.286391 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733890 6.924706 3.169298 10.357393 6.776256 16 C 4.709286 6.425940 1.304314 8.888203 5.980347 17 C 6.026522 8.034782 2.305407 7.756078 7.342364 18 C 5.239032 7.363627 1.377528 6.858529 6.544688 19 C 8.241477 10.387341 6.482332 1.162447 9.101375 20 C 5.627283 7.864353 2.461131 5.389825 6.850472 21 C 6.544140 8.796210 3.730673 4.829842 7.723936 22 C 7.267422 9.518143 4.875012 3.508292 8.339689 23 C 7.187696 9.398152 5.085759 2.591224 8.166546 24 C 6.361067 8.529333 4.248287 3.509031 7.341294 25 C 5.528297 7.723586 2.867693 4.831147 6.642085 26 C 4.020025 4.364046 4.422003 11.336532 4.649151 27 C 4.392778 4.472591 5.178353 11.502845 4.771729 28 C 5.477270 5.047315 6.527624 12.816203 5.617913 29 C 6.168906 5.503015 7.202512 13.906873 6.291076 30 C 5.910152 5.410805 6.683837 13.779426 6.198074 31 C 4.904463 4.860923 5.358900 12.560477 5.426623 32 H 2.100158 2.150233 6.354083 9.653305 1.081882 33 H 3.230263 2.148815 6.155126 12.277549 3.145610 34 H 3.250701 5.033350 1.907762 8.156677 4.390491 35 H 5.082881 6.124314 3.320606 10.941213 6.138535 36 H 6.896283 8.924543 3.349373 7.712749 8.196459 37 H 6.916049 9.122447 4.071975 5.633674 8.120456 38 H 8.100666 10.332447 5.833658 3.490685 9.141741 39 H 6.617757 8.672879 4.888205 3.492414 7.477094 40 H 5.113130 7.202268 2.520601 5.645557 6.203404 41 H 4.183828 4.542641 4.921150 10.694479 4.576755 42 H 7.116288 6.228522 8.275873 14.908415 7.115930 43 H 6.706932 6.081074 7.445289 14.692668 6.967134 44 H 3.259190 3.956116 4.080558 10.965839 4.116205 45 H 2.519570 4.185868 2.760089 9.209528 3.748490 46 H 5.634119 6.957470 2.985760 9.629472 6.661376 47 H 6.633651 7.914394 3.468603 10.539660 7.738002 48 H 6.077376 6.932103 4.175960 11.318655 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206684 4.782657 4.811812 3.912256 4.669375 18 C 6.668399 4.379655 4.264192 3.667535 4.343078 19 C 10.372449 8.959370 8.919459 8.913840 9.256544 20 C 7.384573 5.359480 5.276394 4.929843 5.474045 21 C 8.377965 6.405283 6.523203 6.142313 6.763311 22 C 9.257170 7.483820 7.588859 7.339882 7.878809 23 C 9.254680 7.671062 7.620575 7.537464 7.927704 24 C 8.365463 6.824773 6.588366 6.593487 6.867889 25 C 7.388002 5.626395 5.333135 5.231901 5.558184 26 C 3.299395 2.514436 1.523585 2.534723 2.994945 27 C 3.722113 3.582389 2.532631 3.619745 3.661445 28 C 4.383945 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350804 5.121834 5.093485 30 C 4.352962 4.392764 3.848346 4.420319 4.634645 31 C 3.662054 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626977 33 H 1.081165 2.856223 3.584153 4.860728 5.903606 34 H 4.393239 2.660799 1.921889 2.471306 3.063479 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125368 5.740529 5.871103 4.948550 5.668958 37 H 8.624024 6.561625 6.817075 6.309186 7.040485 38 H 10.097017 8.346875 8.551745 8.271211 8.857158 39 H 8.612294 7.279992 6.928629 7.069269 7.210612 40 H 6.834556 5.136146 4.614355 4.607184 4.787183 41 H 4.015229 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057645 43 H 4.999104 5.073584 4.697649 5.095491 5.347855 44 H 2.719974 1.091225 2.188401 2.810804 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066944 4.219816 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501383 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523085 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899217 9.539434 30 C 5.869057 8.214327 7.959013 12.720561 9.088494 31 C 4.527721 6.852625 6.606900 11.480716 7.760639 32 H 6.766099 7.943254 7.057131 8.899254 7.152618 33 H 5.721524 7.617204 7.213857 11.286178 8.078242 34 H 2.424905 4.172536 3.157306 7.094211 3.769956 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737687 2.728292 4.581594 2.162592 38 H 6.863060 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779524 4.033441 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050785 9.622582 13.916734 10.609860 43 H 6.514818 8.776125 8.661962 13.615659 9.866205 44 H 3.377442 5.133844 5.001949 9.873147 6.122243 45 H 2.553700 3.920530 3.531733 8.119376 4.475507 46 H 2.763881 4.792069 4.182826 8.565722 5.078432 47 H 2.689414 4.480468 4.393010 9.429886 5.578910 48 H 3.434330 5.703751 5.399355 10.234002 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030449 9.070786 9.022838 7.913536 6.703395 27 C 8.694182 9.600965 9.353258 8.130377 7.046294 28 C 10.076950 10.983915 10.711870 9.467193 8.407663 29 C 10.839567 11.846180 11.700406 10.510411 9.369539 30 C 10.323222 11.429825 11.446943 10.351615 9.121678 31 C 8.969775 10.100254 10.178811 9.135862 7.874090 32 H 7.935235 8.383766 8.106373 7.335125 6.827037 33 H 9.098260 10.062474 10.118079 9.212534 8.154954 34 H 5.102224 5.996372 5.841028 4.723035 3.529144 35 H 6.800782 8.069994 8.397526 7.540875 6.166308 36 H 2.928329 4.248923 5.272123 5.286904 4.290650 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245276 9.037409 8.658444 7.383496 6.400734 42 H 11.916882 12.912458 12.737792 11.527233 10.408342 43 H 11.054548 12.213354 12.313456 11.264006 10.001436 44 H 7.089080 8.246184 8.555596 7.777340 6.541458 45 H 5.419166 6.518026 6.812561 6.091488 4.901688 46 H 6.433538 7.420460 7.299726 6.144577 4.914776 47 H 6.773996 7.930224 8.086163 7.123705 5.812329 48 H 7.826132 8.928375 8.927835 7.816203 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619012 5.602838 6.421576 7.185127 7.198492 33 H 3.146046 3.667038 4.075619 4.067770 3.593448 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762017 4.039581 4.996677 5.053270 4.100214 36 H 7.294860 8.306591 9.594206 10.024421 9.210170 37 H 8.335689 9.140632 10.510394 11.159365 10.518573 38 H 10.050194 10.625928 12.011076 12.843950 12.381488 39 H 8.135174 8.166948 9.449430 10.585141 10.568385 40 H 5.882125 6.108435 7.447372 8.458344 8.302506 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740956 3.990376 4.928771 4.984971 4.050218 45 H 3.459902 4.486617 5.711448 6.135109 5.431128 46 H 3.321360 3.651558 4.732835 5.438464 5.221467 47 H 4.004152 4.723181 5.635486 5.956696 5.402648 48 H 2.662882 3.187415 3.923982 4.232594 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464859 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021863 4.968812 0.000000 35 H 2.829146 7.117635 4.768029 3.475604 0.000000 36 H 7.850476 8.748183 8.540571 5.215074 5.204980 37 H 9.141750 8.398345 9.278452 5.632274 6.814801 38 H 11.035875 9.143827 10.905571 7.021006 8.938998 39 H 9.430081 7.381552 9.485085 5.010780 8.078680 40 H 7.114297 6.455479 7.563498 2.741013 5.624196 41 H 3.368866 5.263990 4.229893 3.170420 4.520192 42 H 3.389600 7.965435 4.834757 6.929699 6.060203 43 H 2.135722 7.988082 4.097728 6.552744 4.572317 44 H 2.805728 5.153781 2.678466 3.641383 2.557892 45 H 4.104092 4.597998 3.787167 2.554565 3.024512 46 H 4.246282 7.404451 6.242957 2.640676 3.062152 47 H 4.424728 8.586368 6.822055 3.872561 2.512545 48 H 3.062968 7.870796 5.724470 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305599 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301487 4.958979 4.305259 0.000000 40 H 4.763255 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802596 10.084137 7.318120 5.417734 42 H 11.087430 12.242505 13.915525 11.560467 9.476998 43 H 9.722768 11.166682 13.133774 11.533016 9.224025 44 H 6.024575 7.104045 9.055590 8.290692 6.096690 45 H 4.825737 5.525574 7.338765 6.660917 4.586979 46 H 5.803479 6.868650 8.445215 6.372356 4.036988 47 H 5.371162 6.958302 8.858499 7.543647 5.157190 48 H 6.700468 8.105880 9.917541 8.081720 5.697199 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476564 5.984917 4.528539 0.000000 45 H 4.562664 7.194097 6.082345 1.772484 0.000000 46 H 3.490573 6.393708 6.056787 4.762209 4.403498 47 H 4.891592 6.870747 5.982613 4.904773 4.822384 48 H 3.550470 5.129566 4.542698 4.412414 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695757473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000009 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2956 2793. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000000502 0.000000112 2 9 0.000000290 0.000001001 0.000000588 3 9 -0.000000214 0.000000567 -0.000000022 4 8 -0.000000115 0.000000046 -0.000000116 5 7 0.000000611 -0.000000080 0.000000404 6 7 0.000000535 -0.000000464 0.000000293 7 7 0.000000832 -0.000000243 0.000000475 8 7 -0.000000227 -0.000000024 -0.000000149 9 7 -0.000000384 -0.000001985 -0.000000998 10 6 0.000000721 -0.000000722 0.000000475 11 6 0.000000608 -0.000000062 0.000000665 12 6 0.000000374 0.000000137 0.000000362 13 6 0.000000084 0.000000386 0.000000106 14 6 -0.000000128 0.000000554 0.000000132 15 6 -0.000000467 0.000000728 -0.000000137 16 6 -0.000000154 0.000000384 -0.000000037 17 6 -0.000000022 0.000000072 -0.000000074 18 6 -0.000000085 -0.000000220 -0.000000054 19 6 -0.000000527 -0.000001566 -0.000001019 20 6 -0.000000216 -0.000000535 -0.000000360 21 6 -0.000000122 -0.000000733 -0.000000472 22 6 -0.000000155 -0.000001107 -0.000000537 23 6 -0.000000297 -0.000001302 -0.000000675 24 6 -0.000000438 -0.000001082 -0.000000744 25 6 -0.000000401 -0.000000707 -0.000000508 26 6 0.000000082 0.000000541 0.000000178 27 6 -0.000000172 0.000000490 0.000000117 28 6 -0.000000110 0.000000655 0.000000217 29 6 0.000000047 0.000000996 0.000000337 30 6 0.000000125 0.000001118 0.000000532 31 6 0.000000233 0.000000826 0.000000486 32 1 0.000000802 -0.000000905 0.000000331 33 1 0.000000769 0.000000252 0.000000755 34 1 -0.000000127 -0.000000124 -0.000000097 35 1 0.000000016 0.000000780 0.000000285 36 1 -0.000000052 0.000000016 -0.000000021 37 1 0.000000014 -0.000000615 -0.000000215 38 1 -0.000000108 -0.000001249 -0.000000530 39 1 -0.000000548 -0.000001218 -0.000000865 40 1 -0.000000432 -0.000000583 -0.000000550 41 1 -0.000000209 0.000000219 -0.000000105 42 1 0.000000017 0.000001164 0.000000400 43 1 0.000000249 0.000001361 0.000000678 44 1 0.000000529 0.000000367 0.000000592 45 1 0.000000412 0.000000034 0.000000328 46 1 -0.000000577 0.000000512 -0.000000316 47 1 -0.000000573 0.000000893 -0.000000183 48 1 -0.000000469 0.000000925 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000032 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 1.14D-11 DEPred=-1.71D-12 R=-6.64D+00 Trust test=-6.64D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00294 0.00324 0.00407 0.00741 Eigenvalues --- 0.00844 0.00957 0.01148 0.01348 0.01632 Eigenvalues --- 0.01805 0.01900 0.02051 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02185 0.02189 Eigenvalues --- 0.02194 0.02210 0.02218 0.02222 0.02237 Eigenvalues --- 0.02244 0.02262 0.02267 0.02299 0.02426 Eigenvalues --- 0.02481 0.02500 0.03237 0.04604 0.04697 Eigenvalues --- 0.04931 0.05079 0.05446 0.05550 0.05606 Eigenvalues --- 0.05707 0.05935 0.06662 0.06832 0.07311 Eigenvalues --- 0.07408 0.08542 0.08573 0.09743 0.12688 Eigenvalues --- 0.14973 0.15535 0.15749 0.15905 0.15954 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16014 0.16048 0.16139 0.16794 0.18374 Eigenvalues --- 0.18977 0.19597 0.20654 0.22003 0.22215 Eigenvalues --- 0.22454 0.22908 0.23235 0.23402 0.23933 Eigenvalues --- 0.24434 0.24613 0.24814 0.24962 0.25016 Eigenvalues --- 0.25160 0.25196 0.25775 0.25945 0.27249 Eigenvalues --- 0.27771 0.29355 0.29747 0.30374 0.31294 Eigenvalues --- 0.32568 0.33506 0.34445 0.34500 0.34553 Eigenvalues --- 0.34671 0.34764 0.34824 0.35015 0.35338 Eigenvalues --- 0.35419 0.35462 0.35476 0.35495 0.35502 Eigenvalues --- 0.35682 0.35857 0.35970 0.36459 0.36720 Eigenvalues --- 0.40271 0.40397 0.41022 0.41797 0.42431 Eigenvalues --- 0.43007 0.44364 0.45506 0.45970 0.46715 Eigenvalues --- 0.46899 0.46991 0.47454 0.47668 0.48008 Eigenvalues --- 0.48086 0.48545 0.49150 0.51701 0.52429 Eigenvalues --- 0.52937 0.54169 0.54706 0.56777 0.59557 Eigenvalues --- 0.63121 0.68293 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.10445758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84007614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91257 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.669510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976215 6.694763 2 9 0 -1.996082 10.814593 2.800343 3 9 0 2.385680 9.362134 -0.037214 4 8 0 1.081145 8.426674 4.478195 5 7 0 1.112112 11.203153 5.091037 6 7 0 2.121029 10.930784 5.943334 7 7 0 2.693659 12.620103 4.554215 8 7 0 -0.489478 7.380930 6.490349 9 7 0 3.765176 4.212906 11.971179 10 6 0 3.042576 11.805251 5.581956 11 6 0 1.470605 12.207282 4.271783 12 6 0 -0.110444 10.433799 5.115698 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365409 7.118359 3.455841 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183917 7.277333 8.050172 18 6 0 -0.864558 7.032006 7.769079 19 6 0 2.980336 4.693052 11.260709 20 6 0 0.123024 6.437690 8.679482 21 6 0 -0.115281 6.360981 10.059324 22 6 0 0.815508 5.787423 10.908887 23 6 0 2.015227 5.282801 10.387688 24 6 0 2.268791 5.360782 9.012039 25 6 0 1.328244 5.933699 8.171151 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977405 28 6 0 1.298772 9.721233 0.664971 29 6 0 0.334488 10.506839 0.054048 30 6 0 -0.784004 10.869556 0.796807 31 6 0 -0.896212 10.438668 2.108270 32 1 0 3.999156 11.859983 6.084376 33 1 0 0.817728 12.603253 3.506359 34 1 0 0.899806 7.981503 5.328986 35 1 0 -2.211590 8.976508 4.141970 36 1 0 -2.733926 7.069898 8.956927 37 1 0 -1.029164 6.767832 10.479557 38 1 0 0.623834 5.735020 11.975150 39 1 0 3.197270 4.970176 8.609487 40 1 0 1.519182 5.987852 7.105237 41 1 0 1.957977 8.676792 2.422371 42 1 0 0.457844 10.824867 -0.975036 43 1 0 -1.571149 11.482243 0.371400 44 1 0 -0.941238 11.084631 4.838259 45 1 0 -0.252084 10.109407 6.148107 46 1 0 -0.484090 6.498933 3.637842 47 1 0 -2.259488 6.516004 3.635500 48 1 0 -1.365076 7.426619 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792266 0.000000 5 N 5.440882 3.880610 5.595560 2.843478 0.000000 6 N 5.929244 5.180975 6.188511 3.081973 1.348521 7 N 7.626370 5.322556 5.638300 4.493420 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342942 12.683793 13.138457 9.005814 10.160643 10 C 7.209985 5.840107 6.162419 4.059591 2.080916 11 C 6.591072 4.015301 5.244014 3.806215 1.344607 12 C 4.083914 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712597 3.806517 5.595232 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333103 9.520159 4.973995 5.918813 18 C 2.540692 6.346389 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239159 7.971785 9.161688 20 C 3.979761 7.629691 9.468515 4.746037 6.046890 21 C 4.695408 8.721518 10.825978 6.070216 7.045353 22 C 6.069392 9.946153 11.621580 6.956292 7.953960 23 C 6.759370 10.210736 11.200749 6.758591 7.995042 24 C 6.292597 9.301525 9.895123 5.600530 7.130600 25 C 4.977809 7.982472 8.958214 4.462500 6.107451 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621794 2.346560 2.647765 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671294 29 C 7.834919 3.615025 2.350759 4.945468 5.144007 30 C 6.921815 2.342287 3.607605 4.795734 4.706055 31 C 5.601525 1.352775 4.066060 3.684372 3.676234 32 H 7.996727 6.915244 6.805617 4.783536 3.123007 33 H 6.773482 3.408121 5.051756 4.296238 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447842 7.243666 10.599967 6.037768 6.842581 37 H 4.419285 8.733930 11.357554 6.574306 7.300225 38 H 6.766168 10.809399 12.671107 7.978626 8.805107 39 H 7.118209 9.740343 9.732082 5.787309 7.455024 40 H 4.921868 7.361157 7.946773 3.611244 5.605539 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868626 4.502815 2.595313 5.989787 6.112970 43 H 7.363312 2.554621 4.507585 5.765148 5.436245 44 H 4.147545 2.310567 6.148627 3.359227 2.072243 45 H 3.493726 3.840097 6.765679 2.719870 2.043210 46 H 4.204660 4.648919 5.471704 2.621515 5.175841 47 H 3.462403 4.386882 6.570150 3.939622 5.954464 48 H 4.608775 3.468557 4.877591 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428834 0.000000 9 N 9.174313 11.262347 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949273 0.000000 11 C 2.201495 1.321381 5.661946 11.333834 2.085490 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294093 4.408519 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044542 5.723481 15 C 5.733887 6.924712 3.169297 10.357391 6.776256 16 C 4.709292 6.425944 1.304314 8.888203 5.980354 17 C 6.026527 8.034777 2.305407 7.756076 7.342367 18 C 5.239040 7.363632 1.377528 6.858529 6.544698 19 C 8.241492 10.387366 6.482332 1.162447 9.101400 20 C 5.627293 7.864364 2.461131 5.389824 6.850487 21 C 6.544123 8.796191 3.730670 4.829842 7.723921 22 C 7.267411 9.518131 4.875010 3.508292 8.339681 23 C 7.187711 9.398173 5.085758 2.591224 8.166569 24 C 6.361109 8.529387 4.248289 3.509031 7.341348 25 C 5.528340 7.723638 2.867697 4.831147 6.642138 26 C 4.020012 4.364045 4.422004 11.336534 4.649140 27 C 4.392759 4.472594 5.178354 11.502849 4.771715 28 C 5.477248 5.047313 6.527625 12.816207 5.617893 29 C 6.168885 5.503005 7.202513 13.906876 6.291055 30 C 5.910136 5.410792 6.683837 13.779427 6.198055 31 C 4.904451 4.860913 5.358900 12.560478 5.426609 32 H 2.100158 2.150233 6.354098 9.653340 1.081882 33 H 3.230262 2.148814 6.155132 12.277563 3.145609 34 H 3.250703 5.033367 1.907764 8.156678 4.390501 35 H 5.082882 6.124311 3.320606 10.941213 6.138534 36 H 6.896287 8.924535 3.349372 7.712745 8.196461 37 H 6.916010 9.122399 4.071969 5.633674 8.120416 38 H 8.100640 10.332416 5.833654 3.490685 9.141715 39 H 6.617818 8.672960 4.888209 3.492413 7.477174 40 H 5.113200 7.202351 2.520608 5.645557 6.203486 41 H 4.183808 4.542651 4.921152 10.694484 4.576744 42 H 7.116266 6.228511 8.275874 14.908419 7.115907 43 H 6.706917 6.081057 7.445289 14.692669 6.967114 44 H 3.259193 3.956113 4.080550 10.965833 4.116206 45 H 2.519574 4.185867 2.760086 9.209521 3.748492 46 H 5.634115 6.957481 2.985757 9.629470 6.661379 47 H 6.633650 7.914399 3.468602 10.539658 7.738004 48 H 6.077369 6.932106 4.175958 11.318652 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782646 4.811809 3.912256 4.669380 18 C 6.668399 4.379648 4.264189 3.667535 4.343079 19 C 10.372464 8.959367 8.919460 8.913839 9.256542 20 C 7.384577 5.359474 5.276393 4.929843 5.474045 21 C 8.377941 6.405256 6.523189 6.142309 6.763315 22 C 9.257152 7.483798 7.588848 7.339878 7.878812 23 C 9.254692 7.671058 7.620574 7.537463 7.927703 24 C 8.365505 6.824788 6.588378 6.593490 6.867883 25 C 7.388043 5.626413 5.333149 5.231905 5.558177 26 C 3.299401 2.514436 1.523585 2.534723 2.994948 27 C 3.722126 3.582388 2.532630 3.619746 3.661449 28 C 4.383955 4.722564 3.806927 4.766822 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856222 3.584165 4.860732 5.903617 34 H 4.393255 2.660799 1.921889 2.471306 3.063477 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125354 5.740517 5.871099 4.948550 5.668963 37 H 8.623973 6.561581 6.817051 6.309178 7.040491 38 H 10.096982 8.346842 8.551728 8.271206 8.857164 39 H 8.612360 7.280022 6.928650 7.069275 7.210603 40 H 6.834627 5.136184 4.614383 4.607191 4.787171 41 H 4.015247 3.823539 2.724450 3.859963 3.813354 42 H 5.519589 6.129675 5.434664 6.172695 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025830 2.501382 3.715934 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230355 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983878 8.545986 12.899220 9.539434 30 C 5.869056 8.214324 7.959011 12.720562 9.088493 31 C 4.527719 6.852621 6.606898 11.480716 7.760637 32 H 6.766107 7.943263 7.057145 8.899287 7.152638 33 H 5.721521 7.617186 7.213852 11.286191 8.078242 34 H 2.424906 4.172536 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825988 2.737692 2.728291 4.581594 2.162592 38 H 6.863057 5.066325 4.646345 2.673804 3.406756 39 H 6.183246 5.881580 4.632050 2.674478 3.407269 40 H 3.779528 4.033436 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050784 9.622582 13.916737 10.609860 43 H 6.514817 8.776121 8.661959 13.615660 9.866204 44 H 3.377432 5.133824 5.001935 9.873140 6.122231 45 H 2.553699 3.920519 3.531724 8.119368 4.475497 46 H 2.763881 4.792073 4.182827 8.565719 5.078432 47 H 2.689416 4.480476 4.393013 9.429885 5.578912 48 H 3.434330 5.703755 5.399356 10.234000 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030437 9.070776 9.022839 7.913548 6.703408 27 C 8.694172 9.600957 9.353261 8.130391 7.046309 28 C 10.076940 10.983907 10.711873 9.467207 8.407677 29 C 10.839556 11.846171 11.700408 10.510424 9.369553 30 C 10.323209 11.429815 11.446944 10.351627 9.121690 31 C 8.969762 10.100243 10.178811 9.135873 7.874101 32 H 7.935227 8.383764 8.106403 7.335188 6.827096 33 H 9.098231 10.062453 10.118088 9.212572 8.154990 34 H 5.102214 5.996364 5.841029 4.723047 3.529159 35 H 6.800777 8.069990 8.397526 7.540879 6.166312 36 H 2.928334 4.248925 5.272120 5.286898 4.290643 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245267 9.037402 8.658448 7.383512 6.400750 42 H 11.916872 12.912450 12.737795 11.527246 10.408355 43 H 11.054535 12.213343 12.313456 11.264016 10.001447 44 H 7.089047 8.246156 8.555587 7.777350 6.541469 45 H 5.419135 6.518000 6.812552 6.091499 4.901702 46 H 6.433543 7.420464 7.299724 6.144569 4.914767 47 H 6.774007 7.930233 8.086163 7.123694 5.812318 48 H 7.826134 8.928377 8.927834 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185099 7.198469 33 H 3.146064 3.667069 4.075650 4.067790 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335666 9.140612 10.510374 11.159343 10.518550 38 H 10.050177 10.625914 12.011062 12.843934 12.381471 39 H 8.135196 8.166973 9.449454 10.585164 10.568406 40 H 5.882151 6.108463 7.447399 8.458369 8.302529 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187417 3.923986 4.232599 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021871 4.968831 0.000000 35 H 2.829146 7.117636 4.768023 3.475604 0.000000 36 H 7.850472 8.748192 8.540548 5.215073 5.204979 37 H 9.141726 8.398310 9.278396 5.632256 6.814792 38 H 11.035858 9.143806 10.905533 7.020993 8.938992 39 H 9.430102 7.381642 9.485147 5.010800 8.078686 40 H 7.114321 6.455567 7.563563 2.741047 5.624204 41 H 3.368866 5.263972 4.229928 3.170420 4.520192 42 H 3.389600 7.965404 4.834777 6.929699 6.060202 43 H 2.135722 7.988059 4.097726 6.552745 4.572316 44 H 2.805732 5.153782 2.678457 3.641381 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024518 46 H 4.246286 7.404451 6.242976 2.640673 3.062152 47 H 4.424730 8.586369 6.822062 3.872560 2.512545 48 H 3.062972 7.870789 5.724485 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305614 0.000000 38 H 4.708091 2.456807 0.000000 39 H 6.301479 4.958980 4.305259 0.000000 40 H 4.763245 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802578 10.084124 7.318146 5.417765 42 H 11.087428 12.242484 13.915509 11.560490 9.477022 43 H 9.722764 11.166659 13.133756 11.533036 9.224047 44 H 6.024554 7.103994 9.055551 8.290716 6.096721 45 H 4.825726 5.525526 7.338728 6.660941 4.587014 46 H 5.803484 6.868659 8.445221 6.372344 4.036970 47 H 5.371171 6.958321 8.858513 7.543630 5.157167 48 H 6.700473 8.105884 9.917545 8.081713 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490578 6.393715 6.056792 4.762207 4.403497 47 H 4.891594 6.870751 5.982615 4.904769 4.822387 48 H 3.550470 5.129571 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694810578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3099 768. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000459 0.000000230 2 9 0.000000336 0.000000976 0.000000618 3 9 -0.000000233 0.000000559 0.000000005 4 8 -0.000000039 -0.000000019 -0.000000073 5 7 0.000000481 -0.000000161 0.000000551 6 7 0.000000514 -0.000000437 0.000000247 7 7 0.000000960 -0.000000370 0.000000682 8 7 -0.000000089 -0.000000024 -0.000000216 9 7 -0.000000480 -0.000001930 -0.000001081 10 6 0.000000719 -0.000000536 0.000000335 11 6 0.000000735 -0.000000121 0.000000553 12 6 0.000000437 0.000000201 0.000000371 13 6 0.000000034 0.000000358 0.000000177 14 6 -0.000000123 0.000000489 0.000000042 15 6 -0.000000442 0.000000792 -0.000000118 16 6 -0.000000099 0.000000324 0.000000166 17 6 -0.000000183 0.000000088 0.000000003 18 6 -0.000000206 -0.000000051 -0.000000363 19 6 -0.000000488 -0.000001576 -0.000000992 20 6 -0.000000205 -0.000000569 -0.000000421 21 6 -0.000000120 -0.000000759 -0.000000177 22 6 -0.000000077 -0.000001187 -0.000000586 23 6 -0.000000281 -0.000001306 -0.000000691 24 6 -0.000000418 -0.000001068 -0.000000552 25 6 -0.000000276 -0.000000753 -0.000000611 26 6 -0.000000023 0.000000568 0.000000272 27 6 -0.000000022 0.000000420 0.000000047 28 6 -0.000000127 0.000000708 0.000000075 29 6 0.000000026 0.000000991 0.000000387 30 6 0.000000190 0.000001083 0.000000525 31 6 0.000000071 0.000000937 0.000000404 32 1 0.000000750 -0.000000911 0.000000338 33 1 0.000000704 0.000000289 0.000000648 34 1 -0.000000134 -0.000000134 -0.000000103 35 1 -0.000000022 0.000000813 0.000000256 36 1 -0.000000076 0.000000014 -0.000000047 37 1 -0.000000040 -0.000000639 -0.000000225 38 1 -0.000000145 -0.000001268 -0.000000572 39 1 -0.000000555 -0.000001171 -0.000000889 40 1 -0.000000421 -0.000000530 -0.000000579 41 1 -0.000000191 0.000000196 -0.000000082 42 1 0.000000012 0.000001152 0.000000429 43 1 0.000000270 0.000001343 0.000000693 44 1 0.000000492 0.000000423 0.000000565 45 1 0.000000393 -0.000000034 0.000000323 46 1 -0.000000570 0.000000519 -0.000000304 47 1 -0.000000572 0.000000911 -0.000000168 48 1 -0.000000465 0.000000941 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000570 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 0.000000046 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= 5.00D-11 DEPred=-9.67D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00303 0.00324 0.00409 0.00738 Eigenvalues --- 0.00847 0.00952 0.01127 0.01359 0.01631 Eigenvalues --- 0.01806 0.01899 0.02049 0.02074 0.02079 Eigenvalues --- 0.02139 0.02148 0.02181 0.02186 0.02191 Eigenvalues --- 0.02194 0.02211 0.02218 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02299 0.02423 Eigenvalues --- 0.02481 0.02500 0.03234 0.04605 0.04698 Eigenvalues --- 0.04879 0.05070 0.05445 0.05552 0.05604 Eigenvalues --- 0.05663 0.05939 0.06667 0.06835 0.07302 Eigenvalues --- 0.07418 0.08541 0.08572 0.09732 0.12698 Eigenvalues --- 0.15019 0.15534 0.15747 0.15883 0.15954 Eigenvalues --- 0.15989 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16015 0.16049 0.16143 0.16805 0.18330 Eigenvalues --- 0.18957 0.19600 0.20667 0.21991 0.22167 Eigenvalues --- 0.22398 0.22910 0.23236 0.23403 0.23940 Eigenvalues --- 0.24434 0.24623 0.24821 0.24959 0.25020 Eigenvalues --- 0.25176 0.25202 0.25778 0.25923 0.27305 Eigenvalues --- 0.27787 0.29370 0.29755 0.30390 0.31297 Eigenvalues --- 0.32570 0.33523 0.34444 0.34500 0.34553 Eigenvalues --- 0.34668 0.34768 0.34827 0.35037 0.35338 Eigenvalues --- 0.35419 0.35463 0.35480 0.35496 0.35503 Eigenvalues --- 0.35681 0.35862 0.35970 0.36463 0.36727 Eigenvalues --- 0.40269 0.40387 0.40978 0.41804 0.42430 Eigenvalues --- 0.42989 0.44385 0.45507 0.45945 0.46724 Eigenvalues --- 0.46892 0.46989 0.47468 0.47676 0.48028 Eigenvalues --- 0.48089 0.48560 0.49131 0.51624 0.52372 Eigenvalues --- 0.53000 0.54159 0.54700 0.56782 0.59558 Eigenvalues --- 0.63168 0.68279 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.85320203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82427037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 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1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.522010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976217 6.694767 2 9 0 -1.996083 10.814599 2.800342 3 9 0 2.385667 9.362113 -0.037221 4 8 0 1.081142 8.426681 4.478198 5 7 0 1.112120 11.203153 5.091036 6 7 0 2.121022 10.930790 5.943352 7 7 0 2.693689 12.620077 4.554211 8 7 0 -0.489478 7.380941 6.490354 9 7 0 3.765183 4.212910 11.971174 10 6 0 3.042582 11.805242 5.581972 11 6 0 1.470636 12.207263 4.271768 12 6 0 -0.110443 10.433810 5.115693 13 6 0 -0.055380 9.193672 4.183585 14 6 0 -1.352722 8.342383 4.378590 15 6 0 -1.365416 7.118368 3.455847 16 6 0 -1.475689 7.893893 5.808076 17 6 0 -2.183920 7.277331 8.050174 18 6 0 -0.864560 7.032010 7.769082 19 6 0 2.980341 4.693056 11.260705 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115301 6.360937 10.059320 22 6 0 0.815490 5.787378 10.908880 23 6 0 2.015231 5.282804 10.387686 24 6 0 2.268814 5.360832 9.012043 25 6 0 1.328265 5.933747 8.171157 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298762 9.721220 0.664965 29 6 0 0.334479 10.506826 0.054042 30 6 0 -0.784010 10.869550 0.796802 31 6 0 -0.896215 10.438668 2.108268 32 1 0 3.999156 11.859973 6.084406 33 1 0 0.817774 12.603226 3.506326 34 1 0 0.899803 7.981512 5.328989 35 1 0 -2.211592 8.976519 4.141976 36 1 0 -2.733930 7.069892 8.956927 37 1 0 -1.029202 6.767749 10.479551 38 1 0 0.623799 5.734938 11.975139 39 1 0 3.197310 4.970263 8.609494 40 1 0 1.519219 5.987936 7.105248 41 1 0 1.957969 8.676785 2.422369 42 1 0 0.457832 10.824849 -0.975044 43 1 0 -1.571154 11.482237 0.371394 44 1 0 -0.941231 11.084647 4.838248 45 1 0 -0.252090 10.109423 6.148103 46 1 0 -0.484098 6.498940 3.637848 47 1 0 -2.259496 6.516015 3.635510 48 1 0 -1.365087 7.426626 2.407481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792268 0.000000 5 N 5.440891 3.880616 5.595567 2.843471 0.000000 6 N 5.929241 5.180981 6.188541 3.081978 1.348521 7 N 7.626380 5.322571 5.638302 4.493402 2.190254 8 N 2.553723 5.260804 7.402753 2.758477 4.374073 9 N 9.342942 12.683795 13.138452 9.005811 10.160637 10 C 7.209985 5.840119 6.162446 4.059586 2.080917 11 C 6.591088 4.015314 5.244001 3.806194 1.344607 12 C 4.083926 3.010231 5.825086 2.419678 1.444700 13 C 4.031224 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874929 2.437359 3.842789 15 C 3.712591 3.806515 5.595226 2.956777 5.049505 16 C 1.734743 4.224666 7.157740 2.930840 4.261702 17 C 1.713113 6.333110 9.520157 4.973997 5.918822 18 C 2.540691 6.346393 8.771073 4.069494 5.336443 19 C 8.183348 11.567880 12.239153 7.971783 9.161683 20 C 3.979761 7.629694 9.468513 4.746037 6.046891 21 C 4.695407 8.721537 10.825989 6.070230 7.045386 22 C 6.069392 9.946169 11.621588 6.956304 7.953988 23 C 6.759371 10.210739 11.200744 6.758590 7.995039 24 C 6.292599 9.301514 9.895105 5.600514 7.130565 25 C 4.977810 7.982460 8.958196 4.462481 6.107414 26 C 5.260608 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346560 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032857 4.671302 29 C 7.834920 3.615025 2.350759 4.945469 5.144016 30 C 6.921818 2.342288 3.607605 4.795735 4.706064 31 C 5.601529 1.352775 4.066060 3.684372 3.676242 32 H 7.996722 6.915257 6.805658 4.783535 3.123007 33 H 6.773507 3.408136 5.051715 4.296210 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243673 10.599965 6.037770 6.842592 37 H 4.419284 8.733963 11.357577 6.574332 7.300285 38 H 6.766167 10.809424 12.671124 7.978645 8.805152 39 H 7.118211 9.740321 9.732051 5.787280 7.454964 40 H 4.921871 7.361130 7.946740 3.611202 5.605468 41 H 6.555467 4.510836 2.588858 2.248958 3.770913 42 H 8.868627 4.502815 2.595313 5.989788 6.112980 43 H 7.363316 2.554622 4.507585 5.765148 5.436255 44 H 4.147568 2.310563 6.148623 3.359228 2.072244 45 H 3.493733 3.840090 6.765683 2.719873 2.043209 46 H 4.204654 4.648916 5.471695 2.621516 5.175837 47 H 3.462393 4.386880 6.570142 3.939623 5.954462 48 H 4.608769 3.468553 4.877585 3.357382 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428822 0.000000 9 N 9.174302 11.262322 7.627447 0.000000 10 C 1.320809 1.357195 5.733676 9.949249 0.000000 11 C 2.201494 1.321381 5.661939 11.333820 2.085491 12 C 2.431346 3.599748 3.369476 10.035821 3.469843 13 C 3.294099 4.408514 2.965740 10.002561 4.286392 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733890 6.924705 3.169297 10.357390 6.776256 16 C 4.709285 6.425940 1.304314 8.888202 5.980346 17 C 6.026523 8.034784 2.305407 7.756078 7.342365 18 C 5.239033 7.363628 1.377528 6.858529 6.544688 19 C 8.241480 10.387344 6.482331 1.162447 9.101377 20 C 5.627285 7.864355 2.461130 5.389824 6.850473 21 C 6.544149 8.796220 3.730674 4.829841 7.723945 22 C 7.267432 9.518152 4.875013 3.508291 8.339698 23 C 7.187700 9.398155 5.085758 2.591224 8.166549 24 C 6.361064 8.529328 4.248286 3.509031 7.341289 25 C 5.528292 7.723580 2.867692 4.831147 6.642079 26 C 4.020028 4.364047 4.422004 11.336533 4.649154 27 C 4.392783 4.472593 5.178352 11.502845 4.771734 28 C 5.477275 5.047319 6.527624 12.816203 5.617919 29 C 6.168910 5.503019 7.202512 13.906874 6.291082 30 C 5.910155 5.410809 6.683837 13.779426 6.198078 31 C 4.904465 4.860925 5.358900 12.560478 5.426626 32 H 2.100158 2.150233 6.354082 9.653308 1.081882 33 H 3.230262 2.148815 6.155127 12.277552 3.145610 34 H 3.250702 5.033349 1.907762 8.156677 4.390492 35 H 5.082881 6.124316 3.320606 10.941213 6.138535 36 H 6.896284 8.924546 3.349373 7.712749 8.196460 37 H 6.916063 9.122462 4.071977 5.633673 8.120471 38 H 8.100679 10.332461 5.833659 3.490684 9.141755 39 H 6.617749 8.672867 4.888204 3.492414 7.477083 40 H 5.113118 7.202254 2.520599 5.645557 6.203390 41 H 4.183833 4.542642 4.921150 10.694479 4.576759 42 H 7.116293 6.228527 8.275872 14.908415 7.115937 43 H 6.706935 6.081079 7.445289 14.692668 6.967138 44 H 3.259190 3.956117 4.080561 10.965844 4.116205 45 H 2.519568 4.185868 2.760091 9.209533 3.748489 46 H 5.634119 6.957469 2.985758 9.629468 6.661376 47 H 6.633650 7.914394 3.468602 10.539656 7.738002 48 H 6.077377 6.932103 4.175959 11.318651 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965547 2.519062 1.503228 2.479230 17 C 7.206688 4.782660 4.811813 3.912256 4.669374 18 C 6.668401 4.379658 4.264192 3.667535 4.343076 19 C 10.372452 8.959374 8.919460 8.913839 9.256541 20 C 7.384575 5.359484 5.276396 4.929843 5.474043 21 C 8.377975 6.405292 6.523207 6.142314 6.763308 22 C 9.257180 7.483829 7.588863 7.339882 7.878806 23 C 9.254683 7.671066 7.620576 7.537463 7.927701 24 C 8.365459 6.824772 6.588364 6.593486 6.867887 25 C 7.387997 5.626394 5.333133 5.231900 5.558182 26 C 3.299395 2.514436 1.523585 2.534722 2.994944 27 C 3.722112 3.582389 2.532631 3.619744 3.661443 28 C 4.383945 4.722565 3.806928 4.766820 4.654214 29 C 4.687382 5.081692 4.350803 5.121833 5.093483 30 C 4.352963 4.392764 3.848346 4.420318 4.634644 31 C 3.662055 3.108387 2.562023 3.123647 3.613933 32 H 3.130444 4.456585 5.211674 6.627657 7.626977 33 H 1.081165 2.856224 3.584151 4.860728 5.903603 34 H 4.393238 2.660801 1.921889 2.471306 3.063477 35 H 4.900342 2.736175 2.167519 1.093514 2.153952 36 H 8.125372 5.740532 5.871104 4.948549 5.668956 37 H 8.624040 6.561638 6.817082 6.309188 7.040482 38 H 10.097031 8.346886 8.551750 8.271212 8.857154 39 H 8.612284 7.279988 6.928625 7.069267 7.210611 40 H 6.834544 5.136139 4.614349 4.607182 4.787183 41 H 4.015227 3.823541 2.724451 3.859961 3.813349 42 H 5.519590 6.129675 5.434664 6.172693 6.057642 43 H 4.999106 5.073583 4.697649 5.095490 5.347854 44 H 2.719975 1.091225 2.188402 2.810805 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066942 4.219816 2.782662 2.168291 1.092490 47 H 6.834399 4.707281 3.511176 2.170260 1.092926 48 H 5.862711 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534367 1.468798 4.227378 0.000000 21 C 4.719500 3.025827 2.501383 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860734 6.240695 5.749565 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523085 7.898119 11.848200 8.740504 29 C 6.573662 8.983879 8.545986 12.899217 9.539434 30 C 5.869056 8.214328 7.959013 12.720561 9.088495 31 C 4.527720 6.852625 6.606900 11.480717 7.760640 32 H 6.766097 7.943253 7.057130 8.899256 7.152619 33 H 5.721524 7.617209 7.213860 11.286181 8.078245 34 H 2.424904 4.172536 3.157306 7.094211 3.769957 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825994 2.737685 2.728293 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407269 40 H 3.779523 4.033442 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050785 9.622581 13.916734 10.609860 43 H 6.514817 8.776125 8.661962 13.615660 9.866206 44 H 3.377444 5.133848 5.001953 9.873152 6.122248 45 H 2.553700 3.920534 3.531736 8.119381 4.475512 46 H 2.763881 4.792067 4.182823 8.565717 5.078429 47 H 2.689414 4.480465 4.393008 9.429882 5.578907 48 H 3.434330 5.703750 5.399354 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030453 9.070790 9.022839 7.913534 6.703392 27 C 8.694185 9.600968 9.353258 8.130375 7.046291 28 C 10.076953 10.983918 10.711870 9.467190 8.407659 29 C 10.839570 11.846183 11.700407 10.510408 9.369536 30 C 10.323226 11.429828 11.446944 10.351613 9.121675 31 C 8.969779 10.100257 10.178812 9.135860 7.874087 32 H 7.935244 8.383775 8.106375 7.335119 6.827030 33 H 9.098271 10.062484 10.118082 9.212530 8.154949 34 H 5.102227 5.996375 5.841028 4.723033 3.529141 35 H 6.800784 8.069995 8.397526 7.540874 6.166307 36 H 2.928328 4.248922 5.272123 5.286906 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245279 9.037411 8.658444 7.383494 6.400730 42 H 11.916885 12.912461 12.737793 11.527230 10.408338 43 H 11.054552 12.213357 12.313457 11.264003 10.001434 44 H 7.089089 8.246193 8.555601 7.777340 6.541457 45 H 5.419177 6.518036 6.812566 6.091488 4.901687 46 H 6.433534 7.420456 7.299723 6.144575 4.914774 47 H 6.773991 7.930218 8.086160 7.123703 5.812328 48 H 7.826129 8.928373 8.927833 7.816200 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619015 5.602844 6.421584 7.185134 7.198498 33 H 3.146043 3.667033 4.075615 4.067767 3.593447 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294861 8.306591 9.594206 10.024421 9.210170 37 H 8.335695 9.140637 10.510400 11.159371 10.518579 38 H 10.050199 10.625933 12.011080 12.843954 12.381493 39 H 8.135170 8.166943 9.449425 10.585136 10.568380 40 H 5.882118 6.108428 7.447365 8.458337 8.302500 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740956 3.990377 4.928772 4.984971 4.050218 45 H 3.459902 4.486617 5.711448 6.135109 5.431128 46 H 3.321359 3.651557 4.732833 5.438463 5.221466 47 H 4.004151 4.723179 5.635484 5.956693 5.402646 48 H 2.662880 3.187412 3.923979 4.232591 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464862 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021863 4.968810 0.000000 35 H 2.829146 7.117636 4.768031 3.475603 0.000000 36 H 7.850477 8.748183 8.540576 5.215074 5.204980 37 H 9.141756 8.398359 9.278469 5.632279 6.814804 38 H 11.035881 9.143840 10.905586 7.021010 8.939000 39 H 9.430077 7.381540 9.485075 5.010776 8.078678 40 H 7.114291 6.455465 7.563486 2.741006 5.624194 41 H 3.368866 5.263996 4.229888 3.170420 4.520192 42 H 3.389600 7.965443 4.834755 6.929699 6.060202 43 H 2.135722 7.988088 4.097729 6.552744 4.572317 44 H 2.805727 5.153781 2.678468 3.641385 2.557894 45 H 4.104091 4.597997 3.787169 2.554567 3.024511 46 H 4.246281 7.404451 6.242953 2.640674 3.062152 47 H 4.424727 8.586368 6.822054 3.872560 2.512545 48 H 3.062967 7.870797 5.724467 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305595 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802602 10.084141 7.318114 5.417727 42 H 11.087430 12.242510 13.915529 11.560462 9.476992 43 H 9.722768 11.166689 13.133779 11.533012 9.224019 44 H 6.024579 7.104059 9.055602 8.290689 6.096685 45 H 4.825741 5.525589 7.338777 6.660914 4.586972 46 H 5.803477 6.868646 8.445210 6.372354 4.036988 47 H 5.371159 6.958296 8.858492 7.543647 5.157192 48 H 6.700466 8.105878 9.917538 8.081718 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984917 4.528539 0.000000 45 H 4.562665 7.194097 6.082344 1.772484 0.000000 46 H 3.490571 6.393706 6.056786 4.762209 4.403498 47 H 4.891590 6.870744 5.982611 4.904774 4.822384 48 H 3.550467 5.129563 4.542697 4.412415 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695120724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000033 -0.000005 0.000010 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2353 1316. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 0.000000499 0.000000085 2 9 0.000000276 0.000001008 0.000000555 3 9 -0.000000219 0.000000577 -0.000000023 4 8 -0.000000082 0.000000080 -0.000000247 5 7 0.000000645 0.000000053 0.000000209 6 7 0.000000668 -0.000000494 0.000000559 7 7 0.000000604 -0.000000351 0.000000373 8 7 -0.000000269 0.000000046 -0.000000094 9 7 -0.000000396 -0.000001977 -0.000001014 10 6 0.000000695 -0.000000790 0.000000448 11 6 0.000000670 0.000000120 0.000000692 12 6 0.000000410 -0.000000009 0.000000331 13 6 0.000000098 0.000000422 0.000000119 14 6 -0.000000137 0.000000539 0.000000149 15 6 -0.000000474 0.000000688 -0.000000116 16 6 -0.000000216 0.000000353 -0.000000178 17 6 0.000000052 0.000000133 -0.000000157 18 6 -0.000000092 -0.000000399 0.000000149 19 6 -0.000000396 -0.000001651 -0.000000895 20 6 -0.000000215 -0.000000498 -0.000000341 21 6 -0.000000138 -0.000000738 -0.000000590 22 6 -0.000000178 -0.000001059 -0.000000545 23 6 -0.000000362 -0.000001266 -0.000000685 24 6 -0.000000477 -0.000001079 -0.000000855 25 6 -0.000000416 -0.000000685 -0.000000466 26 6 0.000000138 0.000000521 0.000000185 27 6 -0.000000138 0.000000480 0.000000087 28 6 -0.000000132 0.000000644 0.000000264 29 6 0.000000059 0.000000997 0.000000327 30 6 0.000000128 0.000001117 0.000000519 31 6 0.000000179 0.000000888 0.000000476 32 1 0.000000804 -0.000000910 0.000000337 33 1 0.000000796 0.000000229 0.000000816 34 1 -0.000000176 -0.000000117 -0.000000010 35 1 0.000000028 0.000000801 0.000000303 36 1 -0.000000014 0.000000027 -0.000000015 37 1 0.000000028 -0.000000607 -0.000000215 38 1 -0.000000096 -0.000001249 -0.000000509 39 1 -0.000000533 -0.000001235 -0.000000854 40 1 -0.000000442 -0.000000606 -0.000000543 41 1 -0.000000212 0.000000224 -0.000000100 42 1 0.000000018 0.000001163 0.000000407 43 1 0.000000247 0.000001363 0.000000681 44 1 0.000000535 0.000000368 0.000000566 45 1 0.000000402 0.000000050 0.000000382 46 1 -0.000000587 0.000000520 -0.000000325 47 1 -0.000000583 0.000000880 -0.000000192 48 1 -0.000000473 0.000000929 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000574 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 0.000000062 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= -2.64D-11 DEPred=-1.52D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00293 0.00324 0.00407 0.00739 Eigenvalues --- 0.00836 0.00959 0.01141 0.01349 0.01632 Eigenvalues --- 0.01805 0.01903 0.02051 0.02074 0.02079 Eigenvalues --- 0.02138 0.02149 0.02182 0.02186 0.02190 Eigenvalues --- 0.02194 0.02210 0.02218 0.02223 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02299 0.02426 Eigenvalues --- 0.02481 0.02500 0.03239 0.04611 0.04696 Eigenvalues --- 0.04944 0.05086 0.05450 0.05551 0.05604 Eigenvalues --- 0.05728 0.05938 0.06671 0.06831 0.07314 Eigenvalues --- 0.07412 0.08547 0.08567 0.09752 0.12687 Eigenvalues --- 0.14961 0.15536 0.15752 0.15904 0.15955 Eigenvalues --- 0.15989 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16015 0.16050 0.16143 0.16794 0.18394 Eigenvalues --- 0.18976 0.19573 0.20661 0.22006 0.22218 Eigenvalues --- 0.22478 0.22909 0.23240 0.23414 0.23936 Eigenvalues --- 0.24434 0.24620 0.24827 0.24960 0.25020 Eigenvalues --- 0.25177 0.25199 0.25779 0.25970 0.27278 Eigenvalues --- 0.27775 0.29367 0.29746 0.30356 0.31279 Eigenvalues --- 0.32556 0.33519 0.34448 0.34502 0.34553 Eigenvalues --- 0.34678 0.34776 0.34833 0.35037 0.35339 Eigenvalues --- 0.35419 0.35464 0.35477 0.35496 0.35503 Eigenvalues --- 0.35681 0.35859 0.35971 0.36471 0.36764 Eigenvalues --- 0.40268 0.40401 0.40978 0.41806 0.42433 Eigenvalues --- 0.43006 0.44391 0.45505 0.45968 0.46727 Eigenvalues --- 0.46903 0.46990 0.47463 0.47689 0.48032 Eigenvalues --- 0.48090 0.48533 0.49141 0.51673 0.52447 Eigenvalues --- 0.52905 0.54134 0.54743 0.56751 0.59559 Eigenvalues --- 0.63038 0.68321 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.93882230D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84222619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00343 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 0.00000 0.00000 -0.00000 -0.00000 0.04395 D14 -1.56239 0.00000 0.00000 0.00002 0.00002 -1.56237 D15 2.57519 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53494 0.00000 0.00000 0.00002 0.00002 0.53496 D17 1.53883 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60678 0.00000 0.00000 0.00002 0.00002 -0.60675 D19 -2.64702 0.00000 0.00000 0.00003 0.00003 -2.64700 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.529557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976216 6.694762 2 9 0 -1.996082 10.814591 2.800342 3 9 0 2.385684 9.362138 -0.037212 4 8 0 1.081146 8.426674 4.478195 5 7 0 1.112109 11.203154 5.091037 6 7 0 2.121029 10.930786 5.943330 7 7 0 2.693649 12.620112 4.554216 8 7 0 -0.489477 7.380927 6.490348 9 7 0 3.765173 4.212900 11.971180 10 6 0 3.042572 11.805258 5.581952 11 6 0 1.470596 12.207288 4.271786 12 6 0 -0.110445 10.433797 5.115699 13 6 0 -0.055377 9.193664 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365406 7.118356 3.455840 16 6 0 -1.475686 7.893880 5.808069 17 6 0 -2.183915 7.277335 8.050172 18 6 0 -0.864557 7.032006 7.769079 19 6 0 2.980334 4.693047 11.260709 20 6 0 0.123025 6.437688 8.679482 21 6 0 -0.115275 6.360994 10.059326 22 6 0 0.815514 5.787435 10.908888 23 6 0 2.015226 5.282798 10.387688 24 6 0 2.268784 5.360765 9.012037 25 6 0 1.328238 5.933683 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298775 9.721236 0.664972 29 6 0 0.334491 10.506841 0.054050 30 6 0 -0.784002 10.869556 0.796808 31 6 0 -0.896211 10.438667 2.108271 32 1 0 3.999154 11.859991 6.084370 33 1 0 0.817715 12.603260 3.506365 34 1 0 0.899807 7.981502 5.328985 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733923 7.069902 8.956928 37 1 0 -1.029152 6.767857 10.479559 38 1 0 0.623844 5.735043 11.975154 39 1 0 3.197258 4.970147 8.609484 40 1 0 1.519171 5.987827 7.105234 41 1 0 1.957980 8.676794 2.422372 42 1 0 0.457847 10.824870 -0.975034 43 1 0 -1.571147 11.482243 0.371400 44 1 0 -0.941240 11.084627 4.838261 45 1 0 -0.252082 10.109404 6.148108 46 1 0 -0.484087 6.498930 3.637842 47 1 0 -2.259485 6.516001 3.635498 48 1 0 -1.365073 7.426616 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241070 4.792266 0.000000 5 N 5.440878 3.880607 5.595558 2.843480 0.000000 6 N 5.929244 5.180973 6.188504 3.081972 1.348521 7 N 7.626366 5.322551 5.638301 4.493425 2.190254 8 N 2.553723 5.260804 7.402756 2.758479 4.374080 9 N 9.342941 12.683794 13.138459 9.005815 10.160648 10 C 7.209983 5.840103 6.162413 4.059593 2.080916 11 C 6.591066 4.015297 5.244018 3.806221 1.344607 12 C 4.083910 3.010234 5.825084 2.419678 1.444700 13 C 4.031219 2.882205 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874932 2.437359 3.842791 15 C 3.712599 3.806518 5.595234 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261704 17 C 1.713114 6.333101 9.520159 4.973995 5.918810 18 C 2.540692 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239160 7.971786 9.161693 20 C 3.979761 7.629690 9.468516 4.746037 6.046891 21 C 4.695408 8.721514 10.825975 6.070212 7.045345 22 C 6.069392 9.946150 11.621577 6.956289 7.953954 23 C 6.759370 10.210737 11.200750 6.758592 7.995046 24 C 6.292597 9.301530 9.895128 5.600536 7.130614 25 C 4.977808 7.982477 8.958219 4.462507 6.107465 26 C 5.260604 2.372589 3.623905 2.357199 3.010972 27 C 6.418348 3.621795 2.346560 2.647765 3.654945 28 C 7.588036 4.075698 1.342902 4.032855 4.671292 29 C 7.834918 3.615025 2.350759 4.945468 5.144004 30 C 6.921814 2.342287 3.607605 4.795734 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676232 32 H 7.996727 6.915241 6.805610 4.783538 3.123007 33 H 6.773474 3.408116 5.051766 4.296245 2.134982 34 H 4.098491 4.775626 5.736729 0.977193 3.237397 35 H 2.843253 2.285819 6.224884 3.355214 4.111650 36 H 2.447842 7.243664 10.599967 6.037768 6.842577 37 H 4.419285 8.733922 11.357547 6.574299 7.300208 38 H 6.766168 10.809394 12.671102 7.978621 8.805096 39 H 7.118208 9.740351 9.732091 5.787318 7.455045 40 H 4.921867 7.361165 7.946783 3.611257 5.605563 41 H 6.555467 4.510836 2.588857 2.248956 3.770910 42 H 8.868625 4.502814 2.595313 5.989787 6.112968 43 H 7.363311 2.554621 4.507585 5.765148 5.436242 44 H 4.147538 2.310568 6.148628 3.359227 2.072243 45 H 3.493723 3.840099 6.765678 2.719869 2.043210 46 H 4.204663 4.648921 5.471706 2.621516 5.175842 47 H 3.462407 4.386883 6.570151 3.939622 5.954464 48 H 4.608777 3.468558 4.877592 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428838 0.000000 9 N 9.174321 11.262359 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949285 0.000000 11 C 2.201495 1.321381 5.661949 11.333842 2.085491 12 C 2.431347 3.599747 3.369472 10.035815 3.469843 13 C 3.294092 4.408521 2.965740 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044542 5.723482 15 C 5.733887 6.924714 3.169296 10.357390 6.776257 16 C 4.709295 6.425945 1.304314 8.888203 5.980356 17 C 6.026527 8.034775 2.305407 7.756076 7.342367 18 C 5.239043 7.363634 1.377528 6.858528 6.544701 19 C 8.241499 10.387377 6.482332 1.162447 9.101411 20 C 5.627297 7.864369 2.461131 5.389824 6.850492 21 C 6.544118 8.796184 3.730669 4.829841 7.723916 22 C 7.267407 9.518127 4.875009 3.508292 8.339678 23 C 7.187717 9.398183 5.085758 2.591224 8.166579 24 C 6.361126 8.529408 4.248290 3.509031 7.341370 25 C 5.528357 7.723658 2.867698 4.831146 6.642158 26 C 4.020008 4.364045 4.422004 11.336535 4.649138 27 C 4.392753 4.472596 5.178354 11.502850 4.771712 28 C 5.477241 5.047313 6.527626 12.816209 5.617888 29 C 6.168879 5.503002 7.202514 13.906878 6.291049 30 C 5.910131 5.410787 6.683838 13.779429 6.198049 31 C 4.904447 4.860909 5.358900 12.560479 5.426605 32 H 2.100158 2.150233 6.354104 9.653355 1.081882 33 H 3.230262 2.148814 6.155133 12.277570 3.145609 34 H 3.250705 5.033373 1.907764 8.156680 4.390506 35 H 5.082883 6.124311 3.320606 10.941213 6.138534 36 H 6.896287 8.924531 3.349372 7.712744 8.196460 37 H 6.915996 9.122381 4.071966 5.633674 8.120400 38 H 8.100630 10.332405 5.833653 3.490685 9.141705 39 H 6.617844 8.672992 4.888211 3.492413 7.477206 40 H 5.113228 7.202382 2.520611 5.645557 6.203518 41 H 4.183803 4.542656 4.921153 10.694485 4.576742 42 H 7.116260 6.228508 8.275874 14.908420 7.115900 43 H 6.706913 6.081051 7.445289 14.692670 6.967108 44 H 3.259193 3.956111 4.080548 10.965832 4.116205 45 H 2.519576 4.185867 2.760086 9.209520 3.748493 46 H 5.634115 6.957486 2.985756 9.629468 6.661381 47 H 6.633650 7.914401 3.468601 10.539657 7.738005 48 H 6.077368 6.932108 4.175958 11.318651 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882678 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479230 17 C 7.206669 4.782642 4.811807 3.912256 4.669381 18 C 6.668399 4.379645 4.264189 3.667535 4.343079 19 C 10.372471 8.959368 8.919460 8.913839 9.256542 20 C 7.384579 5.359472 5.276393 4.929843 5.474046 21 C 8.377932 6.405247 6.523184 6.142308 6.763317 22 C 9.257147 7.483791 7.588844 7.339877 7.878813 23 C 9.254698 7.671058 7.620575 7.537463 7.927703 24 C 8.365522 6.824795 6.588383 6.593491 6.867881 25 C 7.388059 5.626421 5.333154 5.231907 5.558175 26 C 3.299403 2.514436 1.523585 2.534723 2.994949 27 C 3.722130 3.582388 2.532630 3.619746 3.661450 28 C 4.383957 4.722564 3.806927 4.766822 4.654222 29 C 4.687383 5.081692 4.350804 5.121835 5.093491 30 C 4.352955 4.392765 3.848347 4.420320 4.634650 31 C 3.662048 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584168 4.860732 5.903620 34 H 4.393261 2.660799 1.921889 2.471306 3.063476 35 H 4.900337 2.736176 2.167519 1.093514 2.153953 36 H 8.125348 5.740512 5.871098 4.948550 5.668965 37 H 8.623955 6.561565 6.817043 6.309175 7.040494 38 H 10.096971 8.346831 8.551722 8.271205 8.857166 39 H 8.612386 7.280034 6.928658 7.069277 7.210600 40 H 6.834653 5.136200 4.614393 4.607194 4.787166 41 H 4.015253 3.823538 2.724450 3.859963 3.813355 42 H 5.519589 6.129675 5.434664 6.172695 6.057650 43 H 4.999090 5.073585 4.697649 5.095492 5.347860 44 H 2.719966 1.091225 2.188401 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066961 4.219816 2.782663 2.168291 1.092490 47 H 6.834406 4.707281 3.511177 2.170260 1.092926 48 H 5.862722 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322747 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513791 7.360893 28 C 6.122770 8.523084 7.898120 11.848205 8.740506 29 C 6.573663 8.983877 8.545986 12.899221 9.539434 30 C 5.869056 8.214323 7.959011 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766110 7.943264 7.057150 8.899301 7.152646 33 H 5.721520 7.617180 7.213851 11.286197 8.078243 34 H 2.424906 4.172535 3.157306 7.094214 3.769957 35 H 2.118849 4.261689 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183247 5.881579 4.632049 2.674478 3.407269 40 H 3.779530 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748418 6.894351 42 H 7.638046 10.050783 9.622582 13.916738 10.609861 43 H 6.514817 8.776119 8.661959 13.615660 9.866204 44 H 3.377429 5.133817 5.001931 9.873139 6.122228 45 H 2.553699 3.920515 3.531721 8.119367 4.475495 46 H 2.763881 4.792075 4.182827 8.565718 5.078432 47 H 2.689416 4.480479 4.393014 9.429884 5.578912 48 H 3.434330 5.703757 5.399356 10.233999 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022839 7.913553 6.703414 27 C 8.694168 9.600954 9.353262 8.130397 7.046315 28 C 10.076936 10.983904 10.711874 9.467213 8.407682 29 C 10.839552 11.846168 11.700409 10.510429 9.369558 30 C 10.323205 11.429812 11.446944 10.351632 9.121695 31 C 8.969758 10.100239 10.178811 9.135878 7.874106 32 H 7.935223 8.383763 8.106416 7.335213 6.827119 33 H 9.098222 10.062446 10.118093 9.212587 8.155004 34 H 5.102211 5.996362 5.841030 4.723053 3.529165 35 H 6.800775 8.069989 8.397526 7.540880 6.166314 36 H 2.928336 4.248926 5.272118 5.286895 4.290641 37 H 1.085037 2.132685 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658449 7.383518 6.400755 42 H 11.916868 12.912447 12.737796 11.527251 10.408360 43 H 11.054531 12.213339 12.313457 11.264021 10.001452 44 H 7.089037 8.246147 8.555586 7.777355 6.541475 45 H 5.419125 6.517991 6.812551 6.091504 4.901709 46 H 6.433545 7.420465 7.299724 6.144566 4.914764 47 H 6.774011 7.930236 8.086162 7.123690 5.812313 48 H 7.826135 8.928378 8.927833 7.816196 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618994 5.602812 6.421541 7.185091 7.198463 33 H 3.146069 3.667078 4.075659 4.067795 3.593456 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294856 8.306589 9.594205 10.024419 9.210165 37 H 8.335658 9.140604 10.510367 11.159336 10.518542 38 H 10.050172 10.625909 12.011056 12.843929 12.381465 39 H 8.135205 8.166982 9.449463 10.585172 10.568414 40 H 5.882161 6.108474 7.447409 8.458378 8.302538 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984978 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321366 3.651566 4.732844 5.438473 5.221475 47 H 4.004155 4.723185 5.635492 5.956701 5.402652 48 H 2.662885 3.187418 3.923987 4.232600 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464837 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968836 0.000000 35 H 2.829146 7.117636 4.768021 3.475604 0.000000 36 H 7.850470 8.748193 8.540540 5.215073 5.204979 37 H 9.141717 8.398296 9.278377 5.632249 6.814788 38 H 11.035852 9.143797 10.905520 7.020989 8.938990 39 H 9.430110 7.381679 9.485170 5.010809 8.078689 40 H 7.114330 6.455601 7.563587 2.741060 5.624207 41 H 3.368866 5.263968 4.229938 3.170420 4.520192 42 H 3.389600 7.965395 4.834782 6.929699 6.060202 43 H 2.135722 7.988052 4.097724 6.552744 4.572316 44 H 2.805733 5.153782 2.678454 3.641381 2.557888 45 H 4.104096 4.598002 3.787161 2.554561 3.024520 46 H 4.246288 7.404453 6.242981 2.640672 3.062152 47 H 4.424731 8.586371 6.822063 3.872560 2.512545 48 H 3.062973 7.870788 5.724488 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802571 10.084119 7.318155 5.417776 42 H 11.087428 12.242476 13.915504 11.560499 9.477032 43 H 9.722762 11.166650 13.133750 11.533044 9.224056 44 H 6.024546 7.103976 9.055538 8.290727 6.096734 45 H 4.825721 5.525508 7.338715 6.660952 4.587028 46 H 5.803486 6.868662 8.445224 6.372339 4.036964 47 H 5.371175 6.958328 8.858518 7.543623 5.157158 48 H 6.700475 8.105886 9.917546 8.081710 5.697187 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984924 4.528546 0.000000 45 H 4.562659 7.194098 6.082350 1.772483 0.000000 46 H 3.490580 6.393717 6.056794 4.762206 4.403497 47 H 4.891596 6.870752 5.982616 4.904768 4.822387 48 H 3.550471 5.129573 4.542705 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693835151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000041 0.000008 -0.000014 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000000414 0.000000276 2 9 0.000000375 0.000000954 0.000000620 3 9 -0.000000204 0.000000551 -0.000000024 4 8 -0.000000011 -0.000000066 -0.000000110 5 7 0.000000368 -0.000000199 0.000000584 6 7 0.000000516 -0.000000393 0.000000229 7 7 0.000001067 -0.000000335 0.000000709 8 7 -0.000000060 -0.000000089 -0.000000346 9 7 -0.000000521 -0.000001906 -0.000001120 10 6 0.000000722 -0.000000532 0.000000303 11 6 0.000000718 -0.000000199 0.000000600 12 6 0.000000443 0.000000204 0.000000326 13 6 0.000000031 0.000000448 0.000000131 14 6 -0.000000130 0.000000384 0.000000043 15 6 -0.000000433 0.000000849 -0.000000103 16 6 -0.000000130 0.000000441 0.000000205 17 6 -0.000000238 0.000000105 -0.000000031 18 6 -0.000000191 -0.000000009 -0.000000222 19 6 -0.000000348 -0.000001654 -0.000000865 20 6 -0.000000186 -0.000000586 -0.000000447 21 6 -0.000000136 -0.000000725 -0.000000256 22 6 -0.000000164 -0.000001166 -0.000000564 23 6 -0.000000313 -0.000001294 -0.000000707 24 6 -0.000000405 -0.000001041 -0.000000647 25 6 -0.000000362 -0.000000721 -0.000000613 26 6 -0.000000030 0.000000566 0.000000237 27 6 -0.000000050 0.000000424 0.000000077 28 6 -0.000000168 0.000000715 0.000000112 29 6 0.000000063 0.000000989 0.000000357 30 6 0.000000178 0.000001081 0.000000555 31 6 0.000000057 0.000000909 0.000000442 32 1 0.000000740 -0.000000908 0.000000325 33 1 0.000000696 0.000000312 0.000000634 34 1 -0.000000121 -0.000000182 -0.000000024 35 1 -0.000000015 0.000000816 0.000000250 36 1 -0.000000089 -0.000000005 -0.000000049 37 1 -0.000000027 -0.000000649 -0.000000212 38 1 -0.000000135 -0.000001271 -0.000000548 39 1 -0.000000535 -0.000001186 -0.000000885 40 1 -0.000000407 -0.000000535 -0.000000581 41 1 -0.000000206 0.000000205 -0.000000089 42 1 0.000000010 0.000001155 0.000000422 43 1 0.000000262 0.000001348 0.000000684 44 1 0.000000496 0.000000433 0.000000576 45 1 0.000000402 -0.000000024 0.000000319 46 1 -0.000000565 0.000000523 -0.000000304 47 1 -0.000000565 0.000000913 -0.000000171 48 1 -0.000000461 0.000000938 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000056 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -3.18D-12 DEPred=-2.53D-11 R= 1.26D-01 Trust test= 1.26D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00302 0.00324 0.00409 0.00737 Eigenvalues --- 0.00840 0.00954 0.01121 0.01363 0.01631 Eigenvalues --- 0.01806 0.01900 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02181 0.02186 0.02192 Eigenvalues --- 0.02194 0.02211 0.02218 0.02224 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02299 0.02423 Eigenvalues --- 0.02481 0.02500 0.03234 0.04609 0.04697 Eigenvalues --- 0.04897 0.05072 0.05450 0.05552 0.05603 Eigenvalues --- 0.05656 0.05942 0.06675 0.06841 0.07305 Eigenvalues --- 0.07423 0.08554 0.08569 0.09746 0.12698 Eigenvalues --- 0.15016 0.15537 0.15748 0.15887 0.15955 Eigenvalues --- 0.15989 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16016 0.16051 0.16150 0.16815 0.18349 Eigenvalues --- 0.18941 0.19562 0.20653 0.21999 0.22175 Eigenvalues --- 0.22422 0.22913 0.23235 0.23408 0.23944 Eigenvalues --- 0.24447 0.24633 0.24835 0.24957 0.25025 Eigenvalues --- 0.25192 0.25205 0.25782 0.25939 0.27341 Eigenvalues --- 0.27786 0.29389 0.29761 0.30375 0.31285 Eigenvalues --- 0.32584 0.33536 0.34445 0.34502 0.34552 Eigenvalues --- 0.34670 0.34776 0.34835 0.35077 0.35338 Eigenvalues --- 0.35419 0.35466 0.35481 0.35496 0.35503 Eigenvalues --- 0.35682 0.35867 0.35971 0.36473 0.36770 Eigenvalues --- 0.40271 0.40382 0.40965 0.41810 0.42430 Eigenvalues --- 0.42998 0.44392 0.45509 0.45955 0.46735 Eigenvalues --- 0.46897 0.46987 0.47480 0.47692 0.48054 Eigenvalues --- 0.48093 0.48564 0.49113 0.51580 0.52366 Eigenvalues --- 0.53018 0.54129 0.54736 0.56763 0.59554 Eigenvalues --- 0.63128 0.68294 1.26423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.74633616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81834844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.596696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694766 2 9 0 -1.996083 10.814597 2.800342 3 9 0 2.385671 9.362119 -0.037219 4 8 0 1.081143 8.426680 4.478198 5 7 0 1.112117 11.203154 5.091036 6 7 0 2.121023 10.930789 5.943348 7 7 0 2.693681 12.620085 4.554213 8 7 0 -0.489478 7.380938 6.490353 9 7 0 3.765181 4.212908 11.971174 10 6 0 3.042580 11.805245 5.581969 11 6 0 1.470628 12.207268 4.271772 12 6 0 -0.110444 10.433808 5.115694 13 6 0 -0.055379 9.193670 4.183585 14 6 0 -1.352720 8.342380 4.378589 15 6 0 -1.365413 7.118365 3.455846 16 6 0 -1.475688 7.893891 5.808075 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032010 7.769081 19 6 0 2.980340 4.693054 11.260705 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115295 6.360950 10.059321 22 6 0 0.815495 5.787391 10.908881 23 6 0 2.015230 5.282803 10.387686 24 6 0 2.268807 5.360817 9.012041 25 6 0 1.328258 5.933733 8.171155 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184630 9.290383 1.977403 28 6 0 1.298765 9.721223 0.664967 29 6 0 0.334481 10.506829 0.054044 30 6 0 -0.784009 10.869551 0.796804 31 6 0 -0.896215 10.438667 2.108269 32 1 0 3.999155 11.859977 6.084400 33 1 0 0.817762 12.603233 3.506334 34 1 0 0.899804 7.981509 5.328989 35 1 0 -2.211591 8.976515 4.141974 36 1 0 -2.733929 7.069894 8.956928 37 1 0 -1.029191 6.767774 10.479553 38 1 0 0.623810 5.734962 11.975142 39 1 0 3.197298 4.970237 8.609491 40 1 0 1.519207 5.987912 7.105244 41 1 0 1.957971 8.676787 2.422369 42 1 0 0.457835 10.824853 -0.975041 43 1 0 -1.571153 11.482238 0.371395 44 1 0 -0.941233 11.084643 4.838250 45 1 0 -0.252089 10.109419 6.148104 46 1 0 -0.484095 6.498939 3.637847 47 1 0 -2.259492 6.516011 3.635507 48 1 0 -1.365082 7.426623 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792268 0.000000 5 N 5.440887 3.880614 5.595566 2.843473 0.000000 6 N 5.929241 5.180979 6.188534 3.081977 1.348521 7 N 7.626376 5.322568 5.638303 4.493406 2.190255 8 N 2.553722 5.260803 7.402753 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160639 10 C 7.209984 5.840116 6.162440 4.059587 2.080917 11 C 6.591083 4.015311 5.244005 3.806200 1.344607 12 C 4.083922 3.010231 5.825086 2.419678 1.444700 13 C 4.031223 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874929 2.437359 3.842790 15 C 3.712593 3.806515 5.595227 2.956776 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333107 9.520158 4.973996 5.918819 18 C 2.540691 6.346391 8.771074 4.069494 5.336442 19 C 8.183348 11.567878 12.239154 7.971783 9.161685 20 C 3.979761 7.629693 9.468513 4.746037 6.046890 21 C 4.695408 8.721531 10.825986 6.070226 7.045376 22 C 6.069392 9.946164 11.621586 6.956300 7.953979 23 C 6.759371 10.210737 11.200745 6.758589 7.995040 24 C 6.292598 9.301516 9.895109 5.600518 7.130575 25 C 4.977810 7.982462 8.958200 4.462486 6.107425 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032857 4.671301 29 C 7.834919 3.615025 2.350759 4.945469 5.144014 30 C 6.921817 2.342288 3.607605 4.795735 4.706062 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996722 6.915254 6.805648 4.783535 3.123007 33 H 6.773500 3.408132 5.051725 4.296217 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243670 10.599966 6.037770 6.842589 37 H 4.419285 8.733953 11.357570 6.574324 7.300268 38 H 6.766167 10.809416 12.671119 7.978639 8.805139 39 H 7.118210 9.740326 9.732059 5.787288 7.454982 40 H 4.921869 7.361137 7.946749 3.611214 5.605489 41 H 6.555467 4.510836 2.588858 2.248958 3.770913 42 H 8.868626 4.502815 2.595313 5.989788 6.112978 43 H 7.363314 2.554622 4.507585 5.765148 5.436252 44 H 4.147561 2.310563 6.148624 3.359228 2.072243 45 H 3.493730 3.840091 6.765682 2.719872 2.043210 46 H 4.204657 4.648917 5.471697 2.621515 5.175837 47 H 3.462397 4.386881 6.570144 3.939622 5.954462 48 H 4.608771 3.468554 4.877585 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174305 11.262329 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949255 0.000000 11 C 2.201494 1.321381 5.661941 11.333823 2.085491 12 C 2.431346 3.599748 3.369476 10.035819 3.469843 13 C 3.294097 4.408516 2.965740 10.002560 4.286391 14 C 4.605999 5.890922 2.475703 10.044541 5.723480 15 C 5.733889 6.924707 3.169296 10.357388 6.776256 16 C 4.709287 6.425941 1.304314 8.888202 5.980348 17 C 6.026523 8.034782 2.305407 7.756078 7.342364 18 C 5.239035 7.363629 1.377528 6.858529 6.544690 19 C 8.241483 10.387349 6.482331 1.162447 9.101383 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544141 8.796211 3.730673 4.829841 7.723937 22 C 7.267425 9.518145 4.875012 3.508291 8.339692 23 C 7.187703 9.398159 5.085758 2.591224 8.166554 24 C 6.361078 8.529344 4.248286 3.509031 7.341306 25 C 5.528306 7.723597 2.867693 4.831147 6.642096 26 C 4.020024 4.364047 4.422004 11.336532 4.649151 27 C 4.392777 4.472594 5.178353 11.502846 4.771730 28 C 5.477269 5.047318 6.527624 12.816204 5.617913 29 C 6.168904 5.503016 7.202512 13.906874 6.291076 30 C 5.910151 5.410805 6.683837 13.779426 6.198073 31 C 4.904461 4.860923 5.358900 12.560477 5.426622 32 H 2.100158 2.150233 6.354086 9.653316 1.081882 33 H 3.230262 2.148815 6.155129 12.277555 3.145609 34 H 3.250702 5.033354 1.907762 8.156676 4.390494 35 H 5.082881 6.124315 3.320606 10.941213 6.138535 36 H 6.896284 8.924542 3.349373 7.712749 8.196460 37 H 6.916046 9.122443 4.071974 5.633673 8.120453 38 H 8.100667 10.332447 5.833657 3.490684 9.141742 39 H 6.617770 8.672894 4.888205 3.492413 7.477110 40 H 5.113142 7.202282 2.520601 5.645557 6.203418 41 H 4.183827 4.542644 4.921151 10.694480 4.576756 42 H 7.116287 6.228524 8.275872 14.908415 7.115930 43 H 6.706930 6.081074 7.445289 14.692668 6.967133 44 H 3.259190 3.956116 4.080559 10.965842 4.116206 45 H 2.519570 4.185868 2.760090 9.209530 3.748490 46 H 5.634117 6.957471 2.985756 9.629466 6.661376 47 H 6.633650 7.914395 3.468601 10.539654 7.738002 48 H 6.077374 6.932103 4.175958 11.318650 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519061 1.503228 2.479230 17 C 7.206683 4.782656 4.811812 3.912256 4.669375 18 C 6.668400 4.379655 4.264192 3.667535 4.343076 19 C 10.372455 8.959372 8.919460 8.913838 9.256539 20 C 7.384576 5.359481 5.276395 4.929843 5.474043 21 C 8.377965 6.405282 6.523202 6.142312 6.763309 22 C 9.257172 7.483820 7.588858 7.339881 7.878806 23 C 9.254685 7.671064 7.620575 7.537463 7.927700 24 C 8.365472 6.824777 6.588368 6.593486 6.867884 25 C 7.388010 5.626400 5.333137 5.231901 5.558179 26 C 3.299397 2.514436 1.523585 2.534722 2.994945 27 C 3.722116 3.582389 2.532631 3.619745 3.661444 28 C 4.383948 4.722565 3.806927 4.766820 4.654215 29 C 4.687382 5.081692 4.350803 5.121833 5.093485 30 C 4.352962 4.392764 3.848346 4.420318 4.634645 31 C 3.662054 3.108387 2.562023 3.123647 3.613934 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856224 3.584155 4.860729 5.903607 34 H 4.393242 2.660801 1.921889 2.471306 3.063477 35 H 4.900342 2.736175 2.167519 1.093514 2.153953 36 H 8.125367 5.740528 5.871103 4.948550 5.668958 37 H 8.624020 6.561622 6.817073 6.309185 7.040484 38 H 10.097017 8.346874 8.551743 8.271210 8.857156 39 H 8.612306 7.279998 6.928632 7.069268 7.210606 40 H 6.834567 5.136152 4.614358 4.607183 4.787177 41 H 4.015232 3.823540 2.724451 3.859961 3.813349 42 H 5.519590 6.129675 5.434664 6.172693 6.057644 43 H 4.999104 5.073583 4.697649 5.095490 5.347855 44 H 2.719973 1.091225 2.188402 2.810804 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511176 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501383 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541038 4.942165 3.762422 2.451260 2.423766 25 C 4.157942 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240694 5.749564 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573662 8.983879 8.545986 12.899217 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088494 31 C 4.527719 6.852624 6.606899 11.480716 7.760639 32 H 6.766099 7.943255 7.057134 8.899264 7.152624 33 H 5.721523 7.617203 7.213858 11.286184 8.078244 34 H 2.424905 4.172536 3.157306 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183242 5.881584 4.632050 2.674479 3.407269 40 H 3.779524 4.033440 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622581 13.916734 10.609860 43 H 6.514816 8.776123 8.661961 13.615659 9.866205 44 H 3.377440 5.133842 5.001948 9.873149 6.122244 45 H 2.553700 3.920529 3.531733 8.119378 4.475508 46 H 2.763881 4.792069 4.182824 8.565716 5.078428 47 H 2.689415 4.480468 4.393009 9.429881 5.578907 48 H 3.434330 5.703751 5.399354 10.233997 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030448 9.070786 9.022838 7.913537 6.703397 27 C 8.694181 9.600964 9.353259 8.130379 7.046296 28 C 10.076949 10.983914 10.711870 9.467195 8.407664 29 C 10.839565 11.846179 11.700407 10.510412 9.369540 30 C 10.323221 11.429824 11.446943 10.351616 9.121679 31 C 8.969774 10.100253 10.178811 9.135863 7.874091 32 H 7.935237 8.383770 8.106383 7.335139 6.827049 33 H 9.098259 10.062475 10.118084 9.212542 8.154961 34 H 5.102223 5.996371 5.841028 4.723036 3.529146 35 H 6.800782 8.069994 8.397526 7.540875 6.166308 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245275 9.037408 8.658445 7.383498 6.400736 42 H 11.916881 12.912458 12.737793 11.527234 10.408343 43 H 11.054547 12.213353 12.313456 11.264006 10.001437 44 H 7.089078 8.246183 8.555598 7.777343 6.541462 45 H 5.419165 6.518026 6.812563 6.091492 4.901692 46 H 6.433535 7.420456 7.299721 6.144570 4.914769 47 H 6.773995 7.930221 8.086159 7.123699 5.812323 48 H 7.826130 8.928373 8.927831 7.816197 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619011 5.602838 6.421576 7.185126 7.198491 33 H 3.146048 3.667043 4.075624 4.067773 3.593449 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294860 8.306590 9.594206 10.024420 9.210168 37 H 8.335687 9.140630 10.510392 11.159363 10.518570 38 H 10.050192 10.625927 12.011074 12.843948 12.381486 39 H 8.135177 8.166951 9.449432 10.585143 10.568387 40 H 5.882127 6.108438 7.447374 8.458346 8.302507 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990378 4.928773 4.984972 4.050219 45 H 3.459902 4.486617 5.711448 6.135109 5.431128 46 H 3.321360 3.651558 4.732835 5.438465 5.221468 47 H 4.004152 4.723180 5.635485 5.956694 5.402647 48 H 2.662881 3.187412 3.923980 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464858 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117636 4.768029 3.475604 0.000000 36 H 7.850475 8.748184 8.540569 5.215074 5.204980 37 H 9.141747 8.398343 9.278448 5.632272 6.814801 38 H 11.035874 9.143828 10.905571 7.021004 8.938998 39 H 9.430083 7.381570 9.485095 5.010782 8.078679 40 H 7.114299 6.455495 7.563508 2.741017 5.624196 41 H 3.368866 5.263991 4.229898 3.170420 4.520191 42 H 3.389600 7.965434 4.834761 6.929700 6.060201 43 H 2.135722 7.988081 4.097729 6.552744 4.572316 44 H 2.805728 5.153781 2.678466 3.641384 2.557893 45 H 4.104092 4.597998 3.787167 2.554566 3.024513 46 H 4.246283 7.404450 6.242959 2.640672 3.062152 47 H 4.424728 8.586368 6.822056 3.872559 2.512545 48 H 3.062968 7.870795 5.724472 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305601 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299823 4.957986 2.472733 0.000000 41 H 8.203444 8.802595 10.084135 7.318123 5.417738 42 H 11.087429 12.242502 13.915523 11.560469 9.477000 43 H 9.722766 11.166680 13.133772 11.533018 9.224027 44 H 6.024572 7.104041 9.055588 8.290697 6.096696 45 H 4.825737 5.525571 7.338763 6.660923 4.586985 46 H 5.803478 6.868649 8.445211 6.372348 4.036980 47 H 5.371163 6.958303 8.858497 7.543639 5.157183 48 H 6.700468 8.105879 9.917539 8.081714 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528540 0.000000 45 H 4.562664 7.194097 6.082345 1.772484 0.000000 46 H 3.490572 6.393708 6.056788 4.762208 4.403497 47 H 4.891590 6.870745 5.982612 4.904773 4.822384 48 H 3.550467 5.129565 4.542699 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695553127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000033 -0.000006 0.000011 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3281 3019. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000526 0.000000088 2 9 0.000000265 0.000001014 0.000000561 3 9 -0.000000238 0.000000576 -0.000000003 4 8 -0.000000084 0.000000105 -0.000000224 5 7 0.000000704 0.000000063 0.000000222 6 7 0.000000645 -0.000000522 0.000000548 7 7 0.000000574 -0.000000362 0.000000373 8 7 -0.000000245 0.000000088 -0.000000008 9 7 -0.000000413 -0.000001968 -0.000001026 10 6 0.000000680 -0.000000778 0.000000453 11 6 0.000000695 0.000000131 0.000000656 12 6 0.000000417 0.000000008 0.000000357 13 6 0.000000097 0.000000377 0.000000162 14 6 -0.000000128 0.000000568 0.000000126 15 6 -0.000000472 0.000000676 -0.000000123 16 6 -0.000000190 0.000000258 -0.000000118 17 6 0.000000072 0.000000129 -0.000000126 18 6 -0.000000126 -0.000000387 -0.000000042 19 6 -0.000000383 -0.000001660 -0.000000884 20 6 -0.000000225 -0.000000492 -0.000000348 21 6 -0.000000117 -0.000000757 -0.000000500 22 6 -0.000000158 -0.000001070 -0.000000543 23 6 -0.000000397 -0.000001239 -0.000000734 24 6 -0.000000471 -0.000001087 -0.000000813 25 6 -0.000000355 -0.000000715 -0.000000477 26 6 0.000000116 0.000000527 0.000000237 27 6 -0.000000089 0.000000465 0.000000057 28 6 -0.000000116 0.000000657 0.000000204 29 6 0.000000033 0.000000996 0.000000357 30 6 0.000000152 0.000001110 0.000000502 31 6 0.000000155 0.000000924 0.000000428 32 1 0.000000814 -0.000000911 0.000000351 33 1 0.000000790 0.000000225 0.000000803 34 1 -0.000000194 -0.000000098 -0.000000051 35 1 0.000000011 0.000000803 0.000000298 36 1 -0.000000021 0.000000037 -0.000000016 37 1 0.000000010 -0.000000608 -0.000000218 38 1 -0.000000098 -0.000001256 -0.000000525 39 1 -0.000000541 -0.000001223 -0.000000851 40 1 -0.000000444 -0.000000596 -0.000000539 41 1 -0.000000200 0.000000212 -0.000000092 42 1 0.000000017 0.000001158 0.000000418 43 1 0.000000257 0.000001354 0.000000689 44 1 0.000000523 0.000000371 0.000000561 45 1 0.000000400 0.000000035 0.000000371 46 1 -0.000000588 0.000000519 -0.000000321 47 1 -0.000000589 0.000000882 -0.000000187 48 1 -0.000000475 0.000000935 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000572 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 0.000000055 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= 4.00D-11 DEPred=-1.60D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00293 0.00324 0.00407 0.00734 Eigenvalues --- 0.00831 0.00959 0.01133 0.01354 0.01632 Eigenvalues --- 0.01805 0.01905 0.02051 0.02073 0.02079 Eigenvalues --- 0.02138 0.02149 0.02182 0.02186 0.02191 Eigenvalues --- 0.02194 0.02210 0.02218 0.02224 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02298 0.02425 Eigenvalues --- 0.02480 0.02500 0.03239 0.04614 0.04696 Eigenvalues --- 0.04947 0.05089 0.05455 0.05552 0.05602 Eigenvalues --- 0.05728 0.05942 0.06679 0.06836 0.07313 Eigenvalues --- 0.07418 0.08552 0.08566 0.09759 0.12691 Eigenvalues --- 0.14977 0.15536 0.15753 0.15904 0.15956 Eigenvalues --- 0.15989 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16016 0.16052 0.16151 0.16798 0.18411 Eigenvalues --- 0.18975 0.19554 0.20664 0.22007 0.22215 Eigenvalues --- 0.22484 0.22911 0.23246 0.23422 0.23942 Eigenvalues --- 0.24436 0.24630 0.24839 0.24957 0.25025 Eigenvalues --- 0.25196 0.25197 0.25782 0.25984 0.27324 Eigenvalues --- 0.27783 0.29383 0.29755 0.30347 0.31272 Eigenvalues --- 0.32547 0.33534 0.34450 0.34504 0.34552 Eigenvalues --- 0.34680 0.34784 0.34845 0.35080 0.35339 Eigenvalues --- 0.35419 0.35466 0.35479 0.35497 0.35503 Eigenvalues --- 0.35681 0.35864 0.35972 0.36481 0.36795 Eigenvalues --- 0.40265 0.40390 0.40982 0.41813 0.42433 Eigenvalues --- 0.42998 0.44414 0.45507 0.45954 0.46730 Eigenvalues --- 0.46902 0.46988 0.47482 0.47707 0.48061 Eigenvalues --- 0.48094 0.48528 0.49144 0.51626 0.52438 Eigenvalues --- 0.52909 0.54107 0.54775 0.56734 0.59564 Eigenvalues --- 0.63006 0.68333 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.79876372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83487731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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-0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.597767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996082 10.814591 2.800342 3 9 0 2.385684 9.362138 -0.037212 4 8 0 1.081146 8.426675 4.478196 5 7 0 1.112109 11.203155 5.091037 6 7 0 2.121028 10.930788 5.943331 7 7 0 2.693648 12.620113 4.554216 8 7 0 -0.489477 7.380927 6.490348 9 7 0 3.765173 4.212898 11.971179 10 6 0 3.042571 11.805259 5.581953 11 6 0 1.470596 12.207288 4.271786 12 6 0 -0.110445 10.433798 5.115699 13 6 0 -0.055377 9.193664 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365405 7.118356 3.455840 16 6 0 -1.475686 7.893881 5.808070 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032006 7.769079 19 6 0 2.980333 4.693046 11.260708 20 6 0 0.123025 6.437688 8.679482 21 6 0 -0.115274 6.360995 10.059326 22 6 0 0.815514 5.787435 10.908888 23 6 0 2.015226 5.282797 10.387688 24 6 0 2.268783 5.360764 9.012037 25 6 0 1.328238 5.933682 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298775 9.721236 0.664972 29 6 0 0.334491 10.506840 0.054049 30 6 0 -0.784003 10.869556 0.796807 31 6 0 -0.896211 10.438667 2.108270 32 1 0 3.999153 11.859993 6.084372 33 1 0 0.817715 12.603259 3.506364 34 1 0 0.899807 7.981502 5.328986 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733923 7.069904 8.956929 37 1 0 -1.029151 6.767859 10.479560 38 1 0 0.623845 5.735044 11.975154 39 1 0 3.197256 4.970145 8.609483 40 1 0 1.519170 5.987825 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457847 10.824869 -0.975034 43 1 0 -1.571148 11.482242 0.371399 44 1 0 -0.941241 11.084627 4.838261 45 1 0 -0.252083 10.109405 6.148108 46 1 0 -0.484086 6.498931 3.637843 47 1 0 -2.259484 6.516001 3.635498 48 1 0 -1.365071 7.426616 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241070 4.792266 0.000000 5 N 5.440877 3.880608 5.595558 2.843479 0.000000 6 N 5.929242 5.180973 6.188505 3.081973 1.348521 7 N 7.626365 5.322552 5.638302 4.493424 2.190254 8 N 2.553723 5.260804 7.402756 2.758478 4.374080 9 N 9.342941 12.683795 13.138459 9.005815 10.160649 10 C 7.209982 5.840104 6.162415 4.059593 2.080916 11 C 6.591065 4.015297 5.244018 3.806220 1.344607 12 C 4.083909 3.010234 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874932 2.437359 3.842791 15 C 3.712600 3.806518 5.595233 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973994 5.918809 18 C 2.540692 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239160 7.971786 9.161694 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721514 10.825975 6.070212 7.045345 22 C 6.069392 9.946150 11.621577 6.956289 7.953954 23 C 6.759370 10.210737 11.200750 6.758592 7.995047 24 C 6.292596 9.301530 9.895128 5.600536 7.130615 25 C 4.977808 7.982477 8.958219 4.462507 6.107467 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647765 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144005 30 C 6.921814 2.342287 3.607605 4.795734 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676232 32 H 7.996726 6.915241 6.805611 4.783538 3.123007 33 H 6.773474 3.408116 5.051764 4.296244 2.134982 34 H 4.098491 4.775626 5.736729 0.977193 3.237397 35 H 2.843253 2.285819 6.224884 3.355214 4.111650 36 H 2.447842 7.243663 10.599967 6.037767 6.842577 37 H 4.419286 8.733921 11.357547 6.574298 7.300207 38 H 6.766168 10.809394 12.671102 7.978620 8.805096 39 H 7.118208 9.740351 9.732091 5.787319 7.455047 40 H 4.921867 7.361166 7.946783 3.611258 5.605565 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502814 2.595313 5.989787 6.112968 43 H 7.363310 2.554621 4.507585 5.765148 5.436242 44 H 4.147537 2.310567 6.148629 3.359227 2.072243 45 H 3.493721 3.840099 6.765678 2.719869 2.043210 46 H 4.204663 4.648921 5.471706 2.621515 5.175842 47 H 3.462408 4.386883 6.570151 3.939622 5.954464 48 H 4.608777 3.468558 4.877592 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428838 0.000000 9 N 9.174323 11.262360 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949287 0.000000 11 C 2.201495 1.321381 5.661949 11.333843 2.085491 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294092 4.408521 2.965740 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044542 5.723482 15 C 5.733887 6.924714 3.169295 10.357389 6.776257 16 C 4.709294 6.425945 1.304314 8.888202 5.980356 17 C 6.026526 8.034774 2.305407 7.756076 7.342366 18 C 5.239043 7.363634 1.377528 6.858528 6.544701 19 C 8.241501 10.387378 6.482332 1.162447 9.101413 20 C 5.627298 7.864369 2.461131 5.389824 6.850493 21 C 6.544117 8.796183 3.730669 4.829841 7.723915 22 C 7.267407 9.518127 4.875009 3.508292 8.339678 23 C 7.187719 9.398183 5.085758 2.591224 8.166580 24 C 6.361128 8.529410 4.248290 3.509031 7.341372 25 C 5.528359 7.723659 2.867698 4.831146 6.642160 26 C 4.020009 4.364045 4.422004 11.336535 4.649138 27 C 4.392754 4.472596 5.178354 11.502850 4.771713 28 C 5.477243 5.047313 6.527626 12.816209 5.617889 29 C 6.168880 5.503003 7.202513 13.906878 6.291050 30 C 5.910132 5.410788 6.683838 13.779429 6.198050 31 C 4.904447 4.860910 5.358900 12.560480 5.426605 32 H 2.100159 2.150233 6.354104 9.653357 1.081882 33 H 3.230263 2.148814 6.155134 12.277571 3.145609 34 H 3.250705 5.033373 1.907764 8.156680 4.390506 35 H 5.082883 6.124311 3.320606 10.941213 6.138534 36 H 6.896285 8.924530 3.349372 7.712744 8.196459 37 H 6.915994 9.122380 4.071966 5.633674 8.120399 38 H 8.100630 10.332405 5.833653 3.490685 9.141705 39 H 6.617847 8.672994 4.888211 3.492413 7.477209 40 H 5.113231 7.202384 2.520611 5.645557 6.203521 41 H 4.183804 4.542655 4.921153 10.694485 4.576743 42 H 7.116261 6.228508 8.275874 14.908420 7.115901 43 H 6.706913 6.081051 7.445289 14.692670 6.967109 44 H 3.259193 3.956111 4.080549 10.965834 4.116205 45 H 2.519575 4.185867 2.760086 9.209522 3.748493 46 H 5.634115 6.957486 2.985755 9.629467 6.661381 47 H 6.633651 7.914401 3.468601 10.539656 7.738005 48 H 6.077368 6.932108 4.175957 11.318650 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206669 4.782641 4.811807 3.912256 4.669382 18 C 6.668399 4.379646 4.264189 3.667535 4.343079 19 C 10.372472 8.959369 8.919461 8.913839 9.256540 20 C 7.384580 5.359473 5.276393 4.929843 5.474045 21 C 8.377932 6.405247 6.523184 6.142307 6.763316 22 C 9.257147 7.483791 7.588844 7.339877 7.878813 23 C 9.254699 7.671059 7.620575 7.537463 7.927701 24 C 8.365523 6.824797 6.588383 6.593491 6.867880 25 C 7.388060 5.626422 5.333155 5.231906 5.558174 26 C 3.299403 2.514436 1.523585 2.534723 2.994949 27 C 3.722129 3.582388 2.532630 3.619746 3.661450 28 C 4.383957 4.722564 3.806927 4.766822 4.654222 29 C 4.687383 5.081692 4.350804 5.121835 5.093491 30 C 4.352955 4.392765 3.848346 4.420319 4.634650 31 C 3.662048 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584168 4.860732 5.903620 34 H 4.393260 2.660799 1.921889 2.471306 3.063475 35 H 4.900337 2.736176 2.167519 1.093514 2.153953 36 H 8.125347 5.740511 5.871097 4.948550 5.668966 37 H 8.623954 6.561565 6.817042 6.309175 7.040494 38 H 10.096971 8.346832 8.551722 8.271204 8.857165 39 H 8.612388 7.280036 6.928659 7.069277 7.210598 40 H 6.834655 5.136202 4.614394 4.607194 4.787165 41 H 4.015253 3.823539 2.724450 3.859963 3.813354 42 H 5.519589 6.129675 5.434664 6.172695 6.057650 43 H 4.999091 5.073585 4.697649 5.095491 5.347860 44 H 2.719967 1.091225 2.188401 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066961 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707281 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322747 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848205 8.740506 29 C 6.573663 8.983877 8.545986 12.899221 9.539434 30 C 5.869056 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480718 7.760637 32 H 6.766110 7.943263 7.057150 8.899302 7.152646 33 H 5.721520 7.617180 7.213851 11.286198 8.078243 34 H 2.424906 4.172535 3.157306 7.094214 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183247 5.881579 4.632049 2.674478 3.407269 40 H 3.779530 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916738 10.609860 43 H 6.514816 8.776119 8.661959 13.615661 9.866204 44 H 3.377429 5.133817 5.001931 9.873140 6.122229 45 H 2.553699 3.920514 3.531721 8.119368 4.475496 46 H 2.763881 4.792075 4.182827 8.565717 5.078431 47 H 2.689416 4.480479 4.393014 9.429882 5.578912 48 H 3.434330 5.703757 5.399356 10.233998 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022839 7.913554 6.703414 27 C 8.694168 9.600954 9.353262 8.130397 7.046315 28 C 10.076936 10.983904 10.711874 9.467213 8.407682 29 C 10.839552 11.846168 11.700409 10.510429 9.369558 30 C 10.323205 11.429811 11.446944 10.351632 9.121695 31 C 8.969758 10.100239 10.178812 9.135878 7.874106 32 H 7.935222 8.383762 8.106417 7.335215 6.827121 33 H 9.098222 10.062447 10.118094 9.212588 8.155006 34 H 5.102210 5.996361 5.841030 4.723053 3.529166 35 H 6.800775 8.069989 8.397526 7.540880 6.166314 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245263 9.037399 8.658449 7.383518 6.400756 42 H 11.916868 12.912447 12.737796 11.527251 10.408360 43 H 11.054531 12.213339 12.313457 11.264021 10.001452 44 H 7.089037 8.246148 8.555587 7.777357 6.541476 45 H 5.419125 6.517992 6.812552 6.091506 4.901711 46 H 6.433544 7.420464 7.299722 6.144564 4.914762 47 H 6.774011 7.930235 8.086161 7.123689 5.812312 48 H 7.826135 8.928377 8.927832 7.816195 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602814 6.421543 7.185093 7.198464 33 H 3.146068 3.667077 4.075658 4.067795 3.593456 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335658 9.140604 10.510367 11.159336 10.518541 38 H 10.050172 10.625908 12.011056 12.843928 12.381465 39 H 8.135205 8.166982 9.449463 10.585172 10.568414 40 H 5.882162 6.108474 7.447409 8.458378 8.302538 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984978 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321366 3.651566 4.732843 5.438473 5.221474 47 H 4.004155 4.723185 5.635491 5.956700 5.402652 48 H 2.662885 3.187417 3.923987 4.232600 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464838 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968836 0.000000 35 H 2.829146 7.117636 4.768021 3.475604 0.000000 36 H 7.850470 8.748191 8.540540 5.215072 5.204979 37 H 9.141717 8.398294 9.278377 5.632248 6.814788 38 H 11.035852 9.143796 10.905521 7.020989 8.938990 39 H 9.430110 7.381682 9.485172 5.010809 8.078689 40 H 7.114331 6.455604 7.563589 2.741061 5.624207 41 H 3.368866 5.263969 4.229937 3.170420 4.520192 42 H 3.389600 7.965397 4.834781 6.929699 6.060202 43 H 2.135722 7.988053 4.097724 6.552744 4.572316 44 H 2.805733 5.153782 2.678455 3.641381 2.557888 45 H 4.104096 4.598002 3.787161 2.554561 3.024520 46 H 4.246288 7.404453 6.242980 2.640671 3.062152 47 H 4.424731 8.586371 6.822063 3.872559 2.512545 48 H 3.062973 7.870789 5.724487 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802571 10.084118 7.318155 5.417776 42 H 11.087428 12.242476 13.915504 11.560499 9.477032 43 H 9.722762 11.166650 13.133750 11.533044 9.224056 44 H 6.024545 7.103976 9.055539 8.290729 6.096735 45 H 4.825720 5.525508 7.338716 6.660954 4.587030 46 H 5.803486 6.868661 8.445223 6.372337 4.036962 47 H 5.371176 6.958328 8.858518 7.543621 5.157156 48 H 6.700475 8.105886 9.917546 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984924 4.528546 0.000000 45 H 4.562659 7.194098 6.082349 1.772483 0.000000 46 H 3.490580 6.393717 6.056793 4.762206 4.403496 47 H 4.891595 6.870752 5.982616 4.904768 4.822387 48 H 3.550471 5.129572 4.542705 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693822590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000032 0.000006 -0.000011 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000058 0.000000418 0.000000255 2 9 0.000000368 0.000000962 0.000000612 3 9 -0.000000204 0.000000553 -0.000000025 4 8 -0.000000029 -0.000000063 -0.000000090 5 7 0.000000353 -0.000000223 0.000000581 6 7 0.000000525 -0.000000379 0.000000213 7 7 0.000001076 -0.000000335 0.000000709 8 7 -0.000000101 -0.000000119 -0.000000344 9 7 -0.000000505 -0.000001913 -0.000001106 10 6 0.000000729 -0.000000533 0.000000315 11 6 0.000000716 -0.000000186 0.000000610 12 6 0.000000438 0.000000209 0.000000337 13 6 0.000000035 0.000000437 0.000000121 14 6 -0.000000141 0.000000414 0.000000051 15 6 -0.000000438 0.000000832 -0.000000107 16 6 -0.000000116 0.000000469 0.000000157 17 6 -0.000000224 0.000000081 -0.000000033 18 6 -0.000000163 0.000000002 -0.000000170 19 6 -0.000000354 -0.000001655 -0.000000871 20 6 -0.000000185 -0.000000587 -0.000000418 21 6 -0.000000142 -0.000000725 -0.000000306 22 6 -0.000000185 -0.000001150 -0.000000549 23 6 -0.000000307 -0.000001297 -0.000000696 24 6 -0.000000400 -0.000001046 -0.000000682 25 6 -0.000000392 -0.000000704 -0.000000605 26 6 -0.000000014 0.000000563 0.000000208 27 6 -0.000000078 0.000000434 0.000000089 28 6 -0.000000158 0.000000702 0.000000136 29 6 0.000000061 0.000000990 0.000000351 30 6 0.000000167 0.000001088 0.000000554 31 6 0.000000082 0.000000891 0.000000460 32 1 0.000000734 -0.000000910 0.000000318 33 1 0.000000697 0.000000306 0.000000640 34 1 -0.000000104 -0.000000177 -0.000000042 35 1 -0.000000006 0.000000811 0.000000257 36 1 -0.000000080 -0.000000005 -0.000000050 37 1 -0.000000015 -0.000000650 -0.000000214 38 1 -0.000000131 -0.000001271 -0.000000539 39 1 -0.000000527 -0.000001191 -0.000000883 40 1 -0.000000408 -0.000000538 -0.000000576 41 1 -0.000000209 0.000000208 -0.000000092 42 1 0.000000012 0.000001157 0.000000414 43 1 0.000000257 0.000001353 0.000000682 44 1 0.000000499 0.000000423 0.000000579 45 1 0.000000401 -0.000000014 0.000000321 46 1 -0.000000567 0.000000520 -0.000000306 47 1 -0.000000564 0.000000911 -0.000000173 48 1 -0.000000462 0.000000934 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000051 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -2.91D-11 DEPred=-1.60D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00301 0.00324 0.00409 0.00734 Eigenvalues --- 0.00835 0.00954 0.01116 0.01365 0.01631 Eigenvalues --- 0.01806 0.01903 0.02050 0.02074 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02186 0.02193 Eigenvalues --- 0.02194 0.02211 0.02218 0.02225 0.02237 Eigenvalues --- 0.02244 0.02262 0.02268 0.02298 0.02422 Eigenvalues --- 0.02481 0.02500 0.03234 0.04612 0.04696 Eigenvalues --- 0.04906 0.05077 0.05456 0.05553 0.05602 Eigenvalues --- 0.05661 0.05945 0.06682 0.06844 0.07305 Eigenvalues --- 0.07428 0.08563 0.08565 0.09755 0.12701 Eigenvalues --- 0.15024 0.15537 0.15750 0.15889 0.15955 Eigenvalues --- 0.15989 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16016 0.16053 0.16157 0.16820 0.18364 Eigenvalues --- 0.18939 0.19531 0.20659 0.22002 0.22177 Eigenvalues --- 0.22432 0.22913 0.23238 0.23415 0.23948 Eigenvalues --- 0.24449 0.24641 0.24845 0.24954 0.25029 Eigenvalues --- 0.25200 0.25210 0.25784 0.25956 0.27382 Eigenvalues --- 0.27788 0.29401 0.29767 0.30363 0.31275 Eigenvalues --- 0.32571 0.33548 0.34446 0.34503 0.34551 Eigenvalues --- 0.34672 0.34782 0.34841 0.35114 0.35339 Eigenvalues --- 0.35419 0.35468 0.35482 0.35496 0.35503 Eigenvalues --- 0.35682 0.35872 0.35972 0.36482 0.36800 Eigenvalues --- 0.40267 0.40376 0.40977 0.41817 0.42431 Eigenvalues --- 0.43001 0.44410 0.45510 0.45952 0.46737 Eigenvalues --- 0.46897 0.46983 0.47497 0.47710 0.48081 Eigenvalues --- 0.48101 0.48558 0.49123 0.51543 0.52363 Eigenvalues --- 0.53007 0.54104 0.54761 0.56741 0.59556 Eigenvalues --- 0.63082 0.68306 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.90323074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81539993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11096 D10 -0.00343 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53494 D17 1.53886 -0.00000 0.00000 -0.00002 -0.00002 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92599 -0.00000 0.00000 -0.00001 -0.00001 0.92598 D31 3.04230 -0.00000 0.00000 -0.00001 -0.00001 3.04229 D32 -1.12733 -0.00000 0.00000 -0.00001 -0.00001 -1.12734 D33 3.05458 0.00000 0.00000 -0.00001 -0.00001 3.05457 D34 -1.11229 -0.00000 0.00000 -0.00001 -0.00001 -1.11230 D35 1.00126 -0.00000 0.00000 -0.00001 -0.00001 1.00126 D36 -1.14022 0.00000 0.00000 -0.00001 -0.00001 -1.14023 D37 0.97610 0.00000 0.00000 -0.00001 -0.00001 0.97609 D38 3.08965 -0.00000 0.00000 -0.00001 -0.00001 3.08964 D39 -1.05364 -0.00000 0.00000 -0.00000 -0.00000 -1.05364 D40 1.07467 -0.00000 0.00000 -0.00000 -0.00000 1.07467 D41 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13902 D42 3.11896 -0.00000 0.00000 -0.00000 -0.00000 3.11896 D43 -1.03592 -0.00000 0.00000 -0.00000 -0.00000 -1.03592 D44 1.02844 -0.00000 0.00000 -0.00000 -0.00000 1.02844 D45 1.01283 -0.00000 0.00000 -0.00000 -0.00000 1.01282 D46 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D47 -1.07770 0.00000 0.00000 -0.00000 -0.00000 -1.07770 D48 -0.01222 -0.00000 0.00000 0.00000 0.00000 -0.01221 D49 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 0.00000 0.00000 -2.11173 D53 1.04535 0.00000 0.00000 0.00000 0.00000 1.04535 D54 1.00706 0.00000 0.00000 -0.00000 -0.00000 1.00706 D55 3.10212 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09028 0.00000 0.00000 -0.00000 -0.00000 -1.09028 D57 -1.13064 0.00000 0.00000 -0.00000 -0.00000 -1.13064 D58 0.96442 0.00000 0.00000 -0.00000 -0.00000 0.96442 D59 3.05521 0.00000 0.00000 -0.00000 -0.00000 3.05521 D60 3.08671 -0.00000 0.00000 -0.00000 -0.00000 3.08671 D61 -1.10142 -0.00000 0.00000 -0.00000 -0.00000 -1.10142 D62 0.98937 -0.00000 0.00000 -0.00000 -0.00000 0.98937 D63 2.36310 0.00000 0.00000 0.00001 0.00001 2.36311 D64 -0.80578 0.00000 0.00000 0.00000 0.00000 -0.80577 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34313 -0.00000 0.00000 0.00000 0.00000 1.34314 D67 0.30238 0.00000 0.00000 0.00001 0.00001 0.30239 D68 -2.86650 -0.00000 0.00000 0.00000 0.00000 -2.86650 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D71 3.10458 -0.00000 0.00000 0.00000 0.00000 3.10458 D72 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02209 D73 2.87555 0.00000 0.00000 0.00003 0.00003 2.87559 D74 -0.26718 0.00000 0.00000 0.00003 0.00003 -0.26715 D75 -0.28172 0.00000 0.00000 0.00003 0.00003 -0.28169 D76 2.85873 0.00000 0.00000 0.00003 0.00003 2.85876 D77 3.13060 -0.00000 0.00000 0.00000 0.00000 3.13060 D78 -0.02932 0.00000 0.00000 0.00000 0.00000 -0.02931 D79 -0.00986 -0.00000 0.00000 0.00000 0.00000 -0.00986 D80 3.11341 0.00000 0.00000 0.00000 0.00000 3.11341 D81 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D82 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D83 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00619 0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11731 0.00000 0.00000 -0.00000 -0.00000 -3.11731 D88 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.302758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385672 9.362121 -0.037218 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112116 11.203154 5.091037 6 7 0 2.121023 10.930789 5.943348 7 7 0 2.693678 12.620086 4.554213 8 7 0 -0.489478 7.380937 6.490352 9 7 0 3.765181 4.212908 11.971174 10 6 0 3.042579 11.805246 5.581968 11 6 0 1.470625 12.207269 4.271774 12 6 0 -0.110444 10.433806 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342379 4.378588 15 6 0 -1.365412 7.118364 3.455845 16 6 0 -1.475688 7.893890 5.808074 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980340 4.693054 11.260705 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115293 6.360956 10.059321 22 6 0 0.815498 5.787397 10.908882 23 6 0 2.015230 5.282803 10.387685 24 6 0 2.268804 5.360811 9.012040 25 6 0 1.328256 5.933727 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290383 1.977403 28 6 0 1.298766 9.721225 0.664967 29 6 0 0.334482 10.506830 0.054044 30 6 0 -0.784008 10.869551 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999154 11.859978 6.084399 33 1 0 0.817758 12.603235 3.506337 34 1 0 0.899804 7.981509 5.328989 35 1 0 -2.211591 8.976514 4.141973 36 1 0 -2.733929 7.069895 8.956928 37 1 0 -1.029186 6.767784 10.479554 38 1 0 0.623814 5.734972 11.975143 39 1 0 3.197293 4.970227 8.609490 40 1 0 1.519203 5.987902 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457836 10.824855 -0.975041 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941234 11.084641 4.838251 45 1 0 -0.252089 10.109417 6.148104 46 1 0 -0.484093 6.498938 3.637847 47 1 0 -2.259491 6.516010 3.635506 48 1 0 -1.365081 7.426622 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792268 0.000000 5 N 5.440886 3.880614 5.595565 2.843474 0.000000 6 N 5.929240 5.180979 6.188532 3.081977 1.348521 7 N 7.626375 5.322567 5.638302 4.493408 2.190255 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160638 10 C 7.209983 5.840115 6.162438 4.059588 2.080917 11 C 6.591081 4.015310 5.244005 3.806201 1.344607 12 C 4.083920 3.010231 5.825085 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712594 3.806516 5.595227 2.956776 5.049505 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918817 18 C 2.540691 6.346390 8.771074 4.069493 5.336442 19 C 8.183348 11.567878 12.239154 7.971782 9.161684 20 C 3.979761 7.629692 9.468513 4.746036 6.046890 21 C 4.695408 8.721529 10.825984 6.070224 7.045372 22 C 6.069392 9.946162 11.621584 6.956298 7.953975 23 C 6.759370 10.210737 11.200745 6.758589 7.995039 24 C 6.292598 9.301517 9.895111 5.600519 7.130579 25 C 4.977809 7.982464 8.958202 4.462488 6.107429 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032857 4.671300 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706062 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996722 6.915253 6.805645 4.783535 3.123007 33 H 6.773497 3.408131 5.051728 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243669 10.599966 6.037769 6.842587 37 H 4.419285 8.733949 11.357567 6.574321 7.300260 38 H 6.766167 10.809413 12.671116 7.978636 8.805133 39 H 7.118209 9.740329 9.732062 5.787291 7.454988 40 H 4.921869 7.361140 7.946753 3.611218 5.605497 41 H 6.555467 4.510836 2.588858 2.248958 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363314 2.554622 4.507585 5.765148 5.436252 44 H 4.147559 2.310564 6.148625 3.359228 2.072243 45 H 3.493729 3.840092 6.765682 2.719872 2.043210 46 H 4.204658 4.648917 5.471698 2.621515 5.175837 47 H 3.462399 4.386881 6.570144 3.939622 5.954462 48 H 4.608772 3.468555 4.877586 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174305 11.262330 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949256 0.000000 11 C 2.201494 1.321381 5.661941 11.333824 2.085490 12 C 2.431347 3.599748 3.369475 10.035818 3.469843 13 C 3.294097 4.408516 2.965740 10.002560 4.286391 14 C 4.605999 5.890922 2.475703 10.044541 5.723480 15 C 5.733888 6.924707 3.169296 10.357388 6.776255 16 C 4.709287 6.425941 1.304314 8.888202 5.980348 17 C 6.026523 8.034780 2.305407 7.756078 7.342364 18 C 5.239035 7.363629 1.377528 6.858529 6.544691 19 C 8.241484 10.387350 6.482331 1.162447 9.101384 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544136 8.796206 3.730672 4.829841 7.723933 22 C 7.267421 9.518142 4.875012 3.508292 8.339689 23 C 7.187703 9.398160 5.085758 2.591224 8.166555 24 C 6.361082 8.529350 4.248287 3.509031 7.341312 25 C 5.528311 7.723602 2.867694 4.831147 6.642102 26 C 4.020023 4.364046 4.422004 11.336532 4.649150 27 C 4.392775 4.472594 5.178353 11.502845 4.771728 28 C 5.477267 5.047317 6.527624 12.816204 5.617911 29 C 6.168903 5.503015 7.202512 13.906874 6.291074 30 C 5.910149 5.410804 6.683837 13.779426 6.198071 31 C 4.904460 4.860922 5.358900 12.560477 5.426621 32 H 2.100158 2.150233 6.354088 9.653318 1.081882 33 H 3.230262 2.148815 6.155129 12.277555 3.145609 34 H 3.250703 5.033355 1.907763 8.156676 4.390495 35 H 5.082882 6.124315 3.320606 10.941213 6.138535 36 H 6.896283 8.924541 3.349373 7.712748 8.196459 37 H 6.916039 9.122435 4.071974 5.633673 8.120446 38 H 8.100661 10.332441 5.833657 3.490685 9.141736 39 H 6.617777 8.672903 4.888205 3.492413 7.477119 40 H 5.113152 7.202292 2.520602 5.645557 6.203429 41 H 4.183825 4.542645 4.921151 10.694480 4.576755 42 H 7.116285 6.228523 8.275873 14.908415 7.115927 43 H 6.706929 6.081072 7.445289 14.692667 6.967131 44 H 3.259191 3.956116 4.080558 10.965840 4.116206 45 H 2.519570 4.185867 2.760090 9.209529 3.748490 46 H 5.634116 6.957472 2.985756 9.629466 6.661376 47 H 6.633650 7.914395 3.468600 10.539654 7.738002 48 H 6.077374 6.932104 4.175958 11.318649 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206682 4.782654 4.811811 3.912256 4.669376 18 C 6.668400 4.379654 4.264191 3.667535 4.343076 19 C 10.372455 8.959371 8.919459 8.913838 9.256539 20 C 7.384575 5.359480 5.276394 4.929843 5.474043 21 C 8.377960 6.405277 6.523199 6.142312 6.763310 22 C 9.257168 7.483816 7.588856 7.339880 7.878807 23 C 9.254685 7.671063 7.620575 7.537463 7.927700 24 C 8.365477 6.824779 6.588369 6.593486 6.867883 25 C 7.388015 5.626402 5.333139 5.231901 5.558178 26 C 3.299397 2.514436 1.523585 2.534722 2.994945 27 C 3.722117 3.582389 2.532631 3.619745 3.661445 28 C 4.383949 4.722565 3.806927 4.766820 4.654216 29 C 4.687382 5.081692 4.350803 5.121834 5.093485 30 C 4.352962 4.392764 3.848346 4.420318 4.634645 31 C 3.662053 3.108387 2.562023 3.123647 3.613934 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856223 3.584156 4.860729 5.903608 34 H 4.393244 2.660801 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125364 5.740526 5.871102 4.948550 5.668959 37 H 8.624012 6.561615 6.817070 6.309184 7.040485 38 H 10.097010 8.346868 8.551740 8.271210 8.857157 39 H 8.612314 7.280002 6.928635 7.069269 7.210605 40 H 6.834576 5.136158 4.614362 4.607184 4.787175 41 H 4.015234 3.823540 2.724451 3.859962 3.813350 42 H 5.519590 6.129675 5.434664 6.172693 6.057644 43 H 4.999103 5.073584 4.697649 5.095490 5.347855 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157942 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573662 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959011 12.720560 9.088493 31 C 4.527719 6.852623 6.606899 11.480716 7.760638 32 H 6.766100 7.943255 7.057134 8.899266 7.152625 33 H 5.721523 7.617200 7.213857 11.286184 8.078243 34 H 2.424905 4.172536 3.157306 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622581 13.916734 10.609860 43 H 6.514816 8.776123 8.661960 13.615659 9.866205 44 H 3.377439 5.133839 5.001946 9.873147 6.122242 45 H 2.553699 3.920527 3.531731 8.119376 4.475506 46 H 2.763881 4.792069 4.182824 8.565715 5.078428 47 H 2.689415 4.480470 4.393009 9.429881 5.578908 48 H 3.434330 5.703752 5.399354 10.233997 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022838 7.913539 6.703398 27 C 8.694179 9.600963 9.353258 8.130380 7.046298 28 C 10.076947 10.983913 10.711870 9.467196 8.407666 29 C 10.839564 11.846178 11.700406 10.510414 9.369542 30 C 10.323219 11.429822 11.446943 10.351618 9.121680 31 C 8.969772 10.100251 10.178810 9.135865 7.874092 32 H 7.935233 8.383767 8.106384 7.335146 6.827056 33 H 9.098255 10.062471 10.118084 9.212546 8.154965 34 H 5.102221 5.996369 5.841027 4.723038 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658445 7.383500 6.400738 42 H 11.916879 12.912456 12.737792 11.527236 10.408344 43 H 11.054545 12.213351 12.313456 11.264008 10.001438 44 H 7.089073 8.246179 8.555596 7.777345 6.541463 45 H 5.419160 6.518022 6.812561 6.091493 4.901694 46 H 6.433536 7.420457 7.299721 6.144569 4.914768 47 H 6.773997 7.930223 8.086159 7.123697 5.812321 48 H 7.826130 8.928373 8.927831 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602836 6.421573 7.185123 7.198489 33 H 3.146050 3.667045 4.075627 4.067775 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335683 9.140627 10.510389 11.159359 10.518567 38 H 10.050189 10.625924 12.011072 12.843946 12.381484 39 H 8.135179 8.166954 9.449435 10.585146 10.568389 40 H 5.882131 6.108442 7.447378 8.458349 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187413 3.923981 4.232593 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021866 4.968817 0.000000 35 H 2.829145 7.117636 4.768029 3.475604 0.000000 36 H 7.850474 8.748184 8.540566 5.215074 5.204980 37 H 9.141744 8.398335 9.278440 5.632269 6.814800 38 H 11.035871 9.143822 10.905564 7.021002 8.938997 39 H 9.430086 7.381581 9.485103 5.010785 8.078680 40 H 7.114302 6.455506 7.563516 2.741022 5.624197 41 H 3.368866 5.263989 4.229901 3.170420 4.520191 42 H 3.389600 7.965431 4.834762 6.929700 6.060201 43 H 2.135722 7.988079 4.097729 6.552745 4.572315 44 H 2.805729 5.153782 2.678465 3.641384 2.557893 45 H 4.104092 4.597998 3.787167 2.554565 3.024514 46 H 4.246283 7.404450 6.242961 2.640672 3.062152 47 H 4.424728 8.586368 6.822057 3.872559 2.512545 48 H 3.062969 7.870794 5.724473 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084133 7.318126 5.417742 42 H 11.087429 12.242499 13.915521 11.560472 9.477003 43 H 9.722766 11.166676 13.133769 11.533020 9.224030 44 H 6.024569 7.104033 9.055582 8.290700 6.096700 45 H 4.825734 5.525563 7.338757 6.660926 4.586990 46 H 5.803479 6.868650 8.445213 6.372346 4.036977 47 H 5.371165 6.958306 8.858500 7.543636 5.157179 48 H 6.700469 8.105880 9.917540 8.081713 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528540 0.000000 45 H 4.562663 7.194097 6.082345 1.772483 0.000000 46 H 3.490573 6.393709 6.056788 4.762208 4.403497 47 H 4.891590 6.870746 5.982613 4.904773 4.822385 48 H 3.550467 5.129566 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695826783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000028 -0.000005 0.000010 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1358 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2122 321. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000000528 0.000000096 2 9 0.000000264 0.000001012 0.000000571 3 9 -0.000000241 0.000000575 0.000000001 4 8 -0.000000096 0.000000099 -0.000000200 5 7 0.000000705 0.000000045 0.000000252 6 7 0.000000622 -0.000000524 0.000000511 7 7 0.000000596 -0.000000360 0.000000398 8 7 -0.000000236 0.000000114 -0.000000014 9 7 -0.000000424 -0.000001962 -0.000001035 10 6 0.000000687 -0.000000758 0.000000449 11 6 0.000000694 0.000000114 0.000000640 12 6 0.000000413 0.000000031 0.000000366 13 6 0.000000091 0.000000351 0.000000172 14 6 -0.000000119 0.000000581 0.000000120 15 6 -0.000000467 0.000000682 -0.000000127 16 6 -0.000000143 0.000000230 -0.000000086 17 6 0.000000046 0.000000131 -0.000000098 18 6 -0.000000144 -0.000000374 -0.000000119 19 6 -0.000000386 -0.000001658 -0.000000889 20 6 -0.000000227 -0.000000502 -0.000000346 21 6 -0.000000115 -0.000000760 -0.000000454 22 6 -0.000000142 -0.000001085 -0.000000549 23 6 -0.000000399 -0.000001237 -0.000000740 24 6 -0.000000464 -0.000001087 -0.000000780 25 6 -0.000000328 -0.000000726 -0.000000492 26 6 0.000000096 0.000000534 0.000000252 27 6 -0.000000084 0.000000463 0.000000055 28 6 -0.000000109 0.000000661 0.000000184 29 6 0.000000022 0.000000998 0.000000364 30 6 0.000000160 0.000001106 0.000000497 31 6 0.000000165 0.000000920 0.000000426 32 1 0.000000814 -0.000000911 0.000000354 33 1 0.000000783 0.000000226 0.000000790 34 1 -0.000000192 -0.000000087 -0.000000082 35 1 0.000000006 0.000000802 0.000000293 36 1 -0.000000024 0.000000039 -0.000000016 37 1 0.000000002 -0.000000606 -0.000000220 38 1 -0.000000100 -0.000001257 -0.000000532 39 1 -0.000000546 -0.000001218 -0.000000852 40 1 -0.000000445 -0.000000589 -0.000000543 41 1 -0.000000194 0.000000208 -0.000000091 42 1 0.000000017 0.000001157 0.000000421 43 1 0.000000260 0.000001352 0.000000692 44 1 0.000000522 0.000000375 0.000000557 45 1 0.000000399 0.000000029 0.000000365 46 1 -0.000000589 0.000000518 -0.000000319 47 1 -0.000000590 0.000000885 -0.000000183 48 1 -0.000000475 0.000000936 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000047 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= -2.09D-11 DEPred=-1.30D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00293 0.00324 0.00408 0.00730 Eigenvalues --- 0.00827 0.00958 0.01127 0.01358 0.01632 Eigenvalues --- 0.01806 0.01907 0.02051 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02192 Eigenvalues --- 0.02195 0.02210 0.02218 0.02225 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02297 0.02425 Eigenvalues --- 0.02480 0.02500 0.03239 0.04616 0.04695 Eigenvalues --- 0.04949 0.05093 0.05460 0.05552 0.05601 Eigenvalues --- 0.05726 0.05946 0.06686 0.06840 0.07312 Eigenvalues --- 0.07424 0.08552 0.08569 0.09766 0.12696 Eigenvalues --- 0.14992 0.15538 0.15754 0.15902 0.15956 Eigenvalues --- 0.15989 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16016 0.16054 0.16157 0.16806 0.18417 Eigenvalues --- 0.18973 0.19528 0.20670 0.22008 0.22212 Eigenvalues --- 0.22478 0.22912 0.23249 0.23429 0.23945 Eigenvalues --- 0.24436 0.24639 0.24848 0.24954 0.25029 Eigenvalues --- 0.25192 0.25212 0.25784 0.25994 0.27368 Eigenvalues --- 0.27786 0.29396 0.29761 0.30342 0.31264 Eigenvalues --- 0.32543 0.33548 0.34451 0.34505 0.34551 Eigenvalues --- 0.34680 0.34788 0.34850 0.35118 0.35339 Eigenvalues --- 0.35419 0.35468 0.35480 0.35498 0.35503 Eigenvalues --- 0.35681 0.35869 0.35973 0.36489 0.36815 Eigenvalues --- 0.40259 0.40383 0.40993 0.41820 0.42434 Eigenvalues --- 0.42996 0.44428 0.45508 0.45952 0.46729 Eigenvalues --- 0.46902 0.46984 0.47501 0.47722 0.48087 Eigenvalues --- 0.48107 0.48530 0.49158 0.51581 0.52419 Eigenvalues --- 0.52911 0.54086 0.54786 0.56711 0.59567 Eigenvalues --- 0.62980 0.68332 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.50904267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83236344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 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0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.151318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385684 9.362137 -0.037212 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112109 11.203155 5.091037 6 7 0 2.121027 10.930788 5.943333 7 7 0 2.693650 12.620111 4.554215 8 7 0 -0.489477 7.380928 6.490349 9 7 0 3.765173 4.212898 11.971178 10 6 0 3.042571 11.805259 5.581954 11 6 0 1.470598 12.207287 4.271785 12 6 0 -0.110446 10.433798 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365404 7.118357 3.455840 16 6 0 -1.475686 7.893881 5.808070 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980334 4.693046 11.260708 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360993 10.059325 22 6 0 0.815514 5.787433 10.908888 23 6 0 2.015226 5.282797 10.387687 24 6 0 2.268784 5.360766 9.012036 25 6 0 1.328238 5.933684 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506839 0.054049 30 6 0 -0.784003 10.869555 0.796807 31 6 0 -0.896211 10.438667 2.108270 32 1 0 3.999152 11.859993 6.084374 33 1 0 0.817718 12.603258 3.506361 34 1 0 0.899807 7.981503 5.328986 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733923 7.069904 8.956929 37 1 0 -1.029152 6.767855 10.479560 38 1 0 0.623844 5.735040 11.975153 39 1 0 3.197258 4.970148 8.609483 40 1 0 1.519171 5.987828 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457846 10.824867 -0.975035 43 1 0 -1.571148 11.482241 0.371399 44 1 0 -0.941241 11.084628 4.838260 45 1 0 -0.252084 10.109406 6.148108 46 1 0 -0.484086 6.498931 3.637843 47 1 0 -2.259484 6.516001 3.635499 48 1 0 -1.365071 7.426616 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792266 0.000000 5 N 5.440877 3.880608 5.595559 2.843479 0.000000 6 N 5.929241 5.180973 6.188507 3.081973 1.348521 7 N 7.626365 5.322553 5.638302 4.493423 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005815 10.160649 10 C 7.209981 5.840105 6.162416 4.059593 2.080916 11 C 6.591066 4.015298 5.244017 3.806219 1.344607 12 C 4.083909 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595233 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973994 5.918809 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971786 9.161694 20 C 3.979761 7.629691 9.468515 4.746037 6.046892 21 C 4.695408 8.721514 10.825975 6.070212 7.045346 22 C 6.069392 9.946150 11.621577 6.956289 7.953956 23 C 6.759370 10.210737 11.200749 6.758592 7.995047 24 C 6.292597 9.301529 9.895127 5.600535 7.130614 25 C 4.977808 7.982476 8.958218 4.462506 6.107465 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647765 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144005 30 C 6.921814 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915242 6.805614 4.783538 3.123007 33 H 6.773475 3.408118 5.051761 4.296242 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237397 35 H 2.843253 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599966 6.037767 6.842577 37 H 4.419286 8.733923 11.357548 6.574299 7.300210 38 H 6.766168 10.809395 12.671102 7.978621 8.805098 39 H 7.118208 9.740350 9.732089 5.787318 7.455045 40 H 4.921867 7.361164 7.946782 3.611256 5.605562 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989787 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147538 2.310567 6.148628 3.359227 2.072243 45 H 3.493721 3.840098 6.765679 2.719869 2.043210 46 H 4.204663 4.648920 5.471705 2.621515 5.175841 47 H 3.462408 4.386883 6.570150 3.939622 5.954464 48 H 4.608777 3.468558 4.877591 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174322 11.262359 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949285 0.000000 11 C 2.201495 1.321381 5.661948 11.333842 2.085491 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294093 4.408520 2.965740 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044542 5.723482 15 C 5.733887 6.924713 3.169295 10.357388 6.776257 16 C 4.709294 6.425945 1.304314 8.888202 5.980355 17 C 6.026525 8.034774 2.305407 7.756076 7.342365 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241500 10.387377 6.482332 1.162447 9.101411 20 C 5.627297 7.864368 2.461131 5.389824 6.850491 21 C 6.544118 8.796184 3.730669 4.829841 7.723916 22 C 7.267407 9.518127 4.875009 3.508292 8.339678 23 C 7.187718 9.398182 5.085758 2.591224 8.166579 24 C 6.361127 8.529407 4.248290 3.509031 7.341369 25 C 5.528357 7.723656 2.867698 4.831146 6.642157 26 C 4.020010 4.364045 4.422004 11.336535 4.649139 27 C 4.392756 4.472596 5.178354 11.502850 4.771714 28 C 5.477245 5.047314 6.527626 12.816208 5.617891 29 C 6.168882 5.503004 7.202513 13.906878 6.291052 30 C 5.910133 5.410789 6.683837 13.779429 6.198052 31 C 4.904448 4.860911 5.358900 12.560480 5.426607 32 H 2.100159 2.150233 6.354103 9.653355 1.081882 33 H 3.230263 2.148814 6.155133 12.277571 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124311 3.320606 10.941213 6.138534 36 H 6.896284 8.924530 3.349372 7.712744 8.196458 37 H 6.915996 9.122382 4.071967 5.633674 8.120400 38 H 8.100631 10.332406 5.833653 3.490685 9.141706 39 H 6.617844 8.672990 4.888211 3.492413 7.477205 40 H 5.113228 7.202379 2.520611 5.645557 6.203517 41 H 4.183806 4.542654 4.921153 10.694485 4.576744 42 H 7.116263 6.228509 8.275874 14.908420 7.115903 43 H 6.706915 6.081053 7.445289 14.692670 6.967111 44 H 3.259193 3.956112 4.080550 10.965835 4.116205 45 H 2.519575 4.185867 2.760087 9.209523 3.748492 46 H 5.634115 6.957484 2.985755 9.629466 6.661380 47 H 6.633650 7.914400 3.468601 10.539655 7.738005 48 H 6.077368 6.932107 4.175957 11.318649 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206669 4.782642 4.811807 3.912256 4.669382 18 C 6.668399 4.379646 4.264189 3.667535 4.343079 19 C 10.372472 8.959369 8.919461 8.913839 9.256540 20 C 7.384579 5.359473 5.276393 4.929843 5.474044 21 C 8.377934 6.405249 6.523185 6.142308 6.763316 22 C 9.257148 7.483793 7.588845 7.339877 7.878812 23 C 9.254698 7.671060 7.620575 7.537463 7.927701 24 C 8.365521 6.824796 6.588382 6.593491 6.867879 25 C 7.388058 5.626421 5.333154 5.231906 5.558174 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661449 28 C 4.383956 4.722564 3.806927 4.766822 4.654221 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634650 31 C 3.662048 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393259 2.660800 1.921889 2.471306 3.063475 35 H 4.900337 2.736176 2.167519 1.093514 2.153953 36 H 8.125348 5.740512 5.871097 4.948550 5.668966 37 H 8.623957 6.561568 6.817044 6.309175 7.040493 38 H 10.096973 8.346834 8.551723 8.271205 8.857165 39 H 8.612384 7.280035 6.928658 7.069276 7.210598 40 H 6.834651 5.136200 4.614393 4.607193 4.787164 41 H 4.015251 3.823539 2.724450 3.859963 3.813354 42 H 5.519589 6.129675 5.434664 6.172695 6.057650 43 H 4.999092 5.073585 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175424 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766109 7.943262 7.057148 8.899300 7.152644 33 H 5.721520 7.617181 7.213851 11.286197 8.078243 34 H 2.424905 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183247 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615661 9.866204 44 H 3.377430 5.133818 5.001932 9.873141 6.122230 45 H 2.553699 3.920515 3.531722 8.119370 4.475497 46 H 2.763881 4.792075 4.182826 8.565716 5.078430 47 H 2.689416 4.480479 4.393014 9.429882 5.578911 48 H 3.434330 5.703757 5.399356 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022839 7.913553 6.703413 27 C 8.694168 9.600954 9.353261 8.130396 7.046314 28 C 10.076936 10.983904 10.711873 9.467212 8.407681 29 C 10.839552 11.846168 11.700409 10.510429 9.369557 30 C 10.323206 11.429812 11.446944 10.351631 9.121694 31 C 8.969758 10.100240 10.178811 9.135878 7.874106 32 H 7.935222 8.383762 8.106415 7.335212 6.827118 33 H 9.098224 10.062448 10.118093 9.212586 8.155004 34 H 5.102211 5.996362 5.841030 4.723052 3.529165 35 H 6.800776 8.069989 8.397526 7.540880 6.166314 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658449 7.383517 6.400754 42 H 11.916868 12.912447 12.737795 11.527250 10.408359 43 H 11.054532 12.213340 12.313457 11.264021 10.001451 44 H 7.089039 8.246150 8.555588 7.777357 6.541476 45 H 5.419127 6.517994 6.812553 6.091506 4.901711 46 H 6.433543 7.420463 7.299721 6.144564 4.914762 47 H 6.774010 7.930234 8.086160 7.123688 5.812312 48 H 7.826134 8.928377 8.927831 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602815 6.421545 7.185095 7.198466 33 H 3.146066 3.667074 4.075655 4.067793 3.593455 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050172 10.625909 12.011057 12.843929 12.381466 39 H 8.135204 8.166980 9.449462 10.585171 10.568413 40 H 5.882160 6.108473 7.447407 8.458377 8.302537 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984978 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732843 5.438472 5.221474 47 H 4.004155 4.723185 5.635491 5.956700 5.402652 48 H 2.662884 3.187417 3.923986 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117636 4.768022 3.475604 0.000000 36 H 7.850470 8.748189 8.540541 5.215072 5.204979 37 H 9.141718 8.398295 9.278380 5.632249 6.814789 38 H 11.035853 9.143797 10.905523 7.020989 8.938991 39 H 9.430109 7.381678 9.485169 5.010808 8.078688 40 H 7.114329 6.455600 7.563585 2.741059 5.624206 41 H 3.368866 5.263971 4.229934 3.170420 4.520192 42 H 3.389600 7.965400 4.834779 6.929699 6.060202 43 H 2.135722 7.988055 4.097725 6.552744 4.572316 44 H 2.805733 5.153782 2.678455 3.641381 2.557888 45 H 4.104095 4.598002 3.787162 2.554561 3.024520 46 H 4.246287 7.404452 6.242979 2.640671 3.062152 47 H 4.424731 8.586370 6.822062 3.872559 2.512545 48 H 3.062973 7.870789 5.724486 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802572 10.084119 7.318154 5.417775 42 H 11.087428 12.242477 13.915504 11.560497 9.477030 43 H 9.722762 11.166652 13.133751 11.533043 9.224054 44 H 6.024547 7.103979 9.055542 8.290728 6.096734 45 H 4.825720 5.525511 7.338718 6.660953 4.587029 46 H 5.803486 6.868661 8.445222 6.372337 4.036962 47 H 5.371176 6.958327 8.858517 7.543621 5.157156 48 H 6.700475 8.105885 9.917545 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984924 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772483 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891595 6.870751 5.982616 4.904768 4.822387 48 H 3.550470 5.129572 4.542705 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694059844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000026 0.000005 -0.000009 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000000430 0.000000235 2 9 0.000000355 0.000000970 0.000000607 3 9 -0.000000208 0.000000555 -0.000000021 4 8 -0.000000043 -0.000000055 -0.000000071 5 7 0.000000378 -0.000000221 0.000000573 6 7 0.000000527 -0.000000387 0.000000210 7 7 0.000001057 -0.000000336 0.000000700 8 7 -0.000000122 -0.000000130 -0.000000317 9 7 -0.000000489 -0.000001921 -0.000001092 10 6 0.000000731 -0.000000536 0.000000328 11 6 0.000000711 -0.000000167 0.000000605 12 6 0.000000431 0.000000213 0.000000350 13 6 0.000000035 0.000000412 0.000000122 14 6 -0.000000144 0.000000447 0.000000061 15 6 -0.000000444 0.000000815 -0.000000111 16 6 -0.000000114 0.000000463 0.000000129 17 6 -0.000000199 0.000000065 -0.000000039 18 6 -0.000000148 -0.000000002 -0.000000153 19 6 -0.000000361 -0.000001654 -0.000000877 20 6 -0.000000189 -0.000000580 -0.000000405 21 6 -0.000000143 -0.000000728 -0.000000329 22 6 -0.000000200 -0.000001137 -0.000000542 23 6 -0.000000305 -0.000001297 -0.000000696 24 6 -0.000000400 -0.000001051 -0.000000704 25 6 -0.000000401 -0.000000698 -0.000000597 26 6 -0.000000001 0.000000565 0.000000200 27 6 -0.000000087 0.000000440 0.000000089 28 6 -0.000000146 0.000000694 0.000000144 29 6 0.000000056 0.000000991 0.000000352 30 6 0.000000161 0.000001093 0.000000549 31 6 0.000000101 0.000000885 0.000000461 32 1 0.000000737 -0.000000911 0.000000318 33 1 0.000000701 0.000000299 0.000000649 34 1 -0.000000097 -0.000000164 -0.000000066 35 1 -0.000000003 0.000000808 0.000000261 36 1 -0.000000074 -0.000000001 -0.000000051 37 1 -0.000000009 -0.000000649 -0.000000215 38 1 -0.000000129 -0.000001270 -0.000000535 39 1 -0.000000524 -0.000001194 -0.000000881 40 1 -0.000000410 -0.000000541 -0.000000570 41 1 -0.000000209 0.000000209 -0.000000094 42 1 0.000000013 0.000001158 0.000000412 43 1 0.000000256 0.000001355 0.000000682 44 1 0.000000501 0.000000415 0.000000579 45 1 0.000000399 -0.000000010 0.000000322 46 1 -0.000000568 0.000000518 -0.000000307 47 1 -0.000000564 0.000000910 -0.000000173 48 1 -0.000000464 0.000000932 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000044 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= 2.18D-11 DEPred=-1.15D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00300 0.00324 0.00410 0.00731 Eigenvalues --- 0.00831 0.00954 0.01113 0.01366 0.01632 Eigenvalues --- 0.01806 0.01905 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02194 0.02211 0.02218 0.02225 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02297 0.02422 Eigenvalues --- 0.02481 0.02500 0.03235 0.04615 0.04695 Eigenvalues --- 0.04912 0.05082 0.05460 0.05553 0.05601 Eigenvalues --- 0.05669 0.05948 0.06689 0.06846 0.07306 Eigenvalues --- 0.07433 0.08560 0.08570 0.09762 0.12705 Eigenvalues --- 0.15030 0.15539 0.15752 0.15889 0.15956 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16017 0.16054 0.16162 0.16826 0.18369 Eigenvalues --- 0.18940 0.19505 0.20664 0.22004 0.22175 Eigenvalues --- 0.22431 0.22914 0.23243 0.23422 0.23951 Eigenvalues --- 0.24449 0.24647 0.24853 0.24951 0.25033 Eigenvalues --- 0.25194 0.25222 0.25786 0.25970 0.27420 Eigenvalues --- 0.27790 0.29410 0.29770 0.30355 0.31266 Eigenvalues --- 0.32564 0.33560 0.34447 0.34504 0.34550 Eigenvalues --- 0.34672 0.34785 0.34844 0.35148 0.35339 Eigenvalues --- 0.35419 0.35470 0.35483 0.35497 0.35504 Eigenvalues --- 0.35682 0.35877 0.35973 0.36490 0.36818 Eigenvalues --- 0.40259 0.40372 0.40991 0.41824 0.42432 Eigenvalues --- 0.43001 0.44425 0.45511 0.45950 0.46735 Eigenvalues --- 0.46897 0.46979 0.47513 0.47725 0.48093 Eigenvalues --- 0.48129 0.48555 0.49142 0.51507 0.52355 Eigenvalues --- 0.52989 0.54083 0.54770 0.56713 0.59560 Eigenvalues --- 0.63039 0.68304 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.98813581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81541663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.006280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112116 11.203153 5.091037 6 7 0 2.121023 10.930789 5.943347 7 7 0 2.693676 12.620087 4.554214 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765181 4.212908 11.971174 10 6 0 3.042578 11.805246 5.581968 11 6 0 1.470623 12.207270 4.271775 12 6 0 -0.110445 10.433806 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365411 7.118363 3.455845 16 6 0 -1.475688 7.893889 5.808074 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864559 7.032009 7.769081 19 6 0 2.980340 4.693054 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360959 10.059321 22 6 0 0.815499 5.787400 10.908882 23 6 0 2.015230 5.282803 10.387685 24 6 0 2.268803 5.360808 9.012040 25 6 0 1.328254 5.933724 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721226 0.664968 29 6 0 0.334483 10.506831 0.054045 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999154 11.859978 6.084398 33 1 0 0.817756 12.603236 3.506339 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976513 4.141972 36 1 0 -2.733928 7.069896 8.956928 37 1 0 -1.029183 6.767790 10.479554 38 1 0 0.623817 5.734978 11.975144 39 1 0 3.197291 4.970221 8.609489 40 1 0 1.519200 5.987896 7.105242 41 1 0 1.957973 8.676788 2.422370 42 1 0 0.457837 10.824856 -0.975040 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941235 11.084640 4.838252 45 1 0 -0.252089 10.109416 6.148105 46 1 0 -0.484093 6.498937 3.637846 47 1 0 -2.259490 6.516009 3.635505 48 1 0 -1.365080 7.426622 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880613 5.595565 2.843474 0.000000 6 N 5.929240 5.180979 6.188531 3.081977 1.348521 7 N 7.626374 5.322566 5.638302 4.493408 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160638 10 C 7.209983 5.840114 6.162436 4.059588 2.080917 11 C 6.591079 4.015309 5.244006 3.806202 1.344607 12 C 4.083919 3.010231 5.825085 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595228 2.956776 5.049505 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346390 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971782 9.161684 20 C 3.979761 7.629692 9.468513 4.746036 6.046889 21 C 4.695408 8.721527 10.825983 6.070223 7.045369 22 C 6.069392 9.946161 11.621583 6.956297 7.953973 23 C 6.759370 10.210737 11.200745 6.758589 7.995039 24 C 6.292598 9.301518 9.895112 5.600520 7.130581 25 C 4.977809 7.982464 8.958203 4.462489 6.107431 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032857 4.671300 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996722 6.915252 6.805643 4.783535 3.123007 33 H 6.773496 3.408131 5.051730 4.296221 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243669 10.599966 6.037769 6.842586 37 H 4.419285 8.733947 11.357566 6.574319 7.300255 38 H 6.766168 10.809412 12.671115 7.978635 8.805129 39 H 7.118209 9.740330 9.732064 5.787292 7.454992 40 H 4.921869 7.361142 7.946755 3.611221 5.605501 41 H 6.555467 4.510836 2.588858 2.248958 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147557 2.310564 6.148625 3.359228 2.072243 45 H 3.493728 3.840092 6.765682 2.719872 2.043210 46 H 4.204658 4.648918 5.471698 2.621515 5.175838 47 H 3.462400 4.386882 6.570145 3.939622 5.954463 48 H 4.608773 3.468555 4.877586 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428827 0.000000 9 N 9.174305 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949257 0.000000 11 C 2.201494 1.321381 5.661942 11.333824 2.085490 12 C 2.431347 3.599748 3.369475 10.035817 3.469843 13 C 3.294097 4.408516 2.965740 10.002560 4.286391 14 C 4.605999 5.890922 2.475703 10.044541 5.723480 15 C 5.733888 6.924707 3.169296 10.357388 6.776255 16 C 4.709288 6.425941 1.304314 8.888202 5.980349 17 C 6.026522 8.034779 2.305407 7.756077 7.342363 18 C 5.239035 7.363628 1.377528 6.858529 6.544691 19 C 8.241484 10.387351 6.482331 1.162447 9.101385 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544134 8.796204 3.730672 4.829841 7.723930 22 C 7.267419 9.518139 4.875011 3.508292 8.339686 23 C 7.187703 9.398161 5.085758 2.591224 8.166556 24 C 6.361084 8.529353 4.248287 3.509031 7.341315 25 C 5.528314 7.723605 2.867694 4.831147 6.642105 26 C 4.020022 4.364046 4.422004 11.336532 4.649149 27 C 4.392774 4.472594 5.178353 11.502845 4.771727 28 C 5.477265 5.047317 6.527624 12.816204 5.617910 29 C 6.168901 5.503014 7.202512 13.906874 6.291072 30 C 5.910149 5.410803 6.683837 13.779426 6.198070 31 C 4.904460 4.860921 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354088 9.653319 1.081882 33 H 3.230262 2.148815 6.155129 12.277555 3.145609 34 H 3.250703 5.033356 1.907763 8.156676 4.390496 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896282 8.924539 3.349373 7.712748 8.196458 37 H 6.916034 9.122430 4.071973 5.633674 8.120441 38 H 8.100657 10.332437 5.833657 3.490685 9.141732 39 H 6.617782 8.672908 4.888206 3.492413 7.477124 40 H 5.113157 7.202298 2.520603 5.645557 6.203435 41 H 4.183824 4.542645 4.921151 10.694480 4.576754 42 H 7.116283 6.228522 8.275873 14.908415 7.115926 43 H 6.706928 6.081071 7.445289 14.692667 6.967130 44 H 3.259191 3.956116 4.080557 10.965839 4.116206 45 H 2.519570 4.185867 2.760089 9.209528 3.748490 46 H 5.634116 6.957472 2.985756 9.629466 6.661376 47 H 6.633650 7.914396 3.468600 10.539654 7.738002 48 H 6.077374 6.932104 4.175958 11.318649 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372455 8.959371 8.919459 8.913838 9.256539 20 C 7.384575 5.359479 5.276394 4.929843 5.474043 21 C 8.377958 6.405275 6.523198 6.142311 6.763310 22 C 9.257165 7.483814 7.588855 7.339880 7.878807 23 C 9.254685 7.671063 7.620574 7.537463 7.927700 24 C 8.365479 6.824780 6.588370 6.593487 6.867883 25 C 7.388017 5.626403 5.333140 5.231901 5.558178 26 C 3.299397 2.514436 1.523585 2.534722 2.994945 27 C 3.722117 3.582389 2.532631 3.619745 3.661445 28 C 4.383949 4.722565 3.806927 4.766820 4.654216 29 C 4.687382 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420318 4.634646 31 C 3.662053 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856223 3.584156 4.860730 5.903609 34 H 4.393245 2.660801 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125363 5.740525 5.871102 4.948550 5.668960 37 H 8.624007 6.561611 6.817067 6.309183 7.040486 38 H 10.097006 8.346865 8.551739 8.271209 8.857158 39 H 8.612318 7.280004 6.928636 7.069269 7.210604 40 H 6.834581 5.136161 4.614364 4.607185 4.787174 41 H 4.015234 3.823540 2.724450 3.859962 3.813350 42 H 5.519590 6.129675 5.434664 6.172693 6.057645 43 H 4.999102 5.073584 4.697649 5.095490 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066947 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573662 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527719 6.852623 6.606899 11.480715 7.760638 32 H 6.766101 7.943254 7.057134 8.899266 7.152625 33 H 5.721523 7.617199 7.213856 11.286184 8.078243 34 H 2.424905 4.172536 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863059 5.066324 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622581 13.916734 10.609859 43 H 6.514816 8.776122 8.661960 13.615658 9.866204 44 H 3.377438 5.133837 5.001945 9.873147 6.122241 45 H 2.553699 3.920526 3.531730 8.119375 4.475505 46 H 2.763881 4.792070 4.182824 8.565715 5.078428 47 H 2.689415 4.480471 4.393010 9.429881 5.578908 48 H 3.434330 5.703752 5.399354 10.233997 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022838 7.913539 6.703399 27 C 8.694178 9.600962 9.353258 8.130381 7.046299 28 C 10.076946 10.983912 10.711870 9.467197 8.407667 29 C 10.839562 11.846177 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446943 10.351618 9.121681 31 C 8.969770 10.100250 10.178810 9.135865 7.874093 32 H 7.935231 8.383765 8.106385 7.335149 6.827059 33 H 9.098252 10.062469 10.118084 9.212548 8.154967 34 H 5.102220 5.996368 5.841027 4.723038 3.529149 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248925 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658445 7.383501 6.400739 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054544 12.213350 12.313456 11.264009 10.001439 44 H 7.089070 8.246176 8.555595 7.777345 6.541464 45 H 5.419157 6.518019 6.812560 6.091494 4.901695 46 H 6.433537 7.420457 7.299721 6.144569 4.914767 47 H 6.773998 7.930224 8.086159 7.123696 5.812321 48 H 7.826131 8.928373 8.927831 7.816196 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421571 7.185122 7.198488 33 H 3.146051 3.667047 4.075628 4.067776 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335681 9.140625 10.510387 11.159357 10.518565 38 H 10.050188 10.625923 12.011070 12.843944 12.381482 39 H 8.135181 8.166956 9.449437 10.585147 10.568391 40 H 5.882133 6.108444 7.447380 8.458351 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004152 4.723180 5.635486 5.956695 5.402648 48 H 2.662882 3.187413 3.923981 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021866 4.968818 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748183 8.540564 5.215074 5.204980 37 H 9.141741 8.398331 9.278435 5.632267 6.814799 38 H 11.035869 9.143818 10.905560 7.021001 8.938997 39 H 9.430087 7.381587 9.485107 5.010786 8.078681 40 H 7.114304 6.455512 7.563521 2.741025 5.624198 41 H 3.368866 5.263987 4.229902 3.170420 4.520191 42 H 3.389600 7.965429 4.834763 6.929700 6.060201 43 H 2.135722 7.988078 4.097729 6.552745 4.572316 44 H 2.805729 5.153782 2.678465 3.641384 2.557892 45 H 4.104093 4.597998 3.787167 2.554565 3.024514 46 H 4.246284 7.404449 6.242961 2.640672 3.062152 47 H 4.424728 8.586368 6.822057 3.872559 2.512545 48 H 3.062969 7.870794 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305605 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084132 7.318128 5.417744 42 H 11.087429 12.242497 13.915519 11.560474 9.477005 43 H 9.722765 11.166674 13.133768 11.533022 9.224031 44 H 6.024567 7.104029 9.055578 8.290702 6.096703 45 H 4.825733 5.525559 7.338754 6.660928 4.586993 46 H 5.803480 6.868651 8.445213 6.372345 4.036976 47 H 5.371166 6.958308 8.858501 7.543635 5.157177 48 H 6.700470 8.105880 9.917540 8.081712 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528541 0.000000 45 H 4.562663 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403497 47 H 4.891591 6.870747 5.982613 4.904772 4.822385 48 H 3.550467 5.129566 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695999472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000524 0.000000103 2 9 0.000000266 0.000001010 0.000000579 3 9 -0.000000241 0.000000574 0.000000002 4 8 -0.000000103 0.000000088 -0.000000183 5 7 0.000000690 0.000000027 0.000000277 6 7 0.000000611 -0.000000523 0.000000480 7 7 0.000000619 -0.000000359 0.000000423 8 7 -0.000000228 0.000000118 -0.000000030 9 7 -0.000000431 -0.000001958 -0.000001040 10 6 0.000000695 -0.000000736 0.000000443 11 6 0.000000699 0.000000097 0.000000630 12 6 0.000000405 0.000000050 0.000000372 13 6 0.000000085 0.000000336 0.000000173 14 6 -0.000000113 0.000000587 0.000000115 15 6 -0.000000464 0.000000689 -0.000000130 16 6 -0.000000118 0.000000229 -0.000000068 17 6 0.000000025 0.000000128 -0.000000080 18 6 -0.000000153 -0.000000355 -0.000000150 19 6 -0.000000391 -0.000001654 -0.000000895 20 6 -0.000000226 -0.000000511 -0.000000347 21 6 -0.000000113 -0.000000760 -0.000000431 22 6 -0.000000137 -0.000001094 -0.000000552 23 6 -0.000000393 -0.000001240 -0.000000739 24 6 -0.000000458 -0.000001086 -0.000000761 25 6 -0.000000322 -0.000000730 -0.000000501 26 6 0.000000082 0.000000538 0.000000255 27 6 -0.000000085 0.000000462 0.000000058 28 6 -0.000000105 0.000000663 0.000000175 29 6 0.000000019 0.000000998 0.000000365 30 6 0.000000163 0.000001105 0.000000496 31 6 0.000000170 0.000000912 0.000000430 32 1 0.000000810 -0.000000911 0.000000353 33 1 0.000000778 0.000000228 0.000000779 34 1 -0.000000187 -0.000000083 -0.000000099 35 1 0.000000003 0.000000802 0.000000289 36 1 -0.000000028 0.000000038 -0.000000017 37 1 -0.000000002 -0.000000607 -0.000000221 38 1 -0.000000102 -0.000001257 -0.000000536 39 1 -0.000000547 -0.000001215 -0.000000855 40 1 -0.000000445 -0.000000584 -0.000000547 41 1 -0.000000192 0.000000206 -0.000000092 42 1 0.000000017 0.000001156 0.000000421 43 1 0.000000261 0.000001351 0.000000693 44 1 0.000000521 0.000000379 0.000000555 45 1 0.000000398 0.000000024 0.000000362 46 1 -0.000000589 0.000000518 -0.000000317 47 1 -0.000000589 0.000000887 -0.000000181 48 1 -0.000000474 0.000000936 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000041 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 1.77D-11 DEPred=-1.01D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00293 0.00324 0.00408 0.00725 Eigenvalues --- 0.00825 0.00958 0.01122 0.01360 0.01632 Eigenvalues --- 0.01806 0.01908 0.02051 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02195 0.02210 0.02218 0.02225 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02297 0.02424 Eigenvalues --- 0.02480 0.02500 0.03239 0.04618 0.04694 Eigenvalues --- 0.04949 0.05096 0.05464 0.05553 0.05600 Eigenvalues --- 0.05725 0.05949 0.06692 0.06844 0.07312 Eigenvalues --- 0.07430 0.08551 0.08573 0.09772 0.12700 Eigenvalues --- 0.15004 0.15540 0.15757 0.15899 0.15956 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16017 0.16055 0.16162 0.16814 0.18415 Eigenvalues --- 0.18970 0.19502 0.20674 0.22008 0.22208 Eigenvalues --- 0.22467 0.22914 0.23252 0.23434 0.23948 Eigenvalues --- 0.24436 0.24645 0.24855 0.24951 0.25032 Eigenvalues --- 0.25184 0.25226 0.25786 0.26001 0.27406 Eigenvalues --- 0.27788 0.29406 0.29765 0.30339 0.31255 Eigenvalues --- 0.32547 0.33559 0.34452 0.34506 0.34550 Eigenvalues --- 0.34680 0.34789 0.34852 0.35154 0.35339 Eigenvalues --- 0.35419 0.35471 0.35482 0.35498 0.35504 Eigenvalues --- 0.35682 0.35873 0.35973 0.36496 0.36826 Eigenvalues --- 0.40252 0.40380 0.41002 0.41826 0.42435 Eigenvalues --- 0.42995 0.44438 0.45509 0.45955 0.46728 Eigenvalues --- 0.46902 0.46980 0.47517 0.47733 0.48095 Eigenvalues --- 0.48141 0.48533 0.49176 0.51540 0.52396 Eigenvalues --- 0.52904 0.54068 0.54782 0.56684 0.59570 Eigenvalues --- 0.62954 0.68322 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.63124909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83091280D-03 Skip linear search -- no minimum in search direction. 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 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 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3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.672081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037212 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112109 11.203155 5.091037 6 7 0 2.121026 10.930789 5.943334 7 7 0 2.693652 12.620109 4.554215 8 7 0 -0.489477 7.380928 6.490349 9 7 0 3.765173 4.212898 11.971177 10 6 0 3.042571 11.805258 5.581956 11 6 0 1.470600 12.207286 4.271784 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365405 7.118357 3.455841 16 6 0 -1.475686 7.893882 5.808070 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980334 4.693046 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360991 10.059325 22 6 0 0.815513 5.787431 10.908887 23 6 0 2.015226 5.282797 10.387687 24 6 0 2.268785 5.360768 9.012036 25 6 0 1.328239 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734247 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721235 0.664972 29 6 0 0.334490 10.506839 0.054049 30 6 0 -0.784003 10.869555 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859992 6.084377 33 1 0 0.817721 12.603256 3.506359 34 1 0 0.899807 7.981504 5.328986 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733923 7.069904 8.956929 37 1 0 -1.029154 6.767851 10.479559 38 1 0 0.623843 5.735036 11.975152 39 1 0 3.197260 4.970152 8.609483 40 1 0 1.519173 5.987832 7.105234 41 1 0 1.957979 8.676795 2.422373 42 1 0 0.457845 10.824867 -0.975035 43 1 0 -1.571149 11.482241 0.371399 44 1 0 -0.941241 11.084629 4.838259 45 1 0 -0.252085 10.109407 6.148107 46 1 0 -0.484086 6.498932 3.637844 47 1 0 -2.259484 6.516001 3.635499 48 1 0 -1.365072 7.426616 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880609 5.595559 2.843479 0.000000 6 N 5.929241 5.180974 6.188509 3.081974 1.348521 7 N 7.626365 5.322554 5.638301 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005814 10.160649 10 C 7.209981 5.840105 6.162418 4.059592 2.080916 11 C 6.591066 4.015299 5.244016 3.806217 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971786 9.161693 20 C 3.979761 7.629691 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825975 6.070213 7.045347 22 C 6.069392 9.946151 11.621577 6.956290 7.953957 23 C 6.759370 10.210737 11.200749 6.758592 7.995046 24 C 6.292597 9.301529 9.895126 5.600534 7.130612 25 C 4.977808 7.982476 8.958217 4.462505 6.107463 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921814 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996724 6.915243 6.805616 4.783537 3.123007 33 H 6.773476 3.408119 5.051758 4.296240 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037767 6.842577 37 H 4.419285 8.733924 11.357549 6.574300 7.300212 38 H 6.766168 10.809396 12.671103 7.978622 8.805100 39 H 7.118208 9.740349 9.732088 5.787316 7.455042 40 H 4.921867 7.361163 7.946780 3.611254 5.605558 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147539 2.310567 6.148628 3.359227 2.072243 45 H 3.493721 3.840098 6.765679 2.719869 2.043210 46 H 4.204663 4.648920 5.471705 2.621515 5.175841 47 H 3.462408 4.386882 6.570150 3.939622 5.954464 48 H 4.608777 3.468558 4.877591 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174321 11.262357 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949283 0.000000 11 C 2.201495 1.321381 5.661948 11.333841 2.085491 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294093 4.408520 2.965740 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044542 5.723482 15 C 5.733887 6.924713 3.169295 10.357388 6.776257 16 C 4.709293 6.425944 1.304314 8.888202 5.980355 17 C 6.026524 8.034774 2.305407 7.756076 7.342365 18 C 5.239041 7.363633 1.377528 6.858528 6.544699 19 C 8.241499 10.387375 6.482332 1.162447 9.101409 20 C 5.627296 7.864367 2.461131 5.389824 6.850490 21 C 6.544118 8.796185 3.730669 4.829841 7.723916 22 C 7.267408 9.518128 4.875009 3.508292 8.339678 23 C 7.187717 9.398181 5.085758 2.591224 8.166577 24 C 6.361124 8.529403 4.248290 3.509031 7.341366 25 C 5.528354 7.723653 2.867698 4.831147 6.642154 26 C 4.020011 4.364045 4.422004 11.336535 4.649140 27 C 4.392758 4.472595 5.178354 11.502849 4.771715 28 C 5.477246 5.047314 6.527625 12.816208 5.617892 29 C 6.168884 5.503005 7.202513 13.906877 6.291053 30 C 5.910135 5.410790 6.683837 13.779428 6.198053 31 C 4.904449 4.860911 5.358900 12.560479 5.426608 32 H 2.100158 2.150233 6.354102 9.653352 1.081882 33 H 3.230263 2.148814 6.155133 12.277570 3.145609 34 H 3.250705 5.033370 1.907764 8.156679 4.390505 35 H 5.082883 6.124311 3.320606 10.941213 6.138534 36 H 6.896283 8.924530 3.349372 7.712745 8.196457 37 H 6.915998 9.122385 4.071967 5.633674 8.120402 38 H 8.100632 10.332408 5.833654 3.490685 9.141707 39 H 6.617841 8.672985 4.888210 3.492413 7.477200 40 H 5.113224 7.202374 2.520610 5.645557 6.203512 41 H 4.183807 4.542653 4.921152 10.694484 4.576744 42 H 7.116265 6.228510 8.275874 14.908419 7.115905 43 H 6.706916 6.081055 7.445289 14.692670 6.967112 44 H 3.259193 3.956112 4.080551 10.965835 4.116205 45 H 2.519575 4.185867 2.760087 9.209523 3.748492 46 H 5.634115 6.957483 2.985755 9.629465 6.661380 47 H 6.633650 7.914400 3.468600 10.539654 7.738004 48 H 6.077369 6.932107 4.175957 11.318649 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206670 4.782642 4.811807 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667535 4.343078 19 C 10.372471 8.959370 8.919461 8.913839 9.256539 20 C 7.384579 5.359474 5.276393 4.929843 5.474044 21 C 8.377935 6.405251 6.523186 6.142308 6.763315 22 C 9.257149 7.483794 7.588845 7.339877 7.878811 23 C 9.254697 7.671060 7.620575 7.537463 7.927701 24 C 8.365518 6.824796 6.588382 6.593490 6.867879 25 C 7.388055 5.626421 5.333153 5.231905 5.558174 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661449 28 C 4.383956 4.722564 3.806927 4.766822 4.654221 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125349 5.740512 5.871098 4.948550 5.668965 37 H 8.623960 6.561570 6.817045 6.309176 7.040493 38 H 10.096975 8.346836 8.551724 8.271205 8.857164 39 H 8.612380 7.280033 6.928657 7.069275 7.210598 40 H 6.834647 5.136198 4.614391 4.607193 4.787165 41 H 4.015249 3.823539 2.724450 3.859963 3.813354 42 H 5.519589 6.129675 5.434664 6.172695 6.057649 43 H 4.999093 5.073585 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943261 7.057147 8.899298 7.152643 33 H 5.721520 7.617182 7.213851 11.286196 8.078243 34 H 2.424905 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866204 44 H 3.377430 5.133820 5.001933 9.873142 6.122231 45 H 2.553699 3.920515 3.531722 8.119370 4.475498 46 H 2.763881 4.792075 4.182826 8.565715 5.078430 47 H 2.689416 4.480479 4.393013 9.429881 5.578911 48 H 3.434331 5.703756 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913552 6.703412 27 C 8.694168 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467211 8.407680 29 C 10.839553 11.846169 11.700409 10.510428 9.369556 30 C 10.323207 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100241 10.178811 9.135877 7.874105 32 H 7.935221 8.383761 8.106413 7.335208 6.827114 33 H 9.098226 10.062450 10.118093 9.212584 8.155001 34 H 5.102211 5.996362 5.841030 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540880 6.166314 36 H 2.928335 4.248926 5.272119 5.286896 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383516 6.400753 42 H 11.916869 12.912447 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313457 11.264020 10.001450 44 H 7.089042 8.246152 8.555589 7.777356 6.541476 45 H 5.419129 6.517996 6.812554 6.091506 4.901710 46 H 6.433543 7.420463 7.299721 6.144564 4.914762 47 H 6.774009 7.930233 8.086160 7.123689 5.812312 48 H 7.826134 8.928376 8.927831 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421547 7.185097 7.198468 33 H 3.146065 3.667071 4.075652 4.067791 3.593455 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294856 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011057 12.843930 12.381467 39 H 8.135202 8.166979 9.449460 10.585169 10.568412 40 H 5.882159 6.108471 7.447405 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187417 3.923986 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021875 4.968833 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850470 8.748188 8.540543 5.215072 5.204979 37 H 9.141720 8.398296 9.278384 5.632250 6.814790 38 H 11.035854 9.143797 10.905525 7.020990 8.938991 39 H 9.430108 7.381672 9.485165 5.010807 8.078688 40 H 7.114328 6.455594 7.563581 2.741057 5.624206 41 H 3.368866 5.263972 4.229931 3.170420 4.520192 42 H 3.389600 7.965402 4.834778 6.929699 6.060202 43 H 2.135722 7.988057 4.097725 6.552744 4.572316 44 H 2.805732 5.153782 2.678456 3.641381 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024519 46 H 4.246287 7.404452 6.242977 2.640671 3.062152 47 H 4.424731 8.586370 6.822062 3.872559 2.512545 48 H 3.062972 7.870789 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802573 10.084119 7.318152 5.417773 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722762 11.166653 13.133752 11.533042 9.224053 44 H 6.024548 7.103983 9.055544 8.290727 6.096733 45 H 4.825721 5.525514 7.338721 6.660952 4.587027 46 H 5.803486 6.868660 8.445221 6.372337 4.036962 47 H 5.371175 6.958326 8.858516 7.543621 5.157157 48 H 6.700475 8.105885 9.917545 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772483 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891595 6.870751 5.982616 4.904769 4.822387 48 H 3.550470 5.129571 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694293124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2669 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 0.000000440 0.000000220 2 9 0.000000344 0.000000976 0.000000604 3 9 -0.000000212 0.000000556 -0.000000017 4 8 -0.000000053 -0.000000046 -0.000000058 5 7 0.000000404 -0.000000211 0.000000561 6 7 0.000000529 -0.000000399 0.000000214 7 7 0.000001031 -0.000000338 0.000000688 8 7 -0.000000133 -0.000000127 -0.000000291 9 7 -0.000000479 -0.000001927 -0.000001083 10 6 0.000000731 -0.000000542 0.000000339 11 6 0.000000709 -0.000000150 0.000000600 12 6 0.000000425 0.000000213 0.000000358 13 6 0.000000034 0.000000393 0.000000125 14 6 -0.000000144 0.000000472 0.000000068 15 6 -0.000000449 0.000000802 -0.000000114 16 6 -0.000000114 0.000000449 0.000000111 17 6 -0.000000178 0.000000057 -0.000000043 18 6 -0.000000143 -0.000000013 -0.000000151 19 6 -0.000000366 -0.000001653 -0.000000881 20 6 -0.000000192 -0.000000574 -0.000000398 21 6 -0.000000142 -0.000000731 -0.000000339 22 6 -0.000000208 -0.000001129 -0.000000537 23 6 -0.000000305 -0.000001295 -0.000000699 24 6 -0.000000400 -0.000001055 -0.000000716 25 6 -0.000000402 -0.000000697 -0.000000592 26 6 0.000000007 0.000000566 0.000000199 27 6 -0.000000090 0.000000443 0.000000088 28 6 -0.000000137 0.000000690 0.000000146 29 6 0.000000050 0.000000991 0.000000354 30 6 0.000000158 0.000001095 0.000000545 31 6 0.000000114 0.000000884 0.000000458 32 1 0.000000741 -0.000000912 0.000000320 33 1 0.000000706 0.000000293 0.000000657 34 1 -0.000000095 -0.000000152 -0.000000087 35 1 -0.000000002 0.000000805 0.000000264 36 1 -0.000000071 0.000000003 -0.000000050 37 1 -0.000000006 -0.000000647 -0.000000216 38 1 -0.000000127 -0.000001269 -0.000000533 39 1 -0.000000524 -0.000001195 -0.000000880 40 1 -0.000000412 -0.000000544 -0.000000566 41 1 -0.000000207 0.000000209 -0.000000094 42 1 0.000000013 0.000001159 0.000000411 43 1 0.000000257 0.000001355 0.000000683 44 1 0.000000503 0.000000409 0.000000578 45 1 0.000000398 -0.000000009 0.000000322 46 1 -0.000000569 0.000000516 -0.000000307 47 1 -0.000000565 0.000000909 -0.000000173 48 1 -0.000000465 0.000000932 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000038 Search for a local minimum. Step number 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= -2.32D-11 DEPred=-8.67D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00300 0.00324 0.00410 0.00727 Eigenvalues --- 0.00829 0.00955 0.01110 0.01366 0.01632 Eigenvalues --- 0.01806 0.01906 0.02050 0.02073 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02194 0.02211 0.02218 0.02226 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02296 0.02422 Eigenvalues --- 0.02481 0.02500 0.03236 0.04617 0.04694 Eigenvalues --- 0.04917 0.05086 0.05464 0.05554 0.05600 Eigenvalues --- 0.05676 0.05950 0.06694 0.06848 0.07307 Eigenvalues --- 0.07437 0.08557 0.08574 0.09768 0.12708 Eigenvalues --- 0.15035 0.15541 0.15754 0.15887 0.15956 Eigenvalues --- 0.15990 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16017 0.16056 0.16166 0.16832 0.18368 Eigenvalues --- 0.18942 0.19483 0.20667 0.22005 0.22174 Eigenvalues --- 0.22425 0.22915 0.23247 0.23427 0.23952 Eigenvalues --- 0.24448 0.24652 0.24860 0.24949 0.25035 Eigenvalues --- 0.25183 0.25235 0.25788 0.25981 0.27451 Eigenvalues --- 0.27791 0.29417 0.29771 0.30350 0.31255 Eigenvalues --- 0.32566 0.33569 0.34448 0.34505 0.34548 Eigenvalues --- 0.34673 0.34786 0.34844 0.35180 0.35339 Eigenvalues --- 0.35419 0.35472 0.35484 0.35497 0.35505 Eigenvalues --- 0.35682 0.35881 0.35974 0.36497 0.36826 Eigenvalues --- 0.40251 0.40372 0.41002 0.41830 0.42434 Eigenvalues --- 0.43001 0.44437 0.45511 0.45949 0.46734 Eigenvalues --- 0.46897 0.46976 0.47526 0.47736 0.48098 Eigenvalues --- 0.48167 0.48555 0.49162 0.51471 0.52344 Eigenvalues --- 0.52963 0.54066 0.54764 0.56683 0.59564 Eigenvalues --- 0.63000 0.68295 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.27192480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81601718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53495 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00001 -0.00001 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00001 -0.00001 -2.64702 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92598 -0.00000 0.00000 -0.00001 -0.00001 0.92598 D31 3.04230 -0.00000 0.00000 -0.00001 -0.00001 3.04230 D32 -1.12733 -0.00000 0.00000 -0.00001 -0.00001 -1.12734 D33 3.05458 -0.00000 0.00000 -0.00001 -0.00001 3.05457 D34 -1.11229 -0.00000 0.00000 -0.00001 -0.00001 -1.11230 D35 1.00126 -0.00000 0.00000 -0.00001 -0.00001 1.00126 D36 -1.14022 0.00000 0.00000 -0.00001 -0.00001 -1.14023 D37 0.97610 0.00000 0.00000 -0.00001 -0.00001 0.97609 D38 3.08965 -0.00000 0.00000 -0.00001 -0.00001 3.08965 D39 -1.05364 -0.00000 0.00000 -0.00000 -0.00000 -1.05364 D40 1.07467 -0.00000 0.00000 -0.00000 -0.00000 1.07467 D41 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13902 D42 3.11896 -0.00000 0.00000 -0.00000 -0.00000 3.11896 D43 -1.03592 -0.00000 0.00000 -0.00000 -0.00000 -1.03592 D44 1.02844 -0.00000 0.00000 -0.00000 -0.00000 1.02844 D45 1.01283 -0.00000 0.00000 -0.00000 -0.00000 1.01282 D46 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D47 -1.07770 0.00000 0.00000 -0.00000 -0.00000 -1.07770 D48 -0.01222 -0.00000 0.00000 0.00000 0.00000 -0.01221 D49 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 0.00000 0.00000 -2.11173 D53 1.04535 0.00000 0.00000 0.00000 0.00000 1.04535 D54 1.00706 0.00000 0.00000 -0.00000 -0.00000 1.00706 D55 3.10212 -0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09028 0.00000 0.00000 -0.00000 -0.00000 -1.09028 D57 -1.13064 0.00000 0.00000 -0.00000 -0.00000 -1.13064 D58 0.96442 0.00000 0.00000 -0.00000 -0.00000 0.96442 D59 3.05521 0.00000 0.00000 -0.00000 -0.00000 3.05521 D60 3.08671 -0.00000 0.00000 -0.00000 -0.00000 3.08671 D61 -1.10142 -0.00000 0.00000 -0.00000 -0.00000 -1.10142 D62 0.98937 -0.00000 0.00000 -0.00000 -0.00000 0.98937 D63 2.36310 0.00000 0.00000 0.00001 0.00001 2.36311 D64 -0.80578 0.00000 0.00000 0.00000 0.00000 -0.80578 D65 -1.77117 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.729417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976217 6.694765 2 9 0 -1.996083 10.814595 2.800342 3 9 0 2.385674 9.362124 -0.037218 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112115 11.203153 5.091038 6 7 0 2.121023 10.930788 5.943347 7 7 0 2.693675 12.620088 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765181 4.212908 11.971175 10 6 0 3.042578 11.805246 5.581967 11 6 0 1.470622 12.207270 4.271776 12 6 0 -0.110445 10.433805 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378587 15 6 0 -1.365411 7.118363 3.455844 16 6 0 -1.475688 7.893888 5.808073 17 6 0 -2.183918 7.277334 8.050173 18 6 0 -0.864559 7.032009 7.769081 19 6 0 2.980339 4.693054 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115290 6.360961 10.059322 22 6 0 0.815500 5.787402 10.908883 23 6 0 2.015230 5.282803 10.387686 24 6 0 2.268802 5.360806 9.012039 25 6 0 1.328253 5.933722 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290384 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999154 11.859978 6.084397 33 1 0 0.817754 12.603237 3.506340 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733928 7.069896 8.956928 37 1 0 -1.029181 6.767794 10.479554 38 1 0 0.623819 5.734982 11.975144 39 1 0 3.197289 4.970217 8.609488 40 1 0 1.519198 5.987892 7.105241 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457838 10.824857 -0.975040 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941235 11.084640 4.838253 45 1 0 -0.252089 10.109416 6.148105 46 1 0 -0.484092 6.498937 3.637846 47 1 0 -2.259490 6.516008 3.635505 48 1 0 -1.365080 7.426621 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880613 5.595564 2.843474 0.000000 6 N 5.929240 5.180979 6.188530 3.081976 1.348521 7 N 7.626373 5.322565 5.638301 4.493409 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160638 10 C 7.209982 5.840114 6.162435 4.059588 2.080917 11 C 6.591079 4.015309 5.244006 3.806203 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595228 2.956776 5.049505 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346390 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971782 9.161684 20 C 3.979761 7.629692 9.468513 4.746036 6.046889 21 C 4.695408 8.721526 10.825983 6.070222 7.045367 22 C 6.069392 9.946160 11.621583 6.956296 7.953971 23 C 6.759370 10.210736 11.200745 6.758589 7.995039 24 C 6.292598 9.301519 9.895113 5.600521 7.130582 25 C 4.977809 7.982465 8.958204 4.462490 6.107433 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996722 6.915252 6.805641 4.783535 3.123007 33 H 6.773495 3.408130 5.051731 4.296222 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237391 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243668 10.599966 6.037769 6.842585 37 H 4.419285 8.733945 11.357564 6.574318 7.300252 38 H 6.766168 10.809410 12.671114 7.978634 8.805127 39 H 7.118209 9.740331 9.732065 5.787294 7.454995 40 H 4.921869 7.361143 7.946756 3.611223 5.605505 41 H 6.555467 4.510836 2.588858 2.248958 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363313 2.554622 4.507585 5.765148 5.436251 44 H 4.147556 2.310564 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765682 2.719872 2.043210 46 H 4.204659 4.648918 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570145 3.939622 5.954463 48 H 4.608773 3.468555 4.877587 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428827 0.000000 9 N 9.174305 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949257 0.000000 11 C 2.201494 1.321381 5.661942 11.333824 2.085490 12 C 2.431347 3.599747 3.369475 10.035817 3.469843 13 C 3.294096 4.408516 2.965740 10.002560 4.286391 14 C 4.605999 5.890922 2.475703 10.044541 5.723480 15 C 5.733888 6.924707 3.169296 10.357388 6.776255 16 C 4.709288 6.425941 1.304314 8.888202 5.980349 17 C 6.026522 8.034779 2.305407 7.756077 7.342363 18 C 5.239035 7.363628 1.377528 6.858529 6.544691 19 C 8.241484 10.387351 6.482331 1.162447 9.101385 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544132 8.796202 3.730672 4.829841 7.723928 22 C 7.267417 9.518138 4.875011 3.508292 8.339685 23 C 7.187703 9.398161 5.085758 2.591224 8.166556 24 C 6.361086 8.529355 4.248287 3.509031 7.341317 25 C 5.528316 7.723608 2.867694 4.831147 6.642107 26 C 4.020022 4.364046 4.422004 11.336532 4.649148 27 C 4.392773 4.472593 5.178353 11.502845 4.771726 28 C 5.477264 5.047316 6.527624 12.816204 5.617908 29 C 6.168901 5.503013 7.202512 13.906874 6.291071 30 C 5.910148 5.410802 6.683837 13.779426 6.198069 31 C 4.904459 4.860920 5.358900 12.560477 5.426619 32 H 2.100158 2.150233 6.354089 9.653319 1.081882 33 H 3.230262 2.148815 6.155129 12.277555 3.145609 34 H 3.250703 5.033356 1.907763 8.156676 4.390496 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896282 8.924539 3.349373 7.712748 8.196457 37 H 6.916031 9.122426 4.071973 5.633674 8.120438 38 H 8.100654 10.332434 5.833656 3.490685 9.141729 39 H 6.617785 8.672912 4.888206 3.492413 7.477128 40 H 5.113161 7.202302 2.520603 5.645557 6.203439 41 H 4.183823 4.542645 4.921151 10.694480 4.576753 42 H 7.116283 6.228521 8.275873 14.908415 7.115925 43 H 6.706928 6.081070 7.445289 14.692667 6.967129 44 H 3.259191 3.956115 4.080557 10.965839 4.116206 45 H 2.519571 4.185867 2.760089 9.209527 3.748490 46 H 5.634116 6.957473 2.985756 9.629466 6.661376 47 H 6.633650 7.914396 3.468600 10.539654 7.738002 48 H 6.077373 6.932104 4.175958 11.318649 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372455 8.959370 8.919459 8.913838 9.256539 20 C 7.384575 5.359479 5.276394 4.929843 5.474043 21 C 8.377956 6.405273 6.523197 6.142311 6.763311 22 C 9.257164 7.483813 7.588854 7.339880 7.878808 23 C 9.254685 7.671062 7.620574 7.537463 7.927700 24 C 8.365481 6.824781 6.588371 6.593487 6.867883 25 C 7.388019 5.626404 5.333141 5.231902 5.558177 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722117 3.582389 2.532631 3.619745 3.661445 28 C 4.383949 4.722565 3.806927 4.766820 4.654217 29 C 4.687382 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420318 4.634646 31 C 3.662053 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584156 4.860730 5.903609 34 H 4.393245 2.660800 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871101 4.948550 5.668960 37 H 8.624004 6.561608 6.817066 6.309183 7.040486 38 H 10.097004 8.346863 8.551738 8.271209 8.857158 39 H 8.612321 7.280006 6.928637 7.069270 7.210604 40 H 6.834585 5.136163 4.614366 4.607186 4.787174 41 H 4.015235 3.823540 2.724450 3.859962 3.813350 42 H 5.519590 6.129675 5.434664 6.172693 6.057645 43 H 4.999102 5.073584 4.697649 5.095490 5.347856 44 H 2.719972 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066947 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573662 8.983878 8.545985 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527719 6.852622 6.606899 11.480715 7.760638 32 H 6.766101 7.943254 7.057135 8.899267 7.152625 33 H 5.721522 7.617198 7.213856 11.286184 8.078243 34 H 2.424905 4.172536 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183243 5.881582 4.632050 2.674479 3.407269 40 H 3.779525 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622581 13.916734 10.609859 43 H 6.514816 8.776122 8.661960 13.615658 9.866204 44 H 3.377438 5.133836 5.001944 9.873146 6.122240 45 H 2.553699 3.920525 3.531729 8.119375 4.475505 46 H 2.763881 4.792070 4.182824 8.565715 5.078429 47 H 2.689415 4.480471 4.393010 9.429881 5.578908 48 H 3.434330 5.703753 5.399354 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022838 7.913540 6.703400 27 C 8.694177 9.600961 9.353258 8.130382 7.046300 28 C 10.076945 10.983911 10.711870 9.467198 8.407668 29 C 10.839562 11.846176 11.700406 10.510415 9.369544 30 C 10.323217 11.429821 11.446943 10.351619 9.121682 31 C 8.969770 10.100249 10.178810 9.135866 7.874094 32 H 7.935229 8.383763 8.106385 7.335152 6.827062 33 H 9.098250 10.062467 10.118084 9.212550 8.154969 34 H 5.102219 5.996368 5.841027 4.723039 3.529149 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928332 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658445 7.383502 6.400739 42 H 11.916878 12.912454 12.737792 11.527237 10.408346 43 H 11.054543 12.213349 12.313456 11.264009 10.001440 44 H 7.089068 8.246174 8.555595 7.777346 6.541464 45 H 5.419155 6.518017 6.812559 6.091494 4.901696 46 H 6.433537 7.420458 7.299721 6.144569 4.914767 47 H 6.773999 7.930224 8.086159 7.123696 5.812320 48 H 7.826131 8.928374 8.927831 7.816196 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185120 7.198487 33 H 3.146051 3.667048 4.075629 4.067776 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335680 9.140623 10.510386 11.159356 10.518563 38 H 10.050187 10.625922 12.011069 12.843943 12.381481 39 H 8.135182 8.166957 9.449438 10.585149 10.568392 40 H 5.882135 6.108446 7.447382 8.458353 8.302514 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321361 3.651560 4.732837 5.438466 5.221470 47 H 4.004152 4.723181 5.635486 5.956696 5.402649 48 H 2.662882 3.187413 3.923982 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021867 4.968819 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748183 8.540563 5.215073 5.204980 37 H 9.141740 8.398328 9.278431 5.632266 6.814799 38 H 11.035868 9.143816 10.905557 7.021000 8.938996 39 H 9.430089 7.381591 9.485110 5.010787 8.078681 40 H 7.114306 6.455517 7.563524 2.741027 5.624198 41 H 3.368866 5.263986 4.229904 3.170420 4.520191 42 H 3.389600 7.965428 4.834764 6.929700 6.060201 43 H 2.135722 7.988076 4.097728 6.552745 4.572316 44 H 2.805729 5.153782 2.678464 3.641384 2.557892 45 H 4.104093 4.597998 3.787166 2.554565 3.024515 46 H 4.246284 7.404449 6.242962 2.640672 3.062152 47 H 4.424729 8.586368 6.822057 3.872559 2.512545 48 H 3.062969 7.870793 5.724475 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318129 5.417746 42 H 11.087429 12.242496 13.915518 11.560475 9.477007 43 H 9.722765 11.166673 13.133767 11.533023 9.224033 44 H 6.024566 7.104025 9.055576 8.290704 6.096704 45 H 4.825732 5.525556 7.338751 6.660929 4.586995 46 H 5.803481 6.868652 8.445214 6.372345 4.036975 47 H 5.371166 6.958309 8.858502 7.543634 5.157176 48 H 6.700470 8.105881 9.917540 8.081712 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403497 47 H 4.891591 6.870747 5.982613 4.904772 4.822385 48 H 3.550467 5.129567 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696085208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000020 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2439 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000521 0.000000118 2 9 0.000000270 0.000001007 0.000000583 3 9 -0.000000238 0.000000573 0.000000002 4 8 -0.000000090 0.000000071 -0.000000170 5 7 0.000000625 -0.000000040 0.000000319 6 7 0.000000615 -0.000000525 0.000000447 7 7 0.000000697 -0.000000391 0.000000527 8 7 -0.000000215 0.000000104 -0.000000050 9 7 -0.000000486 -0.000001924 -0.000001089 10 6 0.000000715 -0.000000649 0.000000370 11 6 0.000000711 0.000000101 0.000000619 12 6 0.000000396 0.000000080 0.000000369 13 6 0.000000070 0.000000323 0.000000167 14 6 -0.000000115 0.000000580 0.000000109 15 6 -0.000000463 0.000000700 -0.000000126 16 6 -0.000000107 0.000000236 -0.000000061 17 6 0.000000004 0.000000124 -0.000000065 18 6 -0.000000152 -0.000000338 -0.000000147 19 6 -0.000000158 -0.000001795 -0.000000687 20 6 -0.000000214 -0.000000526 -0.000000332 21 6 -0.000000135 -0.000000734 -0.000000484 22 6 -0.000000281 -0.000001030 -0.000000501 23 6 -0.000000452 -0.000001207 -0.000000793 24 6 -0.000000434 -0.000001077 -0.000000915 25 6 -0.000000391 -0.000000699 -0.000000523 26 6 0.000000071 0.000000546 0.000000249 27 6 -0.000000082 0.000000460 0.000000058 28 6 -0.000000110 0.000000670 0.000000168 29 6 0.000000020 0.000000997 0.000000369 30 6 0.000000170 0.000001101 0.000000493 31 6 0.000000166 0.000000909 0.000000436 32 1 0.000000784 -0.000000920 0.000000343 33 1 0.000000753 0.000000240 0.000000759 34 1 -0.000000184 -0.000000083 -0.000000108 35 1 0.000000002 0.000000804 0.000000286 36 1 -0.000000024 0.000000041 -0.000000027 37 1 0.000000021 -0.000000605 -0.000000216 38 1 -0.000000083 -0.000001256 -0.000000502 39 1 -0.000000521 -0.000001244 -0.000000851 40 1 -0.000000442 -0.000000598 -0.000000536 41 1 -0.000000190 0.000000205 -0.000000090 42 1 0.000000017 0.000001156 0.000000422 43 1 0.000000260 0.000001351 0.000000693 44 1 0.000000523 0.000000379 0.000000555 45 1 0.000000398 0.000000016 0.000000368 46 1 -0.000000587 0.000000517 -0.000000316 47 1 -0.000000585 0.000000891 -0.000000179 48 1 -0.000000473 0.000000936 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000051 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= 1.50D-11 DEPred=-7.73D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00290 0.00324 0.00407 0.00717 Eigenvalues --- 0.00822 0.00961 0.01123 0.01361 0.01633 Eigenvalues --- 0.01806 0.01910 0.02052 0.02072 0.02079 Eigenvalues --- 0.02138 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02195 0.02210 0.02218 0.02226 0.02237 Eigenvalues --- 0.02245 0.02262 0.02269 0.02296 0.02425 Eigenvalues --- 0.02481 0.02500 0.03241 0.04619 0.04693 Eigenvalues --- 0.04970 0.05102 0.05466 0.05552 0.05598 Eigenvalues --- 0.05742 0.05955 0.06696 0.06848 0.07319 Eigenvalues --- 0.07431 0.08552 0.08579 0.09783 0.12700 Eigenvalues --- 0.14996 0.15539 0.15761 0.15905 0.15956 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16018 0.16057 0.16165 0.16819 0.18442 Eigenvalues --- 0.18971 0.19473 0.20656 0.22012 0.22222 Eigenvalues --- 0.22503 0.22914 0.23251 0.23438 0.23948 Eigenvalues --- 0.24445 0.24652 0.24857 0.24948 0.25035 Eigenvalues --- 0.25171 0.25238 0.25788 0.26022 0.27424 Eigenvalues --- 0.27782 0.29412 0.29763 0.30331 0.31243 Eigenvalues --- 0.32553 0.33567 0.34451 0.34506 0.34548 Eigenvalues --- 0.34681 0.34790 0.34848 0.35191 0.35339 Eigenvalues --- 0.35419 0.35473 0.35483 0.35498 0.35505 Eigenvalues --- 0.35682 0.35878 0.35974 0.36503 0.36836 Eigenvalues --- 0.40252 0.40377 0.41080 0.41837 0.42434 Eigenvalues --- 0.42996 0.44457 0.45512 0.45899 0.46721 Eigenvalues --- 0.46896 0.46975 0.47528 0.47738 0.48099 Eigenvalues --- 0.48178 0.48532 0.49202 0.51512 0.52378 Eigenvalues --- 0.52892 0.54057 0.54763 0.56655 0.59561 Eigenvalues --- 0.62928 0.68299 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.14864222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83065103D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.040781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976220 6.694762 2 9 0 -1.996083 10.814588 2.800341 3 9 0 2.385689 9.362144 -0.037209 4 8 0 1.081148 8.426675 4.478196 5 7 0 1.112104 11.203156 5.091038 6 7 0 2.121026 10.930788 5.943329 7 7 0 2.693639 12.620122 4.554221 8 7 0 -0.489476 7.380923 6.490346 9 7 0 3.765170 4.212893 11.971178 10 6 0 3.042565 11.805265 5.581954 11 6 0 1.470588 12.207294 4.271791 12 6 0 -0.110448 10.433796 5.115699 13 6 0 -0.055376 9.193663 4.183585 14 6 0 -1.352715 8.342367 4.378582 15 6 0 -1.365400 7.118353 3.455838 16 6 0 -1.475685 7.893878 5.808068 17 6 0 -2.183913 7.277340 8.050173 18 6 0 -0.864556 7.032006 7.769078 19 6 0 2.980332 4.693041 11.260708 20 6 0 0.123026 6.437688 8.679481 21 6 0 -0.115265 6.361014 10.059327 22 6 0 0.815523 5.787453 10.908890 23 6 0 2.015225 5.282794 10.387687 24 6 0 2.268773 5.360742 9.012033 25 6 0 1.328229 5.933662 8.171145 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184641 9.290392 1.977407 28 6 0 1.298778 9.721240 0.664974 29 6 0 0.334493 10.506843 0.054050 30 6 0 -0.784001 10.869556 0.796807 31 6 0 -0.896210 10.438666 2.108270 32 1 0 3.999147 11.859999 6.084372 33 1 0 0.817704 12.603266 3.506371 34 1 0 0.899808 7.981501 5.328985 35 1 0 -2.211588 8.976499 4.141965 36 1 0 -2.733920 7.069908 8.956930 37 1 0 -1.029133 6.767895 10.479563 38 1 0 0.623862 5.735077 11.975158 39 1 0 3.197239 4.970107 8.609478 40 1 0 1.519154 5.987790 7.105228 41 1 0 1.957983 8.676798 2.422374 42 1 0 0.457850 10.824872 -0.975033 43 1 0 -1.571147 11.482241 0.371399 44 1 0 -0.941245 11.084624 4.838261 45 1 0 -0.252085 10.109402 6.148108 46 1 0 -0.484081 6.498928 3.637843 47 1 0 -2.259479 6.515997 3.635495 48 1 0 -1.365065 7.426612 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915335 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792266 0.000000 5 N 5.440872 3.880606 5.595557 2.843480 0.000000 6 N 5.929238 5.180971 6.188500 3.081971 1.348521 7 N 7.626359 5.322550 5.638305 4.493429 2.190254 8 N 2.553723 5.260803 7.402756 2.758479 4.374082 9 N 9.342941 12.683795 13.138460 9.005816 10.160653 10 C 7.209977 5.840102 6.162412 4.059595 2.080916 11 C 6.591059 4.015296 5.244022 3.806225 1.344607 12 C 4.083903 3.010233 5.825084 2.419678 1.444700 13 C 4.031216 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874932 2.437359 3.842791 15 C 3.712603 3.806519 5.595235 2.956775 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261703 17 C 1.713114 6.333099 9.520159 4.973993 5.918805 18 C 2.540691 6.346387 8.771075 4.069492 5.336439 19 C 8.183347 11.567880 12.239161 7.971787 9.161697 20 C 3.979761 7.629690 9.468515 4.746037 6.046891 21 C 4.695409 8.721507 10.825969 6.070205 7.045331 22 C 6.069393 9.946144 11.621572 6.956284 7.953943 23 C 6.759369 10.210737 11.200750 6.758592 7.995049 24 C 6.292596 9.301535 9.895134 5.600543 7.130631 25 C 4.977807 7.982482 8.958225 4.462515 6.107483 26 C 5.260602 2.372589 3.623905 2.357199 3.010972 27 C 6.418347 3.621795 2.346560 2.647765 3.654945 28 C 7.588036 4.075698 1.342902 4.032856 4.671292 29 C 7.834917 3.615025 2.350759 4.945468 5.144003 30 C 6.921812 2.342287 3.607605 4.795734 4.706052 31 C 5.601521 1.352775 4.066060 3.684372 3.676231 32 H 7.996722 6.915239 6.805607 4.783538 3.123007 33 H 6.773466 3.408115 5.051773 4.296250 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237399 35 H 2.843253 2.285818 6.224884 3.355214 4.111651 36 H 2.447842 7.243661 10.599967 6.037766 6.842571 37 H 4.419286 8.733909 11.357537 6.574287 7.300181 38 H 6.766169 10.809385 12.671094 7.978612 8.805077 39 H 7.118207 9.740360 9.732102 5.787331 7.455073 40 H 4.921864 7.361176 7.946796 3.611275 5.605595 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989787 6.112967 43 H 7.363308 2.554621 4.507585 5.765148 5.436241 44 H 4.147530 2.310567 6.148629 3.359227 2.072242 45 H 3.493715 3.840099 6.765678 2.719869 2.043210 46 H 4.204666 4.648922 5.471709 2.621515 5.175842 47 H 3.462414 4.386883 6.570152 3.939622 5.954464 48 H 4.608781 3.468560 4.877593 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440213 6.428841 0.000000 9 N 9.174328 11.262368 7.627447 0.000000 10 C 1.320809 1.357195 5.733698 9.949294 0.000000 11 C 2.201495 1.321381 5.661951 11.333849 2.085490 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294091 4.408523 2.965741 10.002563 4.286391 14 C 4.606000 5.890926 2.475703 10.044542 5.723482 15 C 5.733885 6.924717 3.169294 10.357387 6.776258 16 C 4.709294 6.425945 1.304314 8.888203 5.980356 17 C 6.026523 8.034769 2.305407 7.756076 7.342362 18 C 5.239042 7.363633 1.377528 6.858528 6.544701 19 C 8.241505 10.387385 6.482332 1.162447 9.101419 20 C 5.627298 7.864370 2.461130 5.389824 6.850494 21 C 6.544103 8.796168 3.730667 4.829842 7.723900 22 C 7.267395 9.518115 4.875008 3.508292 8.339666 23 C 7.187722 9.398188 5.085758 2.591224 8.166585 24 C 6.361147 8.529431 4.248291 3.509031 7.341394 25 C 5.528379 7.723680 2.867700 4.831147 6.642182 26 C 4.020006 4.364046 4.422004 11.336536 4.649137 27 C 4.392750 4.472599 5.178355 11.502851 4.771711 28 C 5.477238 5.047316 6.527626 12.816210 5.617887 29 C 6.168876 5.503004 7.202514 13.906879 6.291047 30 C 5.910129 5.410787 6.683838 13.779430 6.198048 31 C 4.904445 4.860910 5.358900 12.560480 5.426604 32 H 2.100158 2.150233 6.354107 9.653366 1.081882 33 H 3.230262 2.148815 6.155136 12.277576 3.145609 34 H 3.250706 5.033377 1.907764 8.156680 4.390509 35 H 5.082883 6.124311 3.320606 10.941214 6.138535 36 H 6.896281 8.924523 3.349372 7.712743 8.196454 37 H 6.915967 9.122350 4.071963 5.633675 8.120369 38 H 8.100610 10.332382 5.833651 3.490685 9.141683 39 H 6.617878 8.673030 4.888213 3.492413 7.477246 40 H 5.113266 7.202421 2.520614 5.645558 6.203560 41 H 4.183800 4.542660 4.921153 10.694486 4.576742 42 H 7.116257 6.228509 8.275874 14.908421 7.115898 43 H 6.706910 6.081050 7.445289 14.692671 6.967106 44 H 3.259194 3.956110 4.080549 10.965835 4.116205 45 H 2.519577 4.185866 2.760087 9.209523 3.748493 46 H 5.634114 6.957490 2.985753 9.629464 6.661382 47 H 6.633650 7.914403 3.468600 10.539654 7.738006 48 H 6.077366 6.932110 4.175956 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379100 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882680 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206663 4.782636 4.811805 3.912257 4.669384 18 C 6.668397 4.379643 4.264187 3.667534 4.343079 19 C 10.372477 8.959370 8.919461 8.913839 9.256539 20 C 7.384580 5.359471 5.276392 4.929843 5.474044 21 C 8.377918 6.405235 6.523177 6.142305 6.763318 22 C 9.257136 7.483782 7.588839 7.339875 7.878814 23 C 9.254702 7.671060 7.620575 7.537463 7.927700 24 C 8.365541 6.824807 6.588389 6.593492 6.867875 25 C 7.388078 5.626433 5.333161 5.231908 5.558169 26 C 3.299405 2.514436 1.523585 2.534723 2.994949 27 C 3.722134 3.582388 2.532631 3.619747 3.661450 28 C 4.383961 4.722564 3.806927 4.766822 4.654223 29 C 4.687385 5.081692 4.350804 5.121836 5.093492 30 C 4.352956 4.392765 3.848346 4.420320 4.634651 31 C 3.662048 3.108388 2.562023 3.123648 3.613939 32 H 3.130444 4.456586 5.211670 6.627661 7.626976 33 H 1.081165 2.856222 3.584171 4.860734 5.903624 34 H 4.393265 2.660800 1.921889 2.471306 3.063474 35 H 4.900337 2.736176 2.167519 1.093514 2.153953 36 H 8.125340 5.740506 5.871095 4.948550 5.668969 37 H 8.623926 6.561543 6.817030 6.309171 7.040497 38 H 10.096950 8.346817 8.551713 8.271202 8.857168 39 H 8.612418 7.280054 6.928670 7.069279 7.210592 40 H 6.834688 5.136224 4.614409 4.607197 4.787156 41 H 4.015258 3.823538 2.724450 3.859963 3.813355 42 H 5.519591 6.129675 5.434664 6.172695 6.057652 43 H 4.999090 5.073584 4.697649 5.095491 5.347861 44 H 2.719965 1.091225 2.188401 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175423 46 H 6.066964 4.219815 2.782664 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862724 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719494 3.025832 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157946 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282116 6.756336 27 C 4.868423 7.230354 6.545454 10.513791 7.360893 28 C 6.122770 8.523083 7.898119 11.848206 8.740505 29 C 6.573663 8.983876 8.545985 12.899221 9.539434 30 C 5.869056 8.214321 7.959009 12.720564 9.088493 31 C 4.527719 6.852617 6.606896 11.480718 7.760637 32 H 6.766111 7.943260 7.057150 8.899310 7.152648 33 H 5.721519 7.617174 7.213849 11.286202 8.078243 34 H 2.424906 4.172534 3.157305 7.094214 3.769957 35 H 2.118849 4.261689 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215164 6.603754 2.939187 37 H 4.825983 2.737697 2.728291 4.581595 2.162591 38 H 6.863055 5.066328 4.646345 2.673804 3.406756 39 H 6.183248 5.881577 4.632049 2.674478 3.407269 40 H 3.779531 4.033431 2.685732 4.591234 2.151710 41 H 4.885280 7.126423 6.265725 9.748418 6.894351 42 H 7.638045 10.050783 9.622581 13.916738 10.609860 43 H 6.514816 8.776118 8.661958 13.615661 9.866203 44 H 3.377427 5.133811 5.001928 9.873141 6.122227 45 H 2.553698 3.920508 3.531718 8.119369 4.475494 46 H 2.763881 4.792077 4.182826 8.565714 5.078429 47 H 2.689417 4.480484 4.393015 9.429881 5.578912 48 H 3.434331 5.703759 5.399356 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030426 9.070768 9.022839 7.913559 6.703420 27 C 8.694162 9.600949 9.353262 8.130403 7.046321 28 C 10.076930 10.983899 10.711874 9.467219 8.407688 29 C 10.839546 11.846163 11.700409 10.510435 9.369564 30 C 10.323199 11.429806 11.446944 10.351637 9.121701 31 C 8.969751 10.100234 10.178811 9.135884 7.874112 32 H 7.935206 8.383750 8.106423 7.335240 6.827145 33 H 9.098208 10.062436 10.118096 9.212604 8.155022 34 H 5.102205 5.996357 5.841030 4.723059 3.529173 35 H 6.800773 8.069987 8.397526 7.540882 6.166316 36 H 2.928339 4.248928 5.272117 5.286892 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245258 9.037394 8.658449 7.383524 6.400762 42 H 11.916862 12.912442 12.737796 11.527257 10.408365 43 H 11.054525 12.213334 12.313457 11.264026 10.001457 44 H 7.089025 8.246138 8.555587 7.777366 6.541486 45 H 5.419112 6.517981 6.812552 6.091516 4.901722 46 H 6.433546 7.420465 7.299719 6.144558 4.914756 47 H 6.774016 7.930239 8.086159 7.123682 5.812304 48 H 7.826136 8.928378 8.927830 7.816190 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618993 5.602811 6.421539 7.185089 7.198460 33 H 3.146073 3.667085 4.075666 4.067801 3.593459 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294854 8.306588 9.594204 10.024418 9.210163 37 H 8.335646 9.140593 10.510356 11.159324 10.518530 38 H 10.050163 10.625900 12.011048 12.843920 12.381457 39 H 8.135216 8.166993 9.449474 10.585183 10.568424 40 H 5.882175 6.108488 7.447421 8.458390 8.302549 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984978 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321367 3.651568 4.732846 5.438475 5.221477 47 H 4.004155 4.723186 5.635492 5.956701 5.402653 48 H 2.662885 3.187418 3.923987 4.232601 3.845222 31 32 33 34 35 31 C 0.000000 32 H 6.464836 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021878 4.968841 0.000000 35 H 2.829145 7.117636 4.768022 3.475604 0.000000 36 H 7.850468 8.748186 8.540532 5.215072 5.204979 37 H 9.141705 8.398264 9.278350 5.632238 6.814784 38 H 11.035843 9.143773 10.905501 7.020981 8.938988 39 H 9.430120 7.381723 9.485200 5.010820 8.078692 40 H 7.114342 6.455645 7.563619 2.741078 5.624210 41 H 3.368866 5.263967 4.229945 3.170420 4.520192 42 H 3.389600 7.965392 4.834787 6.929699 6.060202 43 H 2.135722 7.988050 4.097726 6.552744 4.572316 44 H 2.805733 5.153782 2.678452 3.641381 2.557888 45 H 4.104096 4.598003 3.787160 2.554561 3.024521 46 H 4.246289 7.404453 6.242986 2.640669 3.062152 47 H 4.424731 8.586371 6.822066 3.872558 2.512544 48 H 3.062975 7.870788 5.724492 3.738020 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305628 0.000000 38 H 4.708097 2.456809 0.000000 39 H 6.301472 4.958980 4.305259 0.000000 40 H 4.763236 4.299822 4.957987 2.472735 0.000000 41 H 8.203443 8.802560 10.084110 7.318167 5.417791 42 H 11.087427 12.242465 13.915495 11.560509 9.477043 43 H 9.722760 11.166638 13.133742 11.533054 9.224066 44 H 6.024539 7.103954 9.055524 8.290745 6.096755 45 H 4.825714 5.525484 7.338700 6.660971 4.587053 46 H 5.803489 6.868665 8.445225 6.372328 4.036951 47 H 5.371181 6.958338 8.858525 7.543610 5.157142 48 H 6.700478 8.105888 9.917547 8.081703 5.697178 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984924 4.528546 0.000000 45 H 4.562658 7.194098 6.082349 1.772484 0.000000 46 H 3.490582 6.393719 6.056795 4.762206 4.403496 47 H 4.891596 6.870753 5.982617 4.904767 4.822387 48 H 3.550470 5.129574 4.542707 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693427390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000034 0.000008 -0.000013 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000416 0.000000260 2 9 0.000000383 0.000000955 0.000000594 3 9 -0.000000193 0.000000548 -0.000000038 4 8 -0.000000016 -0.000000041 -0.000000141 5 7 0.000000489 -0.000000124 0.000000554 6 7 0.000000483 -0.000000376 0.000000272 7 7 0.000001010 -0.000000294 0.000000569 8 7 -0.000000107 -0.000000135 -0.000000291 9 7 -0.000000462 -0.000001940 -0.000001073 10 6 0.000000693 -0.000000655 0.000000390 11 6 0.000000613 -0.000000211 0.000000615 12 6 0.000000496 0.000000189 0.000000313 13 6 0.000000057 0.000000494 0.000000111 14 6 -0.000000151 0.000000357 0.000000040 15 6 -0.000000448 0.000000840 -0.000000098 16 6 -0.000000184 0.000000493 0.000000149 17 6 -0.000000168 0.000000101 -0.000000087 18 6 -0.000000135 -0.000000030 -0.000000128 19 6 -0.000000486 -0.000001571 -0.000000982 20 6 -0.000000191 -0.000000563 -0.000000450 21 6 -0.000000116 -0.000000738 -0.000000323 22 6 -0.000000108 -0.000001183 -0.000000575 23 6 -0.000000298 -0.000001302 -0.000000692 24 6 -0.000000420 -0.000001044 -0.000000610 25 6 -0.000000383 -0.000000711 -0.000000561 26 6 0.000000020 0.000000550 0.000000197 27 6 -0.000000079 0.000000432 0.000000093 28 6 -0.000000180 0.000000701 0.000000163 29 6 0.000000084 0.000000985 0.000000336 30 6 0.000000148 0.000001093 0.000000580 31 6 0.000000053 0.000000905 0.000000453 32 1 0.000000779 -0.000000902 0.000000336 33 1 0.000000738 0.000000303 0.000000677 34 1 -0.000000116 -0.000000203 0.000000023 35 1 -0.000000004 0.000000818 0.000000264 36 1 -0.000000091 -0.000000012 -0.000000043 37 1 -0.000000029 -0.000000660 -0.000000208 38 1 -0.000000140 -0.000001277 -0.000000556 39 1 -0.000000540 -0.000001174 -0.000000878 40 1 -0.000000399 -0.000000538 -0.000000576 41 1 -0.000000225 0.000000215 -0.000000094 42 1 0.000000010 0.000001159 0.000000409 43 1 0.000000255 0.000001356 0.000000676 44 1 0.000000497 0.000000414 0.000000592 45 1 0.000000402 -0.000000001 0.000000312 46 1 -0.000000562 0.000000523 -0.000000307 47 1 -0.000000565 0.000000905 -0.000000178 48 1 -0.000000463 0.000000933 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000057 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= -2.36D-11 DEPred=-2.04D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00180 0.00302 0.00324 0.00410 0.00724 Eigenvalues --- 0.00824 0.00955 0.01106 0.01372 0.01631 Eigenvalues --- 0.01806 0.01908 0.02050 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02194 Eigenvalues --- 0.02194 0.02211 0.02218 0.02227 0.02237 Eigenvalues --- 0.02244 0.02262 0.02269 0.02296 0.02421 Eigenvalues --- 0.02481 0.02500 0.03235 0.04616 0.04693 Eigenvalues --- 0.04914 0.05087 0.05468 0.05554 0.05599 Eigenvalues --- 0.05670 0.05954 0.06699 0.06849 0.07307 Eigenvalues --- 0.07441 0.08556 0.08575 0.09769 0.12714 Eigenvalues --- 0.15053 0.15539 0.15754 0.15889 0.15956 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16018 0.16057 0.16170 0.16842 0.18371 Eigenvalues --- 0.18937 0.19461 0.20652 0.22005 0.22158 Eigenvalues --- 0.22422 0.22915 0.23253 0.23432 0.23955 Eigenvalues --- 0.24436 0.24659 0.24865 0.24945 0.25037 Eigenvalues --- 0.25172 0.25250 0.25790 0.25983 0.27493 Eigenvalues --- 0.27794 0.29425 0.29776 0.30349 0.31247 Eigenvalues --- 0.32571 0.33581 0.34447 0.34506 0.34547 Eigenvalues --- 0.34671 0.34788 0.34844 0.35215 0.35338 Eigenvalues --- 0.35419 0.35474 0.35489 0.35498 0.35507 Eigenvalues --- 0.35682 0.35883 0.35973 0.36498 0.36835 Eigenvalues --- 0.40251 0.40364 0.41038 0.41840 0.42433 Eigenvalues --- 0.43001 0.44440 0.45512 0.45942 0.46735 Eigenvalues --- 0.46899 0.46973 0.47541 0.47748 0.48101 Eigenvalues --- 0.48210 0.48555 0.49168 0.51415 0.52315 Eigenvalues --- 0.52936 0.54053 0.54749 0.56666 0.59570 Eigenvalues --- 0.62972 0.68268 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.11544299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80003676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.333568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976219 6.694766 2 9 0 -1.996083 10.814595 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081143 8.426680 4.478198 5 7 0 1.112115 11.203154 5.091037 6 7 0 2.121021 10.930790 5.943349 7 7 0 2.693677 12.620087 4.554214 8 7 0 -0.489478 7.380936 6.490352 9 7 0 3.765181 4.212907 11.971174 10 6 0 3.042577 11.805246 5.581970 11 6 0 1.470624 12.207269 4.271774 12 6 0 -0.110445 10.433806 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365410 7.118363 3.455845 16 6 0 -1.475688 7.893889 5.808074 17 6 0 -2.183918 7.277334 8.050173 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980340 4.693053 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360959 10.059321 22 6 0 0.815499 5.787400 10.908882 23 6 0 2.015230 5.282803 10.387685 24 6 0 2.268803 5.360807 9.012039 25 6 0 1.328254 5.933724 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721226 0.664968 29 6 0 0.334483 10.506831 0.054045 30 6 0 -0.784008 10.869551 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999153 11.859979 6.084401 33 1 0 0.817758 12.603235 3.506337 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733928 7.069897 8.956928 37 1 0 -1.029183 6.767790 10.479554 38 1 0 0.623817 5.734978 11.975144 39 1 0 3.197290 4.970220 8.609488 40 1 0 1.519200 5.987895 7.105241 41 1 0 1.957972 8.676789 2.422370 42 1 0 0.457837 10.824856 -0.975040 43 1 0 -1.571153 11.482238 0.371396 44 1 0 -0.941235 11.084641 4.838252 45 1 0 -0.252089 10.109417 6.148104 46 1 0 -0.484092 6.498937 3.637847 47 1 0 -2.259489 6.516008 3.635506 48 1 0 -1.365079 7.426621 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792268 0.000000 5 N 5.440884 3.880614 5.595565 2.843473 0.000000 6 N 5.929238 5.180979 6.188533 3.081977 1.348521 7 N 7.626373 5.322567 5.638302 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160639 10 C 7.209981 5.840115 6.162438 4.059587 2.080916 11 C 6.591079 4.015310 5.244005 3.806200 1.344607 12 C 4.083919 3.010231 5.825085 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595227 2.956776 5.049505 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346390 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971782 9.161685 20 C 3.979761 7.629692 9.468513 4.746036 6.046889 21 C 4.695408 8.721527 10.825983 6.070222 7.045369 22 C 6.069392 9.946161 11.621583 6.956297 7.953973 23 C 6.759370 10.210737 11.200745 6.758589 7.995039 24 C 6.292598 9.301518 9.895112 5.600520 7.130581 25 C 4.977809 7.982465 8.958203 4.462490 6.107432 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032857 4.671300 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706062 31 C 5.601526 1.352775 4.066060 3.684372 3.676240 32 H 7.996720 6.915253 6.805646 4.783535 3.123007 33 H 6.773496 3.408131 5.051727 4.296219 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224882 3.355215 4.111652 36 H 2.447841 7.243668 10.599966 6.037769 6.842585 37 H 4.419285 8.733947 11.357565 6.574319 7.300255 38 H 6.766168 10.809412 12.671115 7.978634 8.805129 39 H 7.118209 9.740331 9.732064 5.787293 7.454993 40 H 4.921869 7.361142 7.946755 3.611222 5.605502 41 H 6.555467 4.510836 2.588858 2.248958 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363313 2.554622 4.507585 5.765148 5.436252 44 H 4.147556 2.310564 6.148625 3.359228 2.072243 45 H 3.493727 3.840092 6.765682 2.719872 2.043209 46 H 4.204659 4.648918 5.471698 2.621515 5.175837 47 H 3.462401 4.386882 6.570144 3.939622 5.954462 48 H 4.608774 3.468556 4.877586 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174305 11.262330 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949256 0.000000 11 C 2.201494 1.321381 5.661941 11.333824 2.085491 12 C 2.431346 3.599747 3.369476 10.035818 3.469843 13 C 3.294097 4.408516 2.965741 10.002560 4.286391 14 C 4.605999 5.890922 2.475703 10.044541 5.723480 15 C 5.733888 6.924707 3.169295 10.357387 6.776255 16 C 4.709287 6.425940 1.304314 8.888202 5.980348 17 C 6.026520 8.034778 2.305407 7.756078 7.342361 18 C 5.239033 7.363628 1.377528 6.858529 6.544689 19 C 8.241484 10.387350 6.482331 1.162447 9.101384 20 C 5.627286 7.864356 2.461130 5.389824 6.850476 21 C 6.544133 8.796203 3.730672 4.829841 7.723929 22 C 7.267418 9.518138 4.875011 3.508292 8.339685 23 C 7.187703 9.398160 5.085758 2.591224 8.166555 24 C 6.361085 8.529353 4.248287 3.509031 7.341315 25 C 5.528314 7.723605 2.867694 4.831147 6.642105 26 C 4.020023 4.364046 4.422004 11.336532 4.649150 27 C 4.392776 4.472594 5.178353 11.502846 4.771729 28 C 5.477267 5.047317 6.527624 12.816204 5.617911 29 C 6.168903 5.503015 7.202512 13.906874 6.291074 30 C 5.910150 5.410804 6.683837 13.779426 6.198072 31 C 4.904461 4.860922 5.358900 12.560477 5.426621 32 H 2.100158 2.150233 6.354088 9.653318 1.081882 33 H 3.230262 2.148815 6.155129 12.277555 3.145610 34 H 3.250703 5.033355 1.907763 8.156676 4.390495 35 H 5.082882 6.124315 3.320606 10.941213 6.138535 36 H 6.896280 8.924538 3.349373 7.712748 8.196456 37 H 6.916033 9.122429 4.071973 5.633674 8.120439 38 H 8.100656 10.332436 5.833657 3.490685 9.141730 39 H 6.617783 8.672908 4.888206 3.492413 7.477125 40 H 5.113158 7.202298 2.520603 5.645557 6.203435 41 H 4.183825 4.542645 4.921151 10.694480 4.576755 42 H 7.116285 6.228523 8.275873 14.908415 7.115928 43 H 6.706929 6.081072 7.445289 14.692668 6.967131 44 H 3.259190 3.956116 4.080558 10.965840 4.116206 45 H 2.519570 4.185867 2.760090 9.209529 3.748490 46 H 5.634116 6.957471 2.985755 9.629465 6.661375 47 H 6.633649 7.914395 3.468600 10.539653 7.738002 48 H 6.077374 6.932104 4.175957 11.318648 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343076 19 C 10.372455 8.959372 8.919459 8.913838 9.256539 20 C 7.384575 5.359480 5.276394 4.929842 5.474042 21 C 8.377957 6.405275 6.523198 6.142311 6.763310 22 C 9.257165 7.483815 7.588855 7.339880 7.878807 23 C 9.254685 7.671063 7.620575 7.537462 7.927699 24 C 8.365479 6.824781 6.588370 6.593486 6.867882 25 C 7.388017 5.626404 5.333140 5.231901 5.558177 26 C 3.299397 2.514436 1.523585 2.534722 2.994945 27 C 3.722116 3.582389 2.532631 3.619745 3.661445 28 C 4.383948 4.722565 3.806927 4.766820 4.654216 29 C 4.687382 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392764 3.848346 4.420318 4.634646 31 C 3.662053 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856224 3.584155 4.860729 5.903608 34 H 4.393244 2.660801 1.921889 2.471306 3.063476 35 H 4.900342 2.736176 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871101 4.948550 5.668960 37 H 8.624007 6.561611 6.817067 6.309183 7.040486 38 H 10.097006 8.346866 8.551739 8.271209 8.857157 39 H 8.612318 7.280006 6.928637 7.069269 7.210603 40 H 6.834582 5.136162 4.614365 4.607185 4.787173 41 H 4.015233 3.823540 2.724450 3.859961 3.813349 42 H 5.519589 6.129675 5.434664 6.172693 6.057645 43 H 4.999103 5.073584 4.697649 5.095490 5.347856 44 H 2.719973 1.091225 2.188402 2.810803 4.221651 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157942 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573662 8.983878 8.545985 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527719 6.852622 6.606899 11.480716 7.760638 32 H 6.766100 7.943252 7.057133 8.899265 7.152623 33 H 5.721523 7.617199 7.213856 11.286184 8.078243 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863059 5.066324 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622581 13.916734 10.609859 43 H 6.514816 8.776122 8.661960 13.615659 9.866204 44 H 3.377439 5.133837 5.001945 9.873148 6.122241 45 H 2.553699 3.920526 3.531730 8.119377 4.475506 46 H 2.763881 4.792070 4.182824 8.565714 5.078428 47 H 2.689415 4.480471 4.393009 9.429880 5.578907 48 H 3.434330 5.703753 5.399354 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022838 7.913540 6.703399 27 C 8.694178 9.600962 9.353258 8.130381 7.046299 28 C 10.076946 10.983912 10.711870 9.467197 8.407667 29 C 10.839562 11.846177 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446943 10.351618 9.121681 31 C 8.969770 10.100250 10.178810 9.135866 7.874093 32 H 7.935229 8.383763 8.106383 7.335149 6.827059 33 H 9.098252 10.062469 10.118084 9.212548 8.154967 34 H 5.102220 5.996368 5.841027 4.723039 3.529149 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248925 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658445 7.383501 6.400739 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054544 12.213350 12.313456 11.264009 10.001439 44 H 7.089071 8.246177 8.555596 7.777346 6.541465 45 H 5.419158 6.518020 6.812561 6.091495 4.901696 46 H 6.433536 7.420457 7.299720 6.144567 4.914766 47 H 6.773997 7.930223 8.086158 7.123695 5.812319 48 H 7.826130 8.928373 8.927830 7.816195 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602836 6.421573 7.185124 7.198489 33 H 3.146049 3.667044 4.075625 4.067774 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335681 9.140625 10.510387 11.159357 10.518565 38 H 10.050188 10.625923 12.011070 12.843944 12.381482 39 H 8.135181 8.166956 9.449437 10.585148 10.568391 40 H 5.882133 6.108444 7.447380 8.458351 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135109 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004152 4.723180 5.635486 5.956695 5.402648 48 H 2.662881 3.187413 3.923981 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464857 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021866 4.968817 0.000000 35 H 2.829145 7.117636 4.768029 3.475604 0.000000 36 H 7.850474 8.748181 8.540564 5.215073 5.204980 37 H 9.141741 8.398328 9.278435 5.632267 6.814799 38 H 11.035869 9.143816 10.905560 7.021001 8.938997 39 H 9.430088 7.381587 9.485107 5.010787 8.078681 40 H 7.114305 6.455513 7.563521 2.741025 5.624198 41 H 3.368866 5.263989 4.229900 3.170420 4.520191 42 H 3.389600 7.965432 4.834761 6.929700 6.060201 43 H 2.135722 7.988079 4.097729 6.552745 4.572315 44 H 2.805729 5.153782 2.678466 3.641384 2.557893 45 H 4.104092 4.597998 3.787167 2.554565 3.024514 46 H 4.246284 7.404449 6.242960 2.640671 3.062152 47 H 4.424729 8.586367 6.822057 3.872559 2.512545 48 H 3.062969 7.870794 5.724473 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305605 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301485 4.958980 4.305259 0.000000 40 H 4.763252 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084131 7.318128 5.417744 42 H 11.087428 12.242497 13.915519 11.560474 9.477005 43 H 9.722765 11.166674 13.133768 11.533022 9.224032 44 H 6.024567 7.104029 9.055579 8.290704 6.096704 45 H 4.825732 5.525559 7.338754 6.660929 4.586994 46 H 5.803480 6.868651 8.445213 6.372344 4.036975 47 H 5.371166 6.958308 8.858501 7.543634 5.157176 48 H 6.700470 8.105880 9.917540 8.081711 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528541 0.000000 45 H 4.562663 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403496 47 H 4.891590 6.870747 5.982613 4.904773 4.822385 48 H 3.550467 5.129566 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696233640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000037 -0.000008 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1108 586. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000520 0.000000094 2 9 0.000000259 0.000001014 0.000000572 3 9 -0.000000240 0.000000577 -0.000000002 4 8 -0.000000112 0.000000089 -0.000000223 5 7 0.000000665 -0.000000005 0.000000273 6 7 0.000000603 -0.000000467 0.000000455 7 7 0.000000658 -0.000000324 0.000000400 8 7 -0.000000301 0.000000134 -0.000000045 9 7 -0.000000449 -0.000001946 -0.000001056 10 6 0.000000693 -0.000000783 0.000000461 11 6 0.000000693 0.000000071 0.000000704 12 6 0.000000432 0.000000016 0.000000372 13 6 0.000000098 0.000000371 0.000000169 14 6 -0.000000115 0.000000599 0.000000119 15 6 -0.000000456 0.000000673 -0.000000127 16 6 -0.000000035 0.000000209 -0.000000071 17 6 0.000000029 0.000000134 -0.000000077 18 6 -0.000000139 -0.000000365 -0.000000146 19 6 -0.000000340 -0.000001689 -0.000000852 20 6 -0.000000227 -0.000000509 -0.000000322 21 6 -0.000000119 -0.000000761 -0.000000460 22 6 -0.000000132 -0.000001085 -0.000000553 23 6 -0.000000418 -0.000001229 -0.000000723 24 6 -0.000000470 -0.000001085 -0.000000799 25 6 -0.000000323 -0.000000729 -0.000000499 26 6 0.000000088 0.000000527 0.000000260 27 6 -0.000000091 0.000000464 0.000000060 28 6 -0.000000111 0.000000654 0.000000193 29 6 0.000000020 0.000001004 0.000000353 30 6 0.000000163 0.000001105 0.000000487 31 6 0.000000175 0.000000915 0.000000440 32 1 0.000000801 -0.000000899 0.000000338 33 1 0.000000772 0.000000237 0.000000769 34 1 -0.000000191 -0.000000087 -0.000000072 35 1 0.000000003 0.000000804 0.000000291 36 1 -0.000000015 0.000000036 -0.000000010 37 1 -0.000000001 -0.000000602 -0.000000224 38 1 -0.000000097 -0.000001261 -0.000000534 39 1 -0.000000543 -0.000001215 -0.000000847 40 1 -0.000000453 -0.000000582 -0.000000546 41 1 -0.000000187 0.000000207 -0.000000093 42 1 0.000000018 0.000001154 0.000000424 43 1 0.000000259 0.000001352 0.000000694 44 1 0.000000524 0.000000384 0.000000540 45 1 0.000000393 0.000000034 0.000000369 46 1 -0.000000596 0.000000522 -0.000000321 47 1 -0.000000597 0.000000881 -0.000000182 48 1 -0.000000475 0.000000938 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000571 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 0.000000045 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= 5.46D-12 DEPred=-2.33D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00183 0.00293 0.00324 0.00408 0.00715 Eigenvalues --- 0.00821 0.00958 0.01115 0.01366 0.01633 Eigenvalues --- 0.01806 0.01911 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02195 0.02210 0.02218 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02424 Eigenvalues --- 0.02480 0.02500 0.03240 0.04620 0.04692 Eigenvalues --- 0.04954 0.05103 0.05471 0.05553 0.05598 Eigenvalues --- 0.05733 0.05956 0.06701 0.06849 0.07314 Eigenvalues --- 0.07436 0.08551 0.08581 0.09782 0.12709 Eigenvalues --- 0.15024 0.15545 0.15761 0.15903 0.15956 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16018 0.16058 0.16168 0.16824 0.18425 Eigenvalues --- 0.18973 0.19458 0.20685 0.22010 0.22208 Eigenvalues --- 0.22464 0.22917 0.23255 0.23441 0.23950 Eigenvalues --- 0.24437 0.24656 0.24866 0.24945 0.25037 Eigenvalues --- 0.25161 0.25253 0.25789 0.26024 0.27466 Eigenvalues --- 0.27789 0.29421 0.29770 0.30335 0.31238 Eigenvalues --- 0.32548 0.33578 0.34452 0.34507 0.34548 Eigenvalues --- 0.34678 0.34790 0.34844 0.35222 0.35339 Eigenvalues --- 0.35419 0.35475 0.35488 0.35499 0.35507 Eigenvalues --- 0.35682 0.35880 0.35974 0.36505 0.36840 Eigenvalues --- 0.40244 0.40378 0.41053 0.41838 0.42436 Eigenvalues --- 0.42997 0.44457 0.45511 0.45946 0.46725 Eigenvalues --- 0.46898 0.46973 0.47546 0.47756 0.48101 Eigenvalues --- 0.48225 0.48532 0.49218 0.51471 0.52331 Eigenvalues --- 0.52855 0.54042 0.54745 0.56633 0.59579 Eigenvalues --- 0.62907 0.68286 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.30139581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83024948D-03 Skip linear search -- no minimum in search direction. 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 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 -0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14137 D30 0.92598 0.00000 0.00000 0.00001 0.00001 0.92598 D31 3.04229 0.00000 0.00000 0.00001 0.00001 3.04230 D32 -1.12734 0.00000 0.00000 0.00001 0.00001 -1.12733 D33 3.05457 0.00000 0.00000 0.00001 0.00001 3.05458 D34 -1.11230 -0.00000 0.00000 0.00001 0.00001 -1.11229 D35 1.00126 0.00000 0.00000 0.00001 0.00001 1.00126 D36 -1.14023 -0.00000 0.00000 0.00001 0.00001 -1.14022 D37 0.97609 -0.00000 0.00000 0.00001 0.00001 0.97610 D38 3.08964 0.00000 0.00000 0.00001 0.00001 3.08965 D39 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D40 1.07467 0.00000 0.00000 0.00000 0.00000 1.07467 D41 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13903 D42 3.11896 0.00000 0.00000 0.00000 0.00000 3.11896 D43 -1.03592 0.00000 0.00000 0.00000 0.00000 -1.03592 D44 1.02844 0.00000 0.00000 0.00000 0.00000 1.02844 D45 1.01282 0.00000 0.00000 0.00000 0.00000 1.01283 D46 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D47 -1.07770 -0.00000 0.00000 0.00000 0.00000 -1.07770 D48 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0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.091570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814590 2.800341 3 9 0 2.385684 9.362138 -0.037212 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112108 11.203155 5.091038 6 7 0 2.121025 10.930788 5.943335 7 7 0 2.693651 12.620110 4.554218 8 7 0 -0.489477 7.380927 6.490348 9 7 0 3.765173 4.212898 11.971177 10 6 0 3.042570 11.805258 5.581958 11 6 0 1.470599 12.207286 4.271785 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365404 7.118356 3.455840 16 6 0 -1.475686 7.893881 5.808069 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980334 4.693046 11.260707 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115273 6.360996 10.059325 22 6 0 0.815515 5.787436 10.908888 23 6 0 2.015226 5.282797 10.387687 24 6 0 2.268783 5.360763 9.012035 25 6 0 1.328237 5.933682 8.171148 26 6 0 0.068231 9.646935 2.734247 27 6 0 1.184638 9.290390 1.977406 28 6 0 1.298775 9.721236 0.664972 29 6 0 0.334490 10.506840 0.054049 30 6 0 -0.784003 10.869555 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999150 11.859992 6.084379 33 1 0 0.817720 12.603256 3.506361 34 1 0 0.899807 7.981503 5.328986 35 1 0 -2.211589 8.976504 4.141967 36 1 0 -2.733923 7.069904 8.956929 37 1 0 -1.029149 6.767861 10.479560 38 1 0 0.623847 5.735045 11.975153 39 1 0 3.197256 4.970143 8.609482 40 1 0 1.519169 5.987824 7.105233 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457846 10.824868 -0.975035 43 1 0 -1.571149 11.482241 0.371399 44 1 0 -0.941241 11.084629 4.838259 45 1 0 -0.252086 10.109406 6.148107 46 1 0 -0.484085 6.498931 3.637843 47 1 0 -2.259483 6.516000 3.635498 48 1 0 -1.365070 7.426615 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440876 3.880609 5.595560 2.843478 0.000000 6 N 5.929239 5.180974 6.188510 3.081973 1.348521 7 N 7.626364 5.322555 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683795 13.138458 9.005815 10.160648 10 C 7.209979 5.840106 6.162419 4.059592 2.080916 11 C 6.591065 4.015300 5.244016 3.806217 1.344607 12 C 4.083909 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712601 3.806518 5.595232 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973994 5.918808 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567879 12.239159 7.971786 9.161693 20 C 3.979761 7.629690 9.468515 4.746037 6.046890 21 C 4.695408 8.721513 10.825974 6.070211 7.045343 22 C 6.069392 9.946149 11.621576 6.956288 7.953952 23 C 6.759370 10.210737 11.200749 6.758591 7.995045 24 C 6.292596 9.301530 9.895127 5.600536 7.130615 25 C 4.977808 7.982477 8.958219 4.462507 6.107466 26 C 5.260603 2.372589 3.623905 2.357199 3.010974 27 C 6.418347 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996722 6.915243 6.805618 4.783537 3.123007 33 H 6.773476 3.408120 5.051759 4.296240 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599966 6.037767 6.842575 37 H 4.419286 8.733921 11.357546 6.574297 7.300205 38 H 6.766169 10.809393 12.671101 7.978619 8.805094 39 H 7.118208 9.740351 9.732090 5.787319 7.455047 40 H 4.921866 7.361166 7.946783 3.611258 5.605565 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147538 2.310567 6.148628 3.359227 2.072243 45 H 3.493720 3.840097 6.765679 2.719870 2.043210 46 H 4.204664 4.648920 5.471705 2.621515 5.175841 47 H 3.462409 4.386883 6.570150 3.939622 5.954464 48 H 4.608778 3.468558 4.877591 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174320 11.262356 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949282 0.000000 11 C 2.201495 1.321381 5.661948 11.333841 2.085491 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294093 4.408520 2.965740 10.002562 4.286391 14 C 4.606000 5.890924 2.475703 10.044542 5.723482 15 C 5.733887 6.924713 3.169295 10.357388 6.776257 16 C 4.709293 6.425944 1.304314 8.888203 5.980354 17 C 6.026523 8.034772 2.305407 7.756076 7.342363 18 C 5.239040 7.363632 1.377528 6.858528 6.544698 19 C 8.241498 10.387374 6.482332 1.162447 9.101408 20 C 5.627295 7.864366 2.461130 5.389824 6.850489 21 C 6.544112 8.796179 3.730669 4.829842 7.723910 22 C 7.267403 9.518122 4.875009 3.508292 8.339672 23 C 7.187716 9.398179 5.085758 2.591224 8.166576 24 C 6.361127 8.529406 4.248290 3.509031 7.341369 25 C 5.528358 7.723656 2.867698 4.831147 6.642157 26 C 4.020011 4.364045 4.422004 11.336535 4.649140 27 C 4.392758 4.472596 5.178354 11.502850 4.771716 28 C 5.477247 5.047315 6.527625 12.816208 5.617893 29 C 6.168884 5.503006 7.202513 13.906877 6.291054 30 C 5.910135 5.410791 6.683837 13.779429 6.198054 31 C 4.904450 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354101 9.653351 1.081882 33 H 3.230262 2.148814 6.155133 12.277569 3.145609 34 H 3.250705 5.033370 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941214 6.138535 36 H 6.896281 8.924528 3.349372 7.712744 8.196455 37 H 6.915989 9.122376 4.071966 5.633675 8.120392 38 H 8.100625 10.332400 5.833653 3.490685 9.141698 39 H 6.617847 8.672991 4.888211 3.492413 7.477207 40 H 5.113231 7.202382 2.520611 5.645557 6.203520 41 H 4.183808 4.542654 4.921152 10.694484 4.576745 42 H 7.116265 6.228512 8.275874 14.908419 7.115906 43 H 6.706916 6.081056 7.445289 14.692670 6.967113 44 H 3.259193 3.956112 4.080551 10.965836 4.116205 45 H 2.519575 4.185867 2.760087 9.209524 3.748492 46 H 5.634115 6.957483 2.985754 9.629465 6.661380 47 H 6.633650 7.914400 3.468600 10.539654 7.738004 48 H 6.077369 6.932108 4.175957 11.318649 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206668 4.782641 4.811807 3.912256 4.669382 18 C 6.668398 4.379646 4.264189 3.667534 4.343079 19 C 10.372470 8.959370 8.919461 8.913839 9.256539 20 C 7.384578 5.359473 5.276393 4.929843 5.474044 21 C 8.377930 6.405247 6.523184 6.142307 6.763316 22 C 9.257145 7.483792 7.588844 7.339877 7.878812 23 C 9.254696 7.671060 7.620575 7.537463 7.927700 24 C 8.365521 6.824798 6.588383 6.593491 6.867878 25 C 7.388058 5.626423 5.333155 5.231906 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661449 28 C 4.383956 4.722564 3.806927 4.766822 4.654221 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903619 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125347 5.740511 5.871097 4.948550 5.668966 37 H 8.623952 6.561564 6.817042 6.309175 7.040494 38 H 10.096968 8.346832 8.551721 8.271204 8.857165 39 H 8.612386 7.280038 6.928659 7.069276 7.210597 40 H 6.834654 5.136203 4.614395 4.607194 4.787163 41 H 4.015250 3.823539 2.724450 3.859963 3.813354 42 H 5.519590 6.129675 5.434664 6.172695 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360892 28 C 6.122770 8.523084 7.898119 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943258 7.057145 8.899296 7.152641 33 H 5.721520 7.617181 7.213851 11.286196 8.078242 34 H 2.424905 4.172534 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183247 5.881579 4.632049 2.674478 3.407269 40 H 3.779530 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748417 6.894350 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866203 44 H 3.377430 5.133819 5.001933 9.873142 6.122230 45 H 2.553698 3.920514 3.531721 8.119370 4.475497 46 H 2.763881 4.792075 4.182826 8.565715 5.078430 47 H 2.689416 4.480480 4.393014 9.429881 5.578911 48 H 3.434331 5.703757 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070772 9.022839 7.913553 6.703414 27 C 8.694167 9.600953 9.353261 8.130396 7.046314 28 C 10.076935 10.983903 10.711873 9.467212 8.407682 29 C 10.839551 11.846167 11.700409 10.510429 9.369557 30 C 10.323205 11.429811 11.446944 10.351632 9.121695 31 C 8.969757 10.100239 10.178811 9.135878 7.874106 32 H 7.935215 8.383755 8.106411 7.335211 6.827118 33 H 9.098221 10.062446 10.118092 9.212586 8.155004 34 H 5.102209 5.996360 5.841029 4.723053 3.529166 35 H 6.800775 8.069989 8.397526 7.540880 6.166314 36 H 2.928336 4.248927 5.272119 5.286895 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245262 9.037398 8.658448 7.383517 6.400755 42 H 11.916867 12.912446 12.737795 11.527251 10.408359 43 H 11.054531 12.213339 12.313456 11.264021 10.001452 44 H 7.089038 8.246149 8.555589 7.777359 6.541478 45 H 5.419126 6.517993 6.812554 6.091508 4.901713 46 H 6.433543 7.420463 7.299721 6.144563 4.914760 47 H 6.774011 7.930234 8.086160 7.123687 5.812310 48 H 7.826134 8.928377 8.927831 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602818 6.421548 7.185099 7.198469 33 H 3.146066 3.667072 4.075653 4.067792 3.593456 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335657 9.140603 10.510366 11.159335 10.518541 38 H 10.050171 10.625908 12.011055 12.843928 12.381465 39 H 8.135205 8.166982 9.449463 10.585172 10.568414 40 H 5.882162 6.108474 7.447409 8.458378 8.302538 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004155 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923986 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968833 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850470 8.748186 8.540542 5.215072 5.204980 37 H 9.141716 8.398286 9.278377 5.632247 6.814789 38 H 11.035851 9.143788 10.905519 7.020988 8.938990 39 H 9.430110 7.381679 9.485170 5.010810 8.078689 40 H 7.114330 6.455603 7.563587 2.741062 5.624207 41 H 3.368866 5.263973 4.229931 3.170420 4.520192 42 H 3.389600 7.965403 4.834779 6.929699 6.060202 43 H 2.135722 7.988058 4.097726 6.552744 4.572316 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024519 46 H 4.246287 7.404452 6.242978 2.640670 3.062152 47 H 4.424731 8.586370 6.822063 3.872559 2.512545 48 H 3.062973 7.870789 5.724486 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802570 10.084117 7.318155 5.417776 42 H 11.087428 12.242475 13.915503 11.560499 9.477031 43 H 9.722762 11.166650 13.133750 11.533044 9.224056 44 H 6.024547 7.103977 9.055540 8.290731 6.096738 45 H 4.825720 5.525508 7.338716 6.660957 4.587033 46 H 5.803487 6.868661 8.445222 6.372335 4.036960 47 H 5.371176 6.958328 8.858518 7.543619 5.157154 48 H 6.700475 8.105885 9.917545 8.081707 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772483 0.000000 46 H 3.490579 6.393716 6.056793 4.762207 4.403496 47 H 4.891594 6.870751 5.982616 4.904769 4.822387 48 H 3.550470 5.129571 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694406263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000026 0.000005 -0.000009 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2425 566. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000433 0.000000231 2 9 0.000000342 0.000000977 0.000000606 3 9 -0.000000212 0.000000555 -0.000000016 4 8 -0.000000037 -0.000000050 -0.000000070 5 7 0.000000368 -0.000000197 0.000000528 6 7 0.000000590 -0.000000426 0.000000295 7 7 0.000000982 -0.000000393 0.000000705 8 7 -0.000000113 -0.000000115 -0.000000314 9 7 -0.000000475 -0.000001929 -0.000001081 10 6 0.000000729 -0.000000510 0.000000299 11 6 0.000000762 -0.000000083 0.000000569 12 6 0.000000404 0.000000184 0.000000348 13 6 0.000000031 0.000000390 0.000000137 14 6 -0.000000149 0.000000458 0.000000078 15 6 -0.000000453 0.000000808 -0.000000112 16 6 -0.000000131 0.000000463 0.000000091 17 6 -0.000000195 0.000000072 -0.000000056 18 6 -0.000000159 -0.000000035 -0.000000105 19 6 -0.000000390 -0.000001639 -0.000000901 20 6 -0.000000190 -0.000000575 -0.000000400 21 6 -0.000000147 -0.000000732 -0.000000339 22 6 -0.000000188 -0.000001143 -0.000000545 23 6 -0.000000298 -0.000001300 -0.000000692 24 6 -0.000000399 -0.000001054 -0.000000692 25 6 -0.000000393 -0.000000695 -0.000000591 26 6 0.000000006 0.000000568 0.000000201 27 6 -0.000000073 0.000000438 0.000000072 28 6 -0.000000150 0.000000700 0.000000144 29 6 0.000000053 0.000000986 0.000000363 30 6 0.000000169 0.000001091 0.000000541 31 6 0.000000100 0.000000896 0.000000443 32 1 0.000000731 -0.000000921 0.000000321 33 1 0.000000703 0.000000287 0.000000662 34 1 -0.000000103 -0.000000150 -0.000000077 35 1 0.000000003 0.000000809 0.000000264 36 1 -0.000000067 0.000000004 -0.000000054 37 1 -0.000000006 -0.000000649 -0.000000216 38 1 -0.000000130 -0.000001269 -0.000000534 39 1 -0.000000525 -0.000001193 -0.000000881 40 1 -0.000000412 -0.000000543 -0.000000570 41 1 -0.000000208 0.000000208 -0.000000091 42 1 0.000000013 0.000001158 0.000000414 43 1 0.000000258 0.000001354 0.000000685 44 1 0.000000502 0.000000412 0.000000577 45 1 0.000000400 -0.000000006 0.000000334 46 1 -0.000000566 0.000000515 -0.000000307 47 1 -0.000000562 0.000000911 -0.000000174 48 1 -0.000000465 0.000000931 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000039 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= 6.82D-12 DEPred=-1.09D-11 R=-6.25D-01 Trust test=-6.25D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00181 0.00300 0.00324 0.00410 0.00720 Eigenvalues --- 0.00824 0.00954 0.01105 0.01372 0.01632 Eigenvalues --- 0.01806 0.01910 0.02050 0.02072 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02195 0.02211 0.02218 0.02227 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02421 Eigenvalues --- 0.02481 0.02500 0.03237 0.04619 0.04691 Eigenvalues --- 0.04917 0.05092 0.05472 0.05554 0.05598 Eigenvalues --- 0.05684 0.05956 0.06703 0.06852 0.07310 Eigenvalues --- 0.07443 0.08557 0.08580 0.09777 0.12717 Eigenvalues --- 0.15056 0.15547 0.15759 0.15888 0.15956 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16019 0.16058 0.16171 0.16844 0.18370 Eigenvalues --- 0.18944 0.19446 0.20676 0.22006 0.22163 Eigenvalues --- 0.22413 0.22920 0.23252 0.23435 0.23954 Eigenvalues --- 0.24442 0.24662 0.24872 0.24943 0.25039 Eigenvalues --- 0.25160 0.25261 0.25790 0.25997 0.27508 Eigenvalues --- 0.27795 0.29433 0.29775 0.30347 0.31240 Eigenvalues --- 0.32576 0.33587 0.34447 0.34506 0.34546 Eigenvalues --- 0.34672 0.34785 0.34838 0.35245 0.35339 Eigenvalues --- 0.35419 0.35476 0.35491 0.35498 0.35510 Eigenvalues --- 0.35682 0.35889 0.35974 0.36510 0.36837 Eigenvalues --- 0.40245 0.40369 0.41037 0.41839 0.42436 Eigenvalues --- 0.42999 0.44459 0.45512 0.45949 0.46735 Eigenvalues --- 0.46881 0.46970 0.47552 0.47754 0.48103 Eigenvalues --- 0.48256 0.48566 0.49192 0.51402 0.52310 Eigenvalues --- 0.52890 0.54040 0.54732 0.56637 0.59573 Eigenvalues --- 0.62950 0.68263 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.67184407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81320948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 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0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.765165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976218 6.694765 2 9 0 -1.996083 10.814595 2.800342 3 9 0 2.385674 9.362124 -0.037217 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112115 11.203154 5.091038 6 7 0 2.121022 10.930789 5.943348 7 7 0 2.693675 12.620088 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765181 4.212907 11.971174 10 6 0 3.042577 11.805246 5.581968 11 6 0 1.470622 12.207270 4.271775 12 6 0 -0.110445 10.433805 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378587 15 6 0 -1.365410 7.118363 3.455844 16 6 0 -1.475688 7.893889 5.808073 17 6 0 -2.183918 7.277334 8.050173 18 6 0 -0.864559 7.032009 7.769081 19 6 0 2.980340 4.693053 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115290 6.360961 10.059322 22 6 0 0.815500 5.787402 10.908883 23 6 0 2.015230 5.282803 10.387685 24 6 0 2.268802 5.360805 9.012039 25 6 0 1.328253 5.933722 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290384 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999153 11.859979 6.084398 33 1 0 0.817755 12.603236 3.506339 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733928 7.069898 8.956928 37 1 0 -1.029181 6.767794 10.479554 38 1 0 0.623819 5.734982 11.975144 39 1 0 3.197289 4.970216 8.609488 40 1 0 1.519198 5.987892 7.105241 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457837 10.824857 -0.975040 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941235 11.084640 4.838252 45 1 0 -0.252089 10.109416 6.148105 46 1 0 -0.484092 6.498937 3.637846 47 1 0 -2.259489 6.516008 3.635505 48 1 0 -1.365079 7.426621 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880613 5.595565 2.843474 0.000000 6 N 5.929238 5.180979 6.188530 3.081977 1.348521 7 N 7.626373 5.322566 5.638301 4.493408 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160639 10 C 7.209981 5.840114 6.162436 4.059587 2.080917 11 C 6.591078 4.015309 5.244005 3.806202 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595228 2.956776 5.049505 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971783 9.161685 20 C 3.979761 7.629692 9.468513 4.746036 6.046889 21 C 4.695408 8.721527 10.825983 6.070222 7.045367 22 C 6.069392 9.946160 11.621583 6.956297 7.953972 23 C 6.759370 10.210737 11.200745 6.758589 7.995039 24 C 6.292598 9.301519 9.895113 5.600521 7.130583 25 C 4.977809 7.982465 8.958204 4.462490 6.107433 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032857 4.671299 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996720 6.915252 6.805642 4.783535 3.123007 33 H 6.773495 3.408130 5.051729 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355215 4.111652 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419285 8.733946 11.357564 6.574318 7.300252 38 H 6.766168 10.809411 12.671114 7.978634 8.805127 39 H 7.118209 9.740332 9.732065 5.787294 7.454995 40 H 4.921869 7.361143 7.946756 3.611223 5.605505 41 H 6.555467 4.510836 2.588858 2.248958 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363313 2.554622 4.507585 5.765148 5.436251 44 H 4.147555 2.310564 6.148625 3.359228 2.072243 45 H 3.493727 3.840093 6.765682 2.719872 2.043210 46 H 4.204659 4.648918 5.471699 2.621515 5.175838 47 H 3.462401 4.386882 6.570145 3.939622 5.954463 48 H 4.608774 3.468556 4.877587 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428827 0.000000 9 N 9.174306 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949258 0.000000 11 C 2.201494 1.321381 5.661942 11.333825 2.085491 12 C 2.431347 3.599747 3.369475 10.035818 3.469843 13 C 3.294097 4.408516 2.965740 10.002560 4.286391 14 C 4.605999 5.890922 2.475703 10.044541 5.723480 15 C 5.733888 6.924707 3.169295 10.357388 6.776255 16 C 4.709287 6.425941 1.304314 8.888202 5.980349 17 C 6.026521 8.034778 2.305407 7.756078 7.342362 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241484 10.387351 6.482331 1.162447 9.101385 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544132 8.796202 3.730672 4.829842 7.723928 22 C 7.267417 9.518138 4.875011 3.508292 8.339685 23 C 7.187703 9.398161 5.085758 2.591224 8.166556 24 C 6.361087 8.529355 4.248287 3.509031 7.341317 25 C 5.528316 7.723607 2.867694 4.831147 6.642107 26 C 4.020022 4.364046 4.422004 11.336532 4.649149 27 C 4.392774 4.472593 5.178353 11.502846 4.771727 28 C 5.477265 5.047316 6.527624 12.816204 5.617909 29 C 6.168901 5.503013 7.202512 13.906874 6.291072 30 C 5.910149 5.410802 6.683837 13.779426 6.198070 31 C 4.904460 4.860921 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354089 9.653319 1.081882 33 H 3.230262 2.148815 6.155129 12.277556 3.145609 34 H 3.250703 5.033356 1.907763 8.156676 4.390496 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896281 8.924538 3.349373 7.712748 8.196456 37 H 6.916031 9.122426 4.071973 5.633674 8.120437 38 H 8.100654 10.332434 5.833656 3.490685 9.141729 39 H 6.617785 8.672912 4.888206 3.492413 7.477129 40 H 5.113161 7.202302 2.520603 5.645557 6.203439 41 H 4.183824 4.542644 4.921151 10.694480 4.576753 42 H 7.116283 6.228521 8.275873 14.908416 7.115925 43 H 6.706928 6.081070 7.445289 14.692668 6.967129 44 H 3.259191 3.956116 4.080557 10.965839 4.116206 45 H 2.519570 4.185867 2.760090 9.209528 3.748490 46 H 5.634116 6.957472 2.985755 9.629465 6.661375 47 H 6.633650 7.914395 3.468600 10.539654 7.738002 48 H 6.077374 6.932103 4.175958 11.318649 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372456 8.959371 8.919459 8.913838 9.256539 20 C 7.384575 5.359479 5.276394 4.929842 5.474043 21 C 8.377956 6.405273 6.523197 6.142311 6.763310 22 C 9.257164 7.483813 7.588854 7.339880 7.878807 23 C 9.254685 7.671063 7.620575 7.537463 7.927700 24 C 8.365481 6.824781 6.588371 6.593487 6.867882 25 C 7.388019 5.626404 5.333141 5.231902 5.558177 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661445 28 C 4.383948 4.722565 3.806927 4.766820 4.654217 29 C 4.687382 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420318 4.634646 31 C 3.662053 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393244 2.660801 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668960 37 H 8.624004 6.561608 6.817066 6.309183 7.040486 38 H 10.097004 8.346863 8.551738 8.271209 8.857158 39 H 8.612321 7.280007 6.928638 7.069270 7.210603 40 H 6.834585 5.136163 4.614366 4.607185 4.787173 41 H 4.015234 3.823540 2.724450 3.859962 3.813350 42 H 5.519589 6.129675 5.434664 6.172693 6.057645 43 H 4.999102 5.073584 4.697649 5.095490 5.347856 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573662 8.983878 8.545985 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527719 6.852622 6.606899 11.480716 7.760638 32 H 6.766100 7.943253 7.057134 8.899267 7.152625 33 H 5.721522 7.617198 7.213856 11.286184 8.078243 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863059 5.066324 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622581 13.916734 10.609859 43 H 6.514816 8.776122 8.661960 13.615659 9.866204 44 H 3.377438 5.133836 5.001944 9.873147 6.122240 45 H 2.553699 3.920525 3.531730 8.119376 4.475505 46 H 2.763881 4.792071 4.182824 8.565715 5.078428 47 H 2.689415 4.480472 4.393010 9.429881 5.578908 48 H 3.434330 5.703753 5.399354 10.233997 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022838 7.913540 6.703400 27 C 8.694177 9.600961 9.353258 8.130382 7.046300 28 C 10.076945 10.983911 10.711870 9.467198 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369544 30 C 10.323217 11.429821 11.446943 10.351619 9.121682 31 C 8.969770 10.100249 10.178810 9.135866 7.874094 32 H 7.935229 8.383763 8.106385 7.335152 6.827062 33 H 9.098250 10.062467 10.118084 9.212550 8.154969 34 H 5.102219 5.996368 5.841027 4.723039 3.529149 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928332 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658445 7.383502 6.400739 42 H 11.916878 12.912455 12.737793 11.527237 10.408346 43 H 11.054543 12.213349 12.313456 11.264009 10.001440 44 H 7.089068 8.246175 8.555595 7.777346 6.541465 45 H 5.419155 6.518018 6.812560 6.091495 4.901696 46 H 6.433537 7.420458 7.299720 6.144568 4.914767 47 H 6.773998 7.930224 8.086159 7.123695 5.812319 48 H 7.826131 8.928373 8.927831 7.816196 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602834 6.421570 7.185121 7.198487 33 H 3.146050 3.667046 4.075627 4.067775 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335680 9.140623 10.510386 11.159356 10.518564 38 H 10.050187 10.625922 12.011070 12.843943 12.381481 39 H 8.135182 8.166957 9.449438 10.585149 10.568392 40 H 5.882135 6.108446 7.447382 8.458353 8.302514 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321361 3.651560 4.732836 5.438466 5.221470 47 H 4.004152 4.723181 5.635486 5.956696 5.402649 48 H 2.662882 3.187413 3.923982 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021866 4.968818 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850473 8.748182 8.540563 5.215073 5.204980 37 H 9.141740 8.398327 9.278432 5.632266 6.814799 38 H 11.035868 9.143815 10.905558 7.021000 8.938997 39 H 9.430089 7.381591 9.485110 5.010788 8.078681 40 H 7.114306 6.455517 7.563524 2.741027 5.624198 41 H 3.368866 5.263987 4.229902 3.170420 4.520191 42 H 3.389600 7.965429 4.834762 6.929700 6.060201 43 H 2.135722 7.988077 4.097728 6.552745 4.572316 44 H 2.805729 5.153782 2.678465 3.641384 2.557892 45 H 4.104093 4.597998 3.787167 2.554565 3.024515 46 H 4.246284 7.404449 6.242961 2.640671 3.062152 47 H 4.424729 8.586367 6.822057 3.872559 2.512545 48 H 3.062970 7.870793 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958980 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318129 5.417746 42 H 11.087429 12.242496 13.915518 11.560475 9.477007 43 H 9.722765 11.166673 13.133767 11.533023 9.224033 44 H 6.024566 7.104026 9.055576 8.290704 6.096705 45 H 4.825732 5.525556 7.338752 6.660930 4.586996 46 H 5.803481 6.868651 8.445214 6.372344 4.036975 47 H 5.371167 6.958309 8.858502 7.543634 5.157175 48 H 6.700470 8.105881 9.917540 8.081711 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528541 0.000000 45 H 4.562663 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403496 47 H 4.891591 6.870747 5.982613 4.904773 4.822385 48 H 3.550467 5.129567 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696113635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000000517 0.000000102 2 9 0.000000269 0.000001006 0.000000585 3 9 -0.000000240 0.000000575 0.000000002 4 8 -0.000000099 0.000000071 -0.000000184 5 7 0.000000632 0.000000004 0.000000276 6 7 0.000000626 -0.000000532 0.000000462 7 7 0.000000649 -0.000000372 0.000000482 8 7 -0.000000220 0.000000108 -0.000000091 9 7 -0.000000388 -0.000001984 -0.000000999 10 6 0.000000718 -0.000000686 0.000000402 11 6 0.000000718 0.000000096 0.000000641 12 6 0.000000386 0.000000060 0.000000369 13 6 0.000000069 0.000000332 0.000000161 14 6 -0.000000105 0.000000590 0.000000121 15 6 -0.000000461 0.000000693 -0.000000125 16 6 -0.000000110 0.000000240 -0.000000065 17 6 -0.000000018 0.000000130 -0.000000077 18 6 -0.000000164 -0.000000333 -0.000000120 19 6 -0.000000638 -0.000001504 -0.000001120 20 6 -0.000000215 -0.000000517 -0.000000352 21 6 -0.000000108 -0.000000764 -0.000000372 22 6 0.000000021 -0.000001160 -0.000000602 23 6 -0.000000301 -0.000001297 -0.000000653 24 6 -0.000000479 -0.000001106 -0.000000588 25 6 -0.000000279 -0.000000758 -0.000000505 26 6 0.000000071 0.000000545 0.000000255 27 6 -0.000000087 0.000000462 0.000000062 28 6 -0.000000107 0.000000663 0.000000175 29 6 0.000000020 0.000001001 0.000000365 30 6 0.000000171 0.000001102 0.000000489 31 6 0.000000174 0.000000903 0.000000444 32 1 0.000000797 -0.000000915 0.000000347 33 1 0.000000766 0.000000231 0.000000774 34 1 -0.000000179 -0.000000088 -0.000000096 35 1 0.000000002 0.000000802 0.000000286 36 1 -0.000000026 0.000000036 -0.000000009 37 1 -0.000000009 -0.000000586 -0.000000223 38 1 -0.000000111 -0.000001232 -0.000000563 39 1 -0.000000583 -0.000001212 -0.000000869 40 1 -0.000000458 -0.000000587 -0.000000567 41 1 -0.000000191 0.000000207 -0.000000093 42 1 0.000000017 0.000001156 0.000000422 43 1 0.000000258 0.000001351 0.000000694 44 1 0.000000527 0.000000383 0.000000549 45 1 0.000000399 0.000000020 0.000000370 46 1 -0.000000590 0.000000519 -0.000000317 47 1 -0.000000588 0.000000889 -0.000000180 48 1 -0.000000472 0.000000938 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000054 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= -3.18D-11 DEPred=-9.77D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00183 0.00289 0.00324 0.00408 0.00707 Eigenvalues --- 0.00820 0.00961 0.01118 0.01369 0.01633 Eigenvalues --- 0.01806 0.01912 0.02052 0.02071 0.02079 Eigenvalues --- 0.02138 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02196 0.02210 0.02218 0.02228 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02425 Eigenvalues --- 0.02481 0.02501 0.03242 0.04621 0.04691 Eigenvalues --- 0.04971 0.05109 0.05473 0.05553 0.05596 Eigenvalues --- 0.05750 0.05963 0.06705 0.06854 0.07322 Eigenvalues --- 0.07437 0.08553 0.08583 0.09793 0.12708 Eigenvalues --- 0.15017 0.15545 0.15763 0.15896 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16019 0.16059 0.16167 0.16831 0.18447 Eigenvalues --- 0.18970 0.19441 0.20667 0.22012 0.22221 Eigenvalues --- 0.22501 0.22922 0.23253 0.23447 0.23949 Eigenvalues --- 0.24443 0.24662 0.24870 0.24941 0.25038 Eigenvalues --- 0.25149 0.25264 0.25790 0.26034 0.27473 Eigenvalues --- 0.27783 0.29429 0.29764 0.30330 0.31228 Eigenvalues --- 0.32567 0.33582 0.34452 0.34507 0.34547 Eigenvalues --- 0.34681 0.34790 0.34842 0.35251 0.35339 Eigenvalues --- 0.35419 0.35476 0.35491 0.35499 0.35511 Eigenvalues --- 0.35682 0.35885 0.35974 0.36513 0.36839 Eigenvalues --- 0.40253 0.40375 0.40978 0.41840 0.42441 Eigenvalues --- 0.42993 0.44462 0.45509 0.46048 0.46751 Eigenvalues --- 0.46884 0.46968 0.47551 0.47756 0.48104 Eigenvalues --- 0.48264 0.48544 0.49248 0.51442 0.52335 Eigenvalues --- 0.52822 0.54033 0.54722 0.56610 0.59575 Eigenvalues --- 0.62883 0.68278 1.26418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.59805318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83071510D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.261523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976220 6.694762 2 9 0 -1.996083 10.814587 2.800341 3 9 0 2.385690 9.362145 -0.037209 4 8 0 1.081148 8.426675 4.478196 5 7 0 1.112104 11.203157 5.091038 6 7 0 2.121026 10.930790 5.943329 7 7 0 2.693637 12.620124 4.554221 8 7 0 -0.489476 7.380923 6.490346 9 7 0 3.765169 4.212891 11.971177 10 6 0 3.042564 11.805267 5.581954 11 6 0 1.470586 12.207295 4.271791 12 6 0 -0.110448 10.433796 5.115699 13 6 0 -0.055376 9.193663 4.183585 14 6 0 -1.352715 8.342367 4.378582 15 6 0 -1.365399 7.118352 3.455838 16 6 0 -1.475685 7.893878 5.808068 17 6 0 -2.183913 7.277340 8.050173 18 6 0 -0.864556 7.032006 7.769078 19 6 0 2.980331 4.693040 11.260707 20 6 0 0.123026 6.437688 8.679481 21 6 0 -0.115263 6.361016 10.059328 22 6 0 0.815525 5.787455 10.908890 23 6 0 2.015225 5.282793 10.387686 24 6 0 2.268772 5.360738 9.012032 25 6 0 1.328227 5.933658 8.171145 26 6 0 0.068233 9.646935 2.734248 27 6 0 1.184641 9.290392 1.977408 28 6 0 1.298779 9.721240 0.664974 29 6 0 0.334494 10.506843 0.054051 30 6 0 -0.784001 10.869555 0.796807 31 6 0 -0.896210 10.438665 2.108270 32 1 0 3.999146 11.860002 6.084372 33 1 0 0.817702 12.603267 3.506371 34 1 0 0.899809 7.981501 5.328985 35 1 0 -2.211588 8.976499 4.141965 36 1 0 -2.733920 7.069909 8.956930 37 1 0 -1.029130 6.767900 10.479564 38 1 0 0.623864 5.735081 11.975158 39 1 0 3.197236 4.970100 8.609477 40 1 0 1.519151 5.987785 7.105227 41 1 0 1.957984 8.676799 2.422374 42 1 0 0.457850 10.824872 -0.975033 43 1 0 -1.571147 11.482241 0.371399 44 1 0 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6.333098 9.520159 4.973993 5.918804 18 C 2.540691 6.346386 8.771075 4.069492 5.336439 19 C 8.183346 11.567879 12.239160 7.971786 9.161698 20 C 3.979761 7.629689 9.468515 4.746037 6.046892 21 C 4.695409 8.721506 10.825968 6.070204 7.045329 22 C 6.069393 9.946143 11.621571 6.956283 7.953942 23 C 6.759369 10.210737 11.200750 6.758592 7.995050 24 C 6.292595 9.301536 9.895135 5.600544 7.130634 25 C 4.977807 7.982483 8.958226 4.462516 6.107486 26 C 5.260602 2.372589 3.623905 2.357199 3.010972 27 C 6.418347 3.621795 2.346560 2.647765 3.654945 28 C 7.588036 4.075698 1.342902 4.032856 4.671292 29 C 7.834917 3.615025 2.350759 4.945468 5.144003 30 C 6.921812 2.342287 3.607605 4.795734 4.706051 31 C 5.601520 1.352775 4.066060 3.684372 3.676231 32 H 7.996722 6.915239 6.805607 4.783539 3.123007 33 H 6.773465 3.408114 5.051774 4.296250 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237400 35 H 2.843253 2.285818 6.224883 3.355214 4.111651 36 H 2.447843 7.243660 10.599967 6.037766 6.842570 37 H 4.419287 8.733907 11.357535 6.574285 7.300178 38 H 6.766169 10.809384 12.671092 7.978611 8.805075 39 H 7.118206 9.740362 9.732103 5.787333 7.455078 40 H 4.921864 7.361178 7.946797 3.611278 5.605600 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989787 6.112966 43 H 7.363308 2.554621 4.507585 5.765148 5.436240 44 H 4.147529 2.310567 6.148629 3.359227 2.072242 45 H 3.493715 3.840099 6.765678 2.719868 2.043211 46 H 4.204666 4.648922 5.471709 2.621515 5.175843 47 H 3.462414 4.386883 6.570152 3.939622 5.954464 48 H 4.608781 3.468560 4.877592 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440214 6.428842 0.000000 9 N 9.174329 11.262370 7.627447 0.000000 10 C 1.320809 1.357195 5.733699 9.949296 0.000000 11 C 2.201495 1.321381 5.661952 11.333850 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294091 4.408523 2.965741 10.002562 4.286391 14 C 4.606000 5.890926 2.475703 10.044541 5.723483 15 C 5.733886 6.924717 3.169294 10.357385 6.776258 16 C 4.709295 6.425946 1.304314 8.888202 5.980357 17 C 6.026523 8.034768 2.305407 7.756075 7.342362 18 C 5.239043 7.363633 1.377528 6.858528 6.544701 19 C 8.241506 10.387386 6.482331 1.162447 9.101421 20 C 5.627299 7.864371 2.461131 5.389823 6.850495 21 C 6.544101 8.796167 3.730667 4.829841 7.723899 22 C 7.267395 9.518114 4.875008 3.508291 8.339665 23 C 7.187723 9.398190 5.085758 2.591224 8.166587 24 C 6.361151 8.529436 4.248291 3.509031 7.341399 25 C 5.528383 7.723684 2.867700 4.831146 6.642187 26 C 4.020005 4.364046 4.422004 11.336535 4.649137 27 C 4.392750 4.472600 5.178355 11.502851 4.771711 28 C 5.477238 5.047316 6.527626 12.816209 5.617887 29 C 6.168876 5.503003 7.202513 13.906878 6.291047 30 C 5.910128 5.410787 6.683838 13.779429 6.198047 31 C 4.904444 4.860909 5.358900 12.560480 5.426603 32 H 2.100159 2.150233 6.354108 9.653368 1.081882 33 H 3.230262 2.148814 6.155136 12.277577 3.145609 34 H 3.250707 5.033379 1.907764 8.156680 4.390510 35 H 5.082883 6.124311 3.320606 10.941213 6.138535 36 H 6.896281 8.924523 3.349373 7.712742 8.196454 37 H 6.915964 9.122346 4.071963 5.633674 8.120366 38 H 8.100607 10.332380 5.833651 3.490684 9.141680 39 H 6.617884 8.673037 4.888213 3.492412 7.477253 40 H 5.113273 7.202428 2.520614 5.645557 6.203567 41 H 4.183800 4.542661 4.921153 10.694486 4.576742 42 H 7.116256 6.228508 8.275874 14.908420 7.115897 43 H 6.706910 6.081049 7.445289 14.692670 6.967105 44 H 3.259194 3.956110 4.080549 10.965835 4.116205 45 H 2.519577 4.185866 2.760087 9.209523 3.748493 46 H 5.634114 6.957490 2.985752 9.629462 6.661383 47 H 6.633650 7.914403 3.468599 10.539652 7.738006 48 H 6.077365 6.932110 4.175956 11.318646 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379100 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882680 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965540 2.519060 1.503228 2.479231 17 C 7.206663 4.782636 4.811805 3.912257 4.669384 18 C 6.668397 4.379643 4.264187 3.667534 4.343079 19 C 10.372478 8.959370 8.919461 8.913838 9.256537 20 C 7.384580 5.359471 5.276392 4.929843 5.474044 21 C 8.377916 6.405234 6.523176 6.142305 6.763318 22 C 9.257135 7.483781 7.588838 7.339875 7.878813 23 C 9.254703 7.671060 7.620575 7.537463 7.927699 24 C 8.365545 6.824809 6.588390 6.593492 6.867874 25 C 7.388081 5.626435 5.333163 5.231908 5.558168 26 C 3.299406 2.514435 1.523585 2.534723 2.994949 27 C 3.722134 3.582388 2.532630 3.619747 3.661450 28 C 4.383961 4.722564 3.806927 4.766822 4.654223 29 C 4.687385 5.081692 4.350804 5.121835 5.093492 30 C 4.352955 4.392765 3.848346 4.420319 4.634651 31 C 3.662048 3.108388 2.562023 3.123648 3.613939 32 H 3.130444 4.456586 5.211671 6.627661 7.626977 33 H 1.081165 2.856222 3.584172 4.860734 5.903624 34 H 4.393266 2.660801 1.921889 2.471306 3.063473 35 H 4.900337 2.736176 2.167519 1.093514 2.153953 36 H 8.125340 5.740505 5.871095 4.948551 5.668969 37 H 8.623923 6.561541 6.817028 6.309170 7.040498 38 H 10.096948 8.346815 8.551712 8.271201 8.857168 39 H 8.612423 7.280057 6.928671 7.069279 7.210590 40 H 6.834693 5.136227 4.614411 4.607197 4.787155 41 H 4.015259 3.823539 2.724450 3.859963 3.813355 42 H 5.519591 6.129675 5.434664 6.172695 6.057652 43 H 4.999090 5.073584 4.697649 5.095491 5.347861 44 H 2.719965 1.091225 2.188401 2.810797 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066965 4.219815 2.782664 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862724 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607234 5.696085 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715933 1.402368 22 C 5.975370 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203358 4.267317 1.428777 2.798600 24 C 5.541042 4.942159 3.762421 2.451260 2.423765 25 C 4.157946 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282115 6.756335 27 C 4.868423 7.230353 6.545454 10.513790 7.360893 28 C 6.122770 8.523083 7.898119 11.848205 8.740505 29 C 6.573663 8.983876 8.545985 12.899221 9.539434 30 C 5.869056 8.214321 7.959009 12.720563 9.088492 31 C 4.527719 6.852617 6.606896 11.480718 7.760636 32 H 6.766111 7.943260 7.057151 8.899313 7.152650 33 H 5.721519 7.617173 7.213848 11.286203 8.078243 34 H 2.424906 4.172534 3.157305 7.094214 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489616 1.080623 2.215164 6.603753 2.939187 37 H 4.825983 2.737698 2.728291 4.581594 2.162591 38 H 6.863054 5.066328 4.646345 2.673804 3.406755 39 H 6.183248 5.881576 4.632049 2.674478 3.407269 40 H 3.779531 4.033430 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748418 6.894351 42 H 7.638045 10.050782 9.622581 13.916738 10.609860 43 H 6.514816 8.776117 8.661958 13.615661 9.866203 44 H 3.377427 5.133810 5.001927 9.873141 6.122227 45 H 2.553698 3.920508 3.531718 8.119369 4.475494 46 H 2.763881 4.792078 4.182826 8.565712 5.078429 47 H 2.689417 4.480484 4.393015 9.429879 5.578911 48 H 3.434331 5.703759 5.399356 10.233994 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030425 9.070767 9.022839 7.913560 6.703421 27 C 8.694161 9.600948 9.353262 8.130404 7.046322 28 C 10.076929 10.983898 10.711874 9.467219 8.407689 29 C 10.839545 11.846162 11.700409 10.510436 9.369564 30 C 10.323198 11.429805 11.446944 10.351638 9.121701 31 C 8.969750 10.100233 10.178811 9.135885 7.874113 32 H 7.935205 8.383749 8.106425 7.335245 6.827150 33 H 9.098206 10.062435 10.118097 9.212607 8.155025 34 H 5.102204 5.996356 5.841030 4.723060 3.529174 35 H 6.800773 8.069987 8.397526 7.540882 6.166316 36 H 2.928340 4.248929 5.272117 5.286892 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084621 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245257 9.037393 8.658449 7.383525 6.400763 42 H 11.916861 12.912441 12.737795 11.527257 10.408366 43 H 11.054524 12.213333 12.313457 11.264027 10.001458 44 H 7.089023 8.246137 8.555587 7.777367 6.541488 45 H 5.419110 6.517980 6.812552 6.091518 4.901724 46 H 6.433546 7.420464 7.299718 6.144557 4.914754 47 H 6.774017 7.930239 8.086158 7.123680 5.812303 48 H 7.826135 8.928377 8.927829 7.816189 6.534727 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395641 1.384988 32 H 5.618993 5.602811 6.421539 7.185088 7.198460 33 H 3.146074 3.667085 4.075666 4.067801 3.593459 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294854 8.306588 9.594204 10.024417 9.210163 37 H 8.335644 9.140591 10.510354 11.159323 10.518528 38 H 10.050162 10.625899 12.011046 12.843919 12.381455 39 H 8.135217 8.166994 9.449475 10.585184 10.568426 40 H 5.882177 6.108490 7.447423 8.458392 8.302551 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740961 3.990381 4.928778 4.984978 4.050226 45 H 3.459902 4.486614 5.711445 6.135110 5.431131 46 H 3.321367 3.651568 4.732846 5.438475 5.221477 47 H 4.004155 4.723186 5.635492 5.956701 5.402653 48 H 2.662885 3.187417 3.923987 4.232601 3.845222 31 32 33 34 35 31 C 0.000000 32 H 6.464835 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021879 4.968842 0.000000 35 H 2.829145 7.117637 4.768021 3.475604 0.000000 36 H 7.850468 8.748187 8.540531 5.215071 5.204979 37 H 9.141703 8.398260 9.278347 5.632237 6.814784 38 H 11.035842 9.143771 10.905499 7.020980 8.938987 39 H 9.430121 7.381731 9.485204 5.010821 8.078692 40 H 7.114344 6.455653 7.563624 2.741081 5.624211 41 H 3.368866 5.263968 4.229946 3.170420 4.520192 42 H 3.389600 7.965392 4.834787 6.929699 6.060201 43 H 2.135722 7.988049 4.097725 6.552744 4.572316 44 H 2.805733 5.153782 2.678452 3.641382 2.557888 45 H 4.104096 4.598003 3.787160 2.554562 3.024522 46 H 4.246290 7.404454 6.242986 2.640669 3.062152 47 H 4.424731 8.586371 6.822066 3.872558 2.512544 48 H 3.062975 7.870788 5.724492 3.738020 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305630 0.000000 38 H 4.708097 2.456808 0.000000 39 H 6.301471 4.958980 4.305259 0.000000 40 H 4.763236 4.299822 4.957986 2.472735 0.000000 41 H 8.203443 8.802559 10.084109 7.318169 5.417793 42 H 11.087427 12.242463 13.915494 11.560511 9.477044 43 H 9.722760 11.166637 13.133740 11.533055 9.224068 44 H 6.024538 7.103951 9.055522 8.290747 6.096758 45 H 4.825713 5.525481 7.338698 6.660974 4.587056 46 H 5.803489 6.868665 8.445225 6.372326 4.036949 47 H 5.371181 6.958340 8.858526 7.543608 5.157139 48 H 6.700478 8.105888 9.917547 8.081701 5.697177 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984925 4.528546 0.000000 45 H 4.562658 7.194098 6.082350 1.772484 0.000000 46 H 3.490582 6.393719 6.056796 4.762206 4.403496 47 H 4.891596 6.870753 5.982617 4.904767 4.822387 48 H 3.550470 5.129574 4.542707 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693636838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000036 0.000008 -0.000014 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2122 321. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000410 0.000000282 2 9 0.000000383 0.000000955 0.000000589 3 9 -0.000000187 0.000000546 -0.000000041 4 8 -0.000000005 -0.000000049 -0.000000138 5 7 0.000000437 -0.000000186 0.000000587 6 7 0.000000490 -0.000000351 0.000000274 7 7 0.000001075 -0.000000317 0.000000615 8 7 -0.000000103 -0.000000116 -0.000000302 9 7 -0.000000512 -0.000001910 -0.000001119 10 6 0.000000676 -0.000000621 0.000000336 11 6 0.000000633 -0.000000201 0.000000627 12 6 0.000000518 0.000000182 0.000000306 13 6 0.000000052 0.000000507 0.000000120 14 6 -0.000000154 0.000000349 0.000000043 15 6 -0.000000455 0.000000842 -0.000000098 16 6 -0.000000171 0.000000473 0.000000167 17 6 -0.000000171 0.000000111 -0.000000096 18 6 -0.000000150 -0.000000049 -0.000000118 19 6 -0.000000210 -0.000001736 -0.000000734 20 6 -0.000000195 -0.000000562 -0.000000445 21 6 -0.000000159 -0.000000715 -0.000000362 22 6 -0.000000294 -0.000001099 -0.000000527 23 6 -0.000000335 -0.000001285 -0.000000710 24 6 -0.000000405 -0.000001020 -0.000000818 25 6 -0.000000424 -0.000000678 -0.000000610 26 6 0.000000022 0.000000546 0.000000191 27 6 -0.000000069 0.000000427 0.000000087 28 6 -0.000000194 0.000000710 0.000000164 29 6 0.000000087 0.000000982 0.000000335 30 6 0.000000151 0.000001090 0.000000584 31 6 0.000000042 0.000000918 0.000000446 32 1 0.000000762 -0.000000906 0.000000329 33 1 0.000000715 0.000000319 0.000000653 34 1 -0.000000123 -0.000000196 0.000000022 35 1 -0.000000000 0.000000823 0.000000263 36 1 -0.000000081 -0.000000008 -0.000000054 37 1 -0.000000009 -0.000000673 -0.000000215 38 1 -0.000000137 -0.000001287 -0.000000519 39 1 -0.000000502 -0.000001190 -0.000000881 40 1 -0.000000398 -0.000000540 -0.000000553 41 1 -0.000000225 0.000000215 -0.000000091 42 1 0.000000010 0.000001159 0.000000410 43 1 0.000000255 0.000001356 0.000000676 44 1 0.000000498 0.000000414 0.000000592 45 1 0.000000401 0.000000002 0.000000312 46 1 -0.000000561 0.000000524 -0.000000307 47 1 -0.000000565 0.000000903 -0.000000180 48 1 -0.000000464 0.000000930 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000061 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 3.18D-11 DEPred=-2.26D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00303 0.00324 0.00411 0.00718 Eigenvalues --- 0.00821 0.00954 0.01102 0.01378 0.01632 Eigenvalues --- 0.01807 0.01911 0.02050 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02196 0.02211 0.02218 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02421 Eigenvalues --- 0.02481 0.02500 0.03236 0.04619 0.04691 Eigenvalues --- 0.04911 0.05092 0.05475 0.05555 0.05597 Eigenvalues --- 0.05679 0.05960 0.06707 0.06852 0.07310 Eigenvalues --- 0.07446 0.08557 0.08578 0.09777 0.12722 Eigenvalues --- 0.15069 0.15547 0.15755 0.15879 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16019 0.16060 0.16173 0.16855 0.18367 Eigenvalues --- 0.18940 0.19434 0.20662 0.22006 0.22144 Eigenvalues --- 0.22412 0.22925 0.23255 0.23440 0.23956 Eigenvalues --- 0.24438 0.24668 0.24877 0.24937 0.25041 Eigenvalues --- 0.25149 0.25275 0.25793 0.25999 0.27539 Eigenvalues --- 0.27797 0.29440 0.29778 0.30349 0.31234 Eigenvalues --- 0.32585 0.33595 0.34447 0.34507 0.34544 Eigenvalues --- 0.34669 0.34784 0.34835 0.35273 0.35339 Eigenvalues --- 0.35419 0.35477 0.35492 0.35497 0.35516 Eigenvalues --- 0.35683 0.35895 0.35974 0.36508 0.36836 Eigenvalues --- 0.40250 0.40364 0.41011 0.41848 0.42436 Eigenvalues --- 0.42999 0.44458 0.45513 0.45939 0.46737 Eigenvalues --- 0.46891 0.46967 0.47560 0.47760 0.48106 Eigenvalues --- 0.48299 0.48579 0.49182 0.51340 0.52285 Eigenvalues --- 0.52866 0.54030 0.54702 0.56625 0.59577 Eigenvalues --- 0.62944 0.68250 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.99856562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79837979D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 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R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.723301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976219 6.694766 2 9 0 -1.996084 10.814596 2.800342 3 9 0 2.385672 9.362122 -0.037218 4 8 0 1.081143 8.426680 4.478198 5 7 0 1.112115 11.203154 5.091038 6 7 0 2.121020 10.930790 5.943350 7 7 0 2.693678 12.620085 4.554215 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765181 4.212908 11.971174 10 6 0 3.042577 11.805246 5.581971 11 6 0 1.470626 12.207268 4.271774 12 6 0 -0.110445 10.433807 5.115695 13 6 0 -0.055380 9.193670 4.183585 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365411 7.118363 3.455845 16 6 0 -1.475689 7.893890 5.808074 17 6 0 -2.183918 7.277335 8.050173 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980340 4.693054 11.260704 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115292 6.360958 10.059321 22 6 0 0.815499 5.787399 10.908882 23 6 0 2.015230 5.282803 10.387685 24 6 0 2.268804 5.360809 9.012039 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721225 0.664967 29 6 0 0.334482 10.506831 0.054044 30 6 0 -0.784008 10.869551 0.796804 31 6 0 -0.896215 10.438667 2.108269 32 1 0 3.999152 11.859978 6.084403 33 1 0 0.817760 12.603233 3.506335 34 1 0 0.899804 7.981509 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069898 8.956928 37 1 0 -1.029184 6.767787 10.479554 38 1 0 0.623816 5.734976 11.975143 39 1 0 3.197292 4.970223 8.609488 40 1 0 1.519201 5.987899 7.105242 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457836 10.824855 -0.975041 43 1 0 -1.571153 11.482238 0.371396 44 1 0 -0.941235 11.084642 4.838251 45 1 0 -0.252090 10.109417 6.148104 46 1 0 -0.484092 6.498938 3.637847 47 1 0 -2.259490 6.516008 3.635506 48 1 0 -1.365080 7.426621 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792268 0.000000 5 N 5.440884 3.880614 5.595565 2.843473 0.000000 6 N 5.929237 5.180979 6.188534 3.081977 1.348521 7 N 7.626373 5.322568 5.638302 4.493405 2.190254 8 N 2.553722 5.260803 7.402753 2.758477 4.374075 9 N 9.342942 12.683793 13.138452 9.005811 10.160638 10 C 7.209980 5.840116 6.162440 4.059587 2.080917 11 C 6.591079 4.015311 5.244004 3.806199 1.344607 12 C 4.083919 3.010231 5.825086 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595227 2.956776 5.049505 16 C 1.734743 4.224664 7.157741 2.930840 4.261701 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971782 9.161684 20 C 3.979761 7.629692 9.468513 4.746036 6.046889 21 C 4.695408 8.721528 10.825983 6.070223 7.045370 22 C 6.069392 9.946162 11.621583 6.956297 7.953974 23 C 6.759370 10.210737 11.200745 6.758589 7.995039 24 C 6.292598 9.301518 9.895111 5.600520 7.130580 25 C 4.977809 7.982464 8.958202 4.462489 6.107430 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032857 4.671300 29 C 7.834919 3.615025 2.350759 4.945469 5.144014 30 C 6.921816 2.342287 3.607605 4.795735 4.706062 31 C 5.601526 1.352775 4.066060 3.684372 3.676240 32 H 7.996719 6.915254 6.805648 4.783535 3.123007 33 H 6.773497 3.408132 5.051725 4.296217 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224882 3.355215 4.111652 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419285 8.733948 11.357566 6.574320 7.300257 38 H 6.766167 10.809413 12.671115 7.978635 8.805130 39 H 7.118209 9.740330 9.732062 5.787292 7.454990 40 H 4.921869 7.361141 7.946753 3.611220 5.605499 41 H 6.555466 4.510836 2.588858 2.248958 3.770913 42 H 8.868626 4.502815 2.595313 5.989788 6.112978 43 H 7.363314 2.554622 4.507585 5.765148 5.436252 44 H 4.147557 2.310564 6.148625 3.359228 2.072244 45 H 3.493727 3.840092 6.765682 2.719872 2.043209 46 H 4.204659 4.648918 5.471698 2.621515 5.175837 47 H 3.462401 4.386882 6.570144 3.939622 5.954462 48 H 4.608774 3.468556 4.877586 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428826 0.000000 9 N 9.174304 11.262328 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949254 0.000000 11 C 2.201494 1.321381 5.661941 11.333823 2.085491 12 C 2.431346 3.599748 3.369476 10.035819 3.469843 13 C 3.294097 4.408515 2.965741 10.002560 4.286391 14 C 4.605999 5.890922 2.475703 10.044541 5.723480 15 C 5.733888 6.924706 3.169295 10.357387 6.776255 16 C 4.709286 6.425940 1.304314 8.888202 5.980347 17 C 6.026519 8.034778 2.305407 7.756078 7.342360 18 C 5.239033 7.363627 1.377528 6.858529 6.544688 19 C 8.241483 10.387348 6.482331 1.162447 9.101382 20 C 5.627285 7.864355 2.461130 5.389824 6.850475 21 C 6.544133 8.796203 3.730672 4.829841 7.723929 22 C 7.267418 9.518138 4.875012 3.508292 8.339685 23 C 7.187702 9.398158 5.085758 2.591224 8.166553 24 C 6.361083 8.529350 4.248287 3.509031 7.341312 25 C 5.528312 7.723602 2.867694 4.831147 6.642102 26 C 4.020024 4.364046 4.422004 11.336532 4.649151 27 C 4.392777 4.472593 5.178353 11.502845 4.771729 28 C 5.477269 5.047317 6.527624 12.816203 5.617913 29 C 6.168904 5.503016 7.202512 13.906873 6.291075 30 C 5.910151 5.410805 6.683837 13.779426 6.198073 31 C 4.904461 4.860922 5.358900 12.560477 5.426622 32 H 2.100158 2.150233 6.354087 9.653315 1.081882 33 H 3.230262 2.148815 6.155129 12.277554 3.145610 34 H 3.250703 5.033354 1.907763 8.156676 4.390494 35 H 5.082882 6.124315 3.320606 10.941213 6.138535 36 H 6.896279 8.924538 3.349373 7.712749 8.196455 37 H 6.916034 9.122431 4.071973 5.633673 8.120440 38 H 8.100656 10.332437 5.833657 3.490685 9.141731 39 H 6.617780 8.672904 4.888205 3.492414 7.477121 40 H 5.113155 7.202294 2.520603 5.645557 6.203431 41 H 4.183827 4.542644 4.921151 10.694479 4.576755 42 H 7.116286 6.228523 8.275873 14.908415 7.115929 43 H 6.706930 6.081073 7.445289 14.692667 6.967132 44 H 3.259190 3.956116 4.080558 10.965841 4.116206 45 H 2.519569 4.185867 2.760090 9.209529 3.748489 46 H 5.634116 6.957471 2.985755 9.629465 6.661375 47 H 6.633649 7.914395 3.468600 10.539653 7.738002 48 H 6.077374 6.932103 4.175957 11.318648 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668399 4.379654 4.264191 3.667535 4.343076 19 C 10.372454 8.959372 8.919459 8.913838 9.256538 20 C 7.384574 5.359480 5.276394 4.929842 5.474042 21 C 8.377958 6.405276 6.523199 6.142311 6.763310 22 C 9.257166 7.483816 7.588856 7.339880 7.878806 23 C 9.254684 7.671064 7.620575 7.537463 7.927699 24 C 8.365477 6.824780 6.588370 6.593486 6.867882 25 C 7.388015 5.626403 5.333140 5.231901 5.558177 26 C 3.299396 2.514436 1.523585 2.534722 2.994945 27 C 3.722115 3.582389 2.532631 3.619745 3.661444 28 C 4.383947 4.722565 3.806927 4.766820 4.654216 29 C 4.687382 5.081692 4.350803 5.121834 5.093485 30 C 4.352962 4.392764 3.848346 4.420318 4.634646 31 C 3.662053 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856224 3.584154 4.860729 5.903607 34 H 4.393243 2.660801 1.921889 2.471306 3.063476 35 H 4.900342 2.736176 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871101 4.948550 5.668960 37 H 8.624009 6.561613 6.817068 6.309184 7.040485 38 H 10.097007 8.346867 8.551740 8.271209 8.857157 39 H 8.612315 7.280004 6.928636 7.069269 7.210603 40 H 6.834578 5.136160 4.614363 4.607185 4.787174 41 H 4.015232 3.823540 2.724450 3.859961 3.813349 42 H 5.519589 6.129675 5.434664 6.172693 6.057645 43 H 4.999103 5.073584 4.697649 5.095490 5.347856 44 H 2.719974 1.091225 2.188402 2.810804 4.221651 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157942 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573662 8.983878 8.545985 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527719 6.852623 6.606899 11.480716 7.760638 32 H 6.766099 7.943251 7.057131 8.899263 7.152622 33 H 5.721523 7.617200 7.213856 11.286183 8.078243 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622581 13.916733 10.609859 43 H 6.514816 8.776123 8.661960 13.615659 9.866205 44 H 3.377439 5.133838 5.001946 9.873148 6.122242 45 H 2.553699 3.920526 3.531731 8.119377 4.475506 46 H 2.763881 4.792070 4.182824 8.565714 5.078428 47 H 2.689415 4.480471 4.393009 9.429880 5.578907 48 H 3.434330 5.703753 5.399354 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022838 7.913539 6.703399 27 C 8.694178 9.600962 9.353258 8.130381 7.046298 28 C 10.076946 10.983912 10.711870 9.467197 8.407666 29 C 10.839563 11.846177 11.700406 10.510414 9.369542 30 C 10.323218 11.429822 11.446943 10.351618 9.121681 31 C 8.969771 10.100250 10.178811 9.135865 7.874093 32 H 7.935228 8.383762 8.106381 7.335145 6.827055 33 H 9.098253 10.062470 10.118083 9.212546 8.154965 34 H 5.102220 5.996369 5.841027 4.723038 3.529148 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248925 5.272123 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658444 7.383500 6.400738 42 H 11.916879 12.912455 12.737792 11.527236 10.408345 43 H 11.054544 12.213350 12.313456 11.264008 10.001439 44 H 7.089072 8.246178 8.555597 7.777346 6.541464 45 H 5.419159 6.518021 6.812562 6.091495 4.901696 46 H 6.433536 7.420456 7.299720 6.144568 4.914766 47 H 6.773997 7.930222 8.086158 7.123695 5.812320 48 H 7.826130 8.928373 8.927830 7.816196 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619011 5.602837 6.421575 7.185126 7.198491 33 H 3.146048 3.667042 4.075623 4.067772 3.593449 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335682 9.140625 10.510388 11.159358 10.518566 38 H 10.050188 10.625923 12.011071 12.843945 12.381483 39 H 8.135180 8.166955 9.449436 10.585146 10.568390 40 H 5.882132 6.108443 7.447379 8.458350 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135109 5.431128 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662882 3.187413 3.923981 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464858 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117636 4.768029 3.475604 0.000000 36 H 7.850474 8.748179 8.540565 5.215073 5.204980 37 H 9.141743 8.398329 9.278438 5.632268 6.814800 38 H 11.035870 9.143816 10.905562 7.021001 8.938997 39 H 9.430087 7.381582 9.485103 5.010786 8.078680 40 H 7.114304 6.455508 7.563517 2.741024 5.624197 41 H 3.368866 5.263990 4.229897 3.170420 4.520191 42 H 3.389600 7.965434 4.834760 6.929700 6.060201 43 H 2.135722 7.988081 4.097729 6.552745 4.572316 44 H 2.805729 5.153782 2.678466 3.641384 2.557893 45 H 4.104092 4.597997 3.787167 2.554566 3.024514 46 H 4.246284 7.404449 6.242959 2.640671 3.062152 47 H 4.424729 8.586367 6.822056 3.872558 2.512545 48 H 3.062969 7.870795 5.724472 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958980 4.305259 0.000000 40 H 4.763252 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084132 7.318126 5.417743 42 H 11.087428 12.242498 13.915520 11.560473 9.477004 43 H 9.722765 11.166676 13.133769 11.533021 9.224031 44 H 6.024568 7.104031 9.055581 8.290702 6.096703 45 H 4.825732 5.525561 7.338756 6.660928 4.586993 46 H 5.803480 6.868650 8.445212 6.372344 4.036975 47 H 5.371166 6.958307 8.858500 7.543634 5.157177 48 H 6.700470 8.105880 9.917539 8.081711 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528541 0.000000 45 H 4.562663 7.194097 6.082345 1.772483 0.000000 46 H 3.490572 6.393710 6.056789 4.762209 4.403496 47 H 4.891590 6.870747 5.982613 4.904773 4.822384 48 H 3.550466 5.129566 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696422369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000040 -0.000009 0.000015 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2216 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3146 1518. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000138 0.000000519 0.000000087 2 9 0.000000261 0.000001012 0.000000574 3 9 -0.000000238 0.000000578 -0.000000006 4 8 -0.000000110 0.000000090 -0.000000255 5 7 0.000000696 0.000000024 0.000000256 6 7 0.000000599 -0.000000469 0.000000459 7 7 0.000000634 -0.000000316 0.000000380 8 7 -0.000000331 0.000000122 -0.000000046 9 7 -0.000000451 -0.000001945 -0.000001057 10 6 0.000000697 -0.000000812 0.000000483 11 6 0.000000663 0.000000065 0.000000706 12 6 0.000000437 0.000000013 0.000000370 13 6 0.000000098 0.000000385 0.000000159 14 6 -0.000000113 0.000000594 0.000000106 15 6 -0.000000449 0.000000673 -0.000000125 16 6 0.000000009 0.000000219 -0.000000062 17 6 0.000000032 0.000000135 -0.000000081 18 6 -0.000000123 -0.000000353 -0.000000145 19 6 -0.000000405 -0.000001651 -0.000000910 20 6 -0.000000227 -0.000000509 -0.000000323 21 6 -0.000000100 -0.000000770 -0.000000456 22 6 -0.000000042 -0.000001125 -0.000000591 23 6 -0.000000434 -0.000001218 -0.000000731 24 6 -0.000000492 -0.000001087 -0.000000710 25 6 -0.000000309 -0.000000744 -0.000000474 26 6 0.000000086 0.000000527 0.000000265 27 6 -0.000000093 0.000000465 0.000000061 28 6 -0.000000115 0.000000650 0.000000207 29 6 0.000000023 0.000001009 0.000000349 30 6 0.000000165 0.000001105 0.000000483 31 6 0.000000173 0.000000908 0.000000448 32 1 0.000000813 -0.000000896 0.000000342 33 1 0.000000779 0.000000233 0.000000777 34 1 -0.000000195 -0.000000101 -0.000000042 35 1 -0.000000003 0.000000807 0.000000290 36 1 -0.000000015 0.000000030 -0.000000003 37 1 -0.000000010 -0.000000596 -0.000000220 38 1 -0.000000097 -0.000001258 -0.000000542 39 1 -0.000000553 -0.000001212 -0.000000846 40 1 -0.000000454 -0.000000582 -0.000000556 41 1 -0.000000187 0.000000208 -0.000000096 42 1 0.000000017 0.000001153 0.000000424 43 1 0.000000257 0.000001352 0.000000694 44 1 0.000000524 0.000000385 0.000000534 45 1 0.000000392 0.000000036 0.000000374 46 1 -0.000000597 0.000000523 -0.000000321 47 1 -0.000000600 0.000000880 -0.000000181 48 1 -0.000000474 0.000000941 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000049 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= 2.50D-11 DEPred=-2.72D-11 R=-9.18D-01 Trust test=-9.18D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00293 0.00324 0.00408 0.00708 Eigenvalues --- 0.00819 0.00958 0.01111 0.01373 0.01633 Eigenvalues --- 0.01806 0.01913 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02196 0.02210 0.02218 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02295 0.02424 Eigenvalues --- 0.02480 0.02500 0.03241 0.04622 0.04690 Eigenvalues --- 0.04954 0.05109 0.05477 0.05554 0.05596 Eigenvalues --- 0.05740 0.05963 0.06709 0.06853 0.07318 Eigenvalues --- 0.07440 0.08555 0.08584 0.09790 0.12717 Eigenvalues --- 0.15042 0.15552 0.15763 0.15892 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16019 0.16060 0.16171 0.16836 0.18426 Eigenvalues --- 0.18976 0.19432 0.20696 0.22011 0.22204 Eigenvalues --- 0.22456 0.22928 0.23258 0.23452 0.23952 Eigenvalues --- 0.24437 0.24665 0.24878 0.24937 0.25039 Eigenvalues --- 0.25138 0.25277 0.25791 0.26042 0.27503 Eigenvalues --- 0.27790 0.29437 0.29772 0.30338 0.31228 Eigenvalues --- 0.32565 0.33590 0.34452 0.34508 0.34546 Eigenvalues --- 0.34677 0.34786 0.34835 0.35280 0.35339 Eigenvalues --- 0.35419 0.35477 0.35492 0.35498 0.35516 Eigenvalues --- 0.35682 0.35889 0.35974 0.36513 0.36836 Eigenvalues --- 0.40245 0.40382 0.41014 0.41853 0.42440 Eigenvalues --- 0.42996 0.44465 0.45510 0.46001 0.46735 Eigenvalues --- 0.46893 0.46967 0.47563 0.47765 0.48106 Eigenvalues --- 0.48307 0.48555 0.49254 0.51393 0.52288 Eigenvalues --- 0.52791 0.54024 0.54694 0.56594 0.59591 Eigenvalues --- 0.62887 0.68262 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.73089907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83125126D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 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0.00000 3.13985 D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.252078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694763 2 9 0 -1.996083 10.814590 2.800341 3 9 0 2.385684 9.362138 -0.037212 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112108 11.203155 5.091038 6 7 0 2.121025 10.930789 5.943335 7 7 0 2.693650 12.620111 4.554218 8 7 0 -0.489477 7.380927 6.490348 9 7 0 3.765173 4.212898 11.971177 10 6 0 3.042569 11.805259 5.581958 11 6 0 1.470598 12.207286 4.271786 12 6 0 -0.110447 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365403 7.118356 3.455840 16 6 0 -1.475686 7.893881 5.808069 17 6 0 -2.183914 7.277338 8.050173 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980334 4.693045 11.260707 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115273 6.360997 10.059326 22 6 0 0.815516 5.787437 10.908888 23 6 0 2.015226 5.282797 10.387686 24 6 0 2.268782 5.360762 9.012035 25 6 0 1.328237 5.933680 8.171148 26 6 0 0.068231 9.646935 2.734247 27 6 0 1.184638 9.290390 1.977406 28 6 0 1.298775 9.721236 0.664972 29 6 0 0.334490 10.506839 0.054049 30 6 0 -0.784003 10.869555 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999149 11.859993 6.084380 33 1 0 0.817720 12.603257 3.506361 34 1 0 0.899807 7.981503 5.328986 35 1 0 -2.211589 8.976503 4.141967 36 1 0 -2.733923 7.069904 8.956929 37 1 0 -1.029148 6.767863 10.479560 38 1 0 0.623848 5.735047 11.975153 39 1 0 3.197255 4.970141 8.609481 40 1 0 1.519168 5.987822 7.105232 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457846 10.824867 -0.975035 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941242 11.084629 4.838259 45 1 0 -0.252086 10.109406 6.148107 46 1 0 -0.484084 6.498931 3.637844 47 1 0 -2.259482 6.516000 3.635498 48 1 0 -1.365070 7.426615 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440876 3.880609 5.595560 2.843478 0.000000 6 N 5.929239 5.180974 6.188510 3.081973 1.348521 7 N 7.626363 5.322555 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683794 13.138458 9.005814 10.160648 10 C 7.209979 5.840106 6.162419 4.059592 2.080916 11 C 6.591065 4.015300 5.244017 3.806217 1.344607 12 C 4.083908 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712601 3.806518 5.595232 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973994 5.918808 18 C 2.540691 6.346388 8.771075 4.069493 5.336439 19 C 8.183347 11.567879 12.239159 7.971785 9.161693 20 C 3.979761 7.629690 9.468515 4.746037 6.046890 21 C 4.695408 8.721513 10.825973 6.070210 7.045342 22 C 6.069392 9.946149 11.621575 6.956288 7.953952 23 C 6.759370 10.210737 11.200749 6.758591 7.995046 24 C 6.292596 9.301530 9.895128 5.600536 7.130616 25 C 4.977808 7.982477 8.958219 4.462507 6.107467 26 C 5.260603 2.372589 3.623905 2.357199 3.010974 27 C 6.418347 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795734 4.706055 31 C 5.601522 1.352775 4.066060 3.684372 3.676234 32 H 7.996722 6.915243 6.805618 4.783538 3.123007 33 H 6.773475 3.408120 5.051759 4.296240 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599966 6.037767 6.842575 37 H 4.419286 8.733920 11.357545 6.574296 7.300203 38 H 6.766169 10.809393 12.671100 7.978619 8.805093 39 H 7.118208 9.740352 9.732091 5.787320 7.455049 40 H 4.921866 7.361166 7.946783 3.611259 5.605567 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147538 2.310567 6.148628 3.359227 2.072243 45 H 3.493719 3.840097 6.765679 2.719870 2.043210 46 H 4.204664 4.648920 5.471705 2.621515 5.175841 47 H 3.462410 4.386883 6.570150 3.939622 5.954464 48 H 4.608778 3.468558 4.877591 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174321 11.262356 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949282 0.000000 11 C 2.201495 1.321381 5.661948 11.333841 2.085491 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294093 4.408520 2.965740 10.002562 4.286391 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733887 6.924713 3.169295 10.357387 6.776257 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026522 8.034772 2.305407 7.756076 7.342362 18 C 5.239040 7.363631 1.377528 6.858528 6.544697 19 C 8.241498 10.387374 6.482331 1.162447 9.101408 20 C 5.627295 7.864366 2.461130 5.389823 6.850489 21 C 6.544112 8.796178 3.730669 4.829841 7.723909 22 C 7.267402 9.518122 4.875009 3.508292 8.339672 23 C 7.187716 9.398180 5.085758 2.591224 8.166576 24 C 6.361128 8.529407 4.248290 3.509031 7.341370 25 C 5.528359 7.723657 2.867698 4.831146 6.642159 26 C 4.020011 4.364046 4.422004 11.336534 4.649141 27 C 4.392758 4.472597 5.178354 11.502849 4.771716 28 C 5.477247 5.047315 6.527625 12.816208 5.617893 29 C 6.168884 5.503006 7.202513 13.906877 6.291055 30 C 5.910135 5.410792 6.683837 13.779428 6.198054 31 C 4.904450 4.860913 5.358900 12.560479 5.426609 32 H 2.100159 2.150233 6.354101 9.653351 1.081882 33 H 3.230262 2.148814 6.155133 12.277569 3.145609 34 H 3.250705 5.033370 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896281 8.924528 3.349372 7.712744 8.196455 37 H 6.915987 9.122374 4.071966 5.633674 8.120391 38 H 8.100623 10.332399 5.833653 3.490684 9.141697 39 H 6.617849 8.672993 4.888211 3.492413 7.477209 40 H 5.113234 7.202384 2.520611 5.645557 6.203522 41 H 4.183808 4.542654 4.921152 10.694484 4.576745 42 H 7.116265 6.228512 8.275874 14.908419 7.115906 43 H 6.706916 6.081056 7.445289 14.692670 6.967113 44 H 3.259193 3.956112 4.080551 10.965836 4.116205 45 H 2.519575 4.185867 2.760087 9.209524 3.748492 46 H 5.634115 6.957484 2.985754 9.629464 6.661380 47 H 6.633650 7.914400 3.468600 10.539654 7.738004 48 H 6.077368 6.932108 4.175957 11.318648 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206668 4.782641 4.811807 3.912257 4.669382 18 C 6.668397 4.379646 4.264188 3.667534 4.343078 19 C 10.372470 8.959370 8.919460 8.913839 9.256539 20 C 7.384578 5.359473 5.276393 4.929843 5.474044 21 C 8.377929 6.405247 6.523184 6.142307 6.763316 22 C 9.257144 7.483791 7.588843 7.339877 7.878812 23 C 9.254697 7.671060 7.620575 7.537463 7.927700 24 C 8.365522 6.824799 6.588383 6.593491 6.867878 25 C 7.388059 5.626424 5.333155 5.231906 5.558172 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661449 28 C 4.383957 4.722564 3.806927 4.766822 4.654221 29 C 4.687384 5.081692 4.350804 5.121835 5.093490 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903619 34 H 4.393258 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125347 5.740511 5.871097 4.948550 5.668966 37 H 8.623950 6.561563 6.817041 6.309174 7.040494 38 H 10.096967 8.346831 8.551721 8.271204 8.857165 39 H 8.612387 7.280039 6.928660 7.069276 7.210596 40 H 6.834655 5.136205 4.614395 4.607194 4.787162 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172695 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523083 7.898119 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539433 30 C 5.869056 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943258 7.057145 8.899297 7.152641 33 H 5.721520 7.617181 7.213851 11.286196 8.078242 34 H 2.424905 4.172534 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183247 5.881578 4.632049 2.674478 3.407269 40 H 3.779530 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377430 5.133819 5.001933 9.873142 6.122231 45 H 2.553698 3.920514 3.531721 8.119371 4.475497 46 H 2.763881 4.792075 4.182826 8.565714 5.078429 47 H 2.689416 4.480480 4.393014 9.429881 5.578911 48 H 3.434331 5.703757 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070772 9.022839 7.913554 6.703414 27 C 8.694166 9.600953 9.353261 8.130397 7.046315 28 C 10.076935 10.983903 10.711873 9.467212 8.407682 29 C 10.839551 11.846167 11.700408 10.510429 9.369558 30 C 10.323204 11.429811 11.446944 10.351632 9.121695 31 C 8.969757 10.100239 10.178811 9.135878 7.874107 32 H 7.935214 8.383754 8.106411 7.335212 6.827119 33 H 9.098221 10.062445 10.118092 9.212587 8.155005 34 H 5.102209 5.996360 5.841029 4.723053 3.529166 35 H 6.800775 8.069989 8.397526 7.540880 6.166314 36 H 2.928336 4.248927 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245262 9.037397 8.658448 7.383517 6.400755 42 H 11.916867 12.912446 12.737795 11.527251 10.408359 43 H 11.054530 12.213338 12.313456 11.264021 10.001452 44 H 7.089038 8.246149 8.555589 7.777359 6.541479 45 H 5.419125 6.517992 6.812554 6.091509 4.901714 46 H 6.433543 7.420463 7.299720 6.144562 4.914760 47 H 6.774011 7.930234 8.086159 7.123686 5.812309 48 H 7.826134 8.928376 8.927830 7.816192 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421549 7.185099 7.198469 33 H 3.146066 3.667072 4.075653 4.067792 3.593456 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335656 9.140602 10.510365 11.159334 10.518540 38 H 10.050170 10.625907 12.011055 12.843927 12.381464 39 H 8.135205 8.166982 9.449463 10.585172 10.568414 40 H 5.882163 6.108475 7.447409 8.458379 8.302539 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732843 5.438472 5.221474 47 H 4.004155 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923986 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968833 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850470 8.748185 8.540541 5.215072 5.204980 37 H 9.141716 8.398284 9.278375 5.632247 6.814788 38 H 11.035851 9.143787 10.905518 7.020987 8.938990 39 H 9.430110 7.381682 9.485171 5.010810 8.078689 40 H 7.114331 6.455605 7.563589 2.741063 5.624207 41 H 3.368866 5.263973 4.229931 3.170420 4.520192 42 H 3.389600 7.965404 4.834779 6.929699 6.060201 43 H 2.135722 7.988058 4.097726 6.552744 4.572316 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598001 3.787162 2.554562 3.024519 46 H 4.246287 7.404452 6.242978 2.640670 3.062152 47 H 4.424731 8.586370 6.822063 3.872558 2.512545 48 H 3.062973 7.870789 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802569 10.084117 7.318156 5.417777 42 H 11.087427 12.242475 13.915502 11.560499 9.477032 43 H 9.722762 11.166649 13.133749 11.533045 9.224056 44 H 6.024547 7.103976 9.055540 8.290732 6.096739 45 H 4.825719 5.525506 7.338716 6.660958 4.587035 46 H 5.803487 6.868661 8.445222 6.372334 4.036959 47 H 5.371177 6.958329 8.858518 7.543618 5.157153 48 H 6.700476 8.105885 9.917545 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562660 7.194098 6.082349 1.772483 0.000000 46 H 3.490579 6.393716 6.056793 4.762207 4.403496 47 H 4.891594 6.870751 5.982616 4.904769 4.822386 48 H 3.550469 5.129571 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694560244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000028 0.000006 -0.000010 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2605 2513. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000000430 0.000000235 2 9 0.000000341 0.000000978 0.000000603 3 9 -0.000000210 0.000000554 -0.000000016 4 8 -0.000000033 -0.000000053 -0.000000066 5 7 0.000000346 -0.000000209 0.000000529 6 7 0.000000595 -0.000000424 0.000000306 7 7 0.000000997 -0.000000402 0.000000714 8 7 -0.000000108 -0.000000093 -0.000000319 9 7 -0.000000479 -0.000001926 -0.000001085 10 6 0.000000726 -0.000000493 0.000000278 11 6 0.000000777 -0.000000077 0.000000575 12 6 0.000000405 0.000000176 0.000000346 13 6 0.000000027 0.000000390 0.000000140 14 6 -0.000000151 0.000000459 0.000000087 15 6 -0.000000457 0.000000808 -0.000000110 16 6 -0.000000145 0.000000450 0.000000078 17 6 -0.000000195 0.000000079 -0.000000059 18 6 -0.000000167 -0.000000060 -0.000000086 19 6 -0.000000328 -0.000001676 -0.000000844 20 6 -0.000000189 -0.000000575 -0.000000400 21 6 -0.000000159 -0.000000726 -0.000000357 22 6 -0.000000252 -0.000001115 -0.000000519 23 6 -0.000000300 -0.000001300 -0.000000695 24 6 -0.000000386 -0.000001050 -0.000000763 25 6 -0.000000409 -0.000000681 -0.000000599 26 6 0.000000010 0.000000566 0.000000201 27 6 -0.000000070 0.000000436 0.000000070 28 6 -0.000000155 0.000000704 0.000000142 29 6 0.000000053 0.000000984 0.000000364 30 6 0.000000169 0.000001090 0.000000543 31 6 0.000000099 0.000000902 0.000000439 32 1 0.000000724 -0.000000923 0.000000317 33 1 0.000000701 0.000000289 0.000000661 34 1 -0.000000104 -0.000000143 -0.000000083 35 1 0.000000007 0.000000809 0.000000266 36 1 -0.000000064 0.000000007 -0.000000056 37 1 0.000000002 -0.000000654 -0.000000217 38 1 -0.000000126 -0.000001273 -0.000000527 39 1 -0.000000517 -0.000001196 -0.000000878 40 1 -0.000000410 -0.000000545 -0.000000563 41 1 -0.000000207 0.000000208 -0.000000089 42 1 0.000000013 0.000001158 0.000000415 43 1 0.000000258 0.000001354 0.000000685 44 1 0.000000504 0.000000412 0.000000579 45 1 0.000000400 -0.000000004 0.000000334 46 1 -0.000000565 0.000000515 -0.000000307 47 1 -0.000000561 0.000000911 -0.000000175 48 1 -0.000000466 0.000000930 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000041 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= -2.00D-11 DEPred=-1.25D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00300 0.00324 0.00411 0.00715 Eigenvalues --- 0.00822 0.00955 0.01103 0.01377 0.01633 Eigenvalues --- 0.01807 0.01912 0.02050 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02196 0.02211 0.02218 0.02229 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02294 0.02421 Eigenvalues --- 0.02481 0.02500 0.03238 0.04622 0.04690 Eigenvalues --- 0.04914 0.05098 0.05478 0.05555 0.05597 Eigenvalues --- 0.05693 0.05961 0.06711 0.06854 0.07314 Eigenvalues --- 0.07447 0.08560 0.08582 0.09784 0.12725 Eigenvalues --- 0.15071 0.15555 0.15760 0.15877 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16020 0.16061 0.16175 0.16856 0.18365 Eigenvalues --- 0.18949 0.19426 0.20686 0.22006 0.22153 Eigenvalues --- 0.22404 0.22930 0.23253 0.23444 0.23955 Eigenvalues --- 0.24442 0.24671 0.24883 0.24935 0.25042 Eigenvalues --- 0.25138 0.25284 0.25793 0.26017 0.27540 Eigenvalues --- 0.27799 0.29449 0.29777 0.30349 0.31231 Eigenvalues --- 0.32595 0.33598 0.34447 0.34508 0.34543 Eigenvalues --- 0.34670 0.34778 0.34829 0.35299 0.35341 Eigenvalues --- 0.35419 0.35477 0.35494 0.35496 0.35523 Eigenvalues --- 0.35683 0.35900 0.35974 0.36517 0.36830 Eigenvalues --- 0.40243 0.40373 0.41030 0.41861 0.42438 Eigenvalues --- 0.42998 0.44471 0.45512 0.45953 0.46736 Eigenvalues --- 0.46875 0.46965 0.47565 0.47763 0.48108 Eigenvalues --- 0.48341 0.48592 0.49206 0.51329 0.52279 Eigenvalues --- 0.52805 0.54024 0.54676 0.56602 0.59579 Eigenvalues --- 0.62939 0.68243 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.91002703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81264511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.088355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976218 6.694766 2 9 0 -1.996083 10.814595 2.800342 3 9 0 2.385673 9.362123 -0.037217 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112115 11.203154 5.091038 6 7 0 2.121021 10.930789 5.943348 7 7 0 2.693676 12.620087 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765181 4.212908 11.971174 10 6 0 3.042577 11.805246 5.581969 11 6 0 1.470623 12.207269 4.271775 12 6 0 -0.110445 10.433806 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365411 7.118363 3.455845 16 6 0 -1.475689 7.893889 5.808074 17 6 0 -2.183918 7.277335 8.050173 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980340 4.693053 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360960 10.059321 22 6 0 0.815500 5.787401 10.908882 23 6 0 2.015230 5.282803 10.387685 24 6 0 2.268802 5.360807 9.012039 25 6 0 1.328254 5.933723 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290384 1.977404 28 6 0 1.298767 9.721226 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999153 11.859978 6.084399 33 1 0 0.817756 12.603235 3.506338 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733928 7.069898 8.956928 37 1 0 -1.029182 6.767791 10.479554 38 1 0 0.623818 5.734980 11.975144 39 1 0 3.197290 4.970218 8.609488 40 1 0 1.519199 5.987894 7.105241 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457837 10.824857 -0.975040 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941235 11.084640 4.838252 45 1 0 -0.252089 10.109416 6.148105 46 1 0 -0.484092 6.498937 3.637846 47 1 0 -2.259490 6.516008 3.635505 48 1 0 -1.365080 7.426621 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880614 5.595565 2.843474 0.000000 6 N 5.929238 5.180979 6.188531 3.081977 1.348521 7 N 7.626373 5.322566 5.638300 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138452 9.005811 10.160639 10 C 7.209981 5.840115 6.162436 4.059587 2.080917 11 C 6.591078 4.015309 5.244004 3.806201 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595228 2.956776 5.049505 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971782 9.161684 20 C 3.979761 7.629692 9.468513 4.746036 6.046889 21 C 4.695408 8.721527 10.825983 6.070222 7.045368 22 C 6.069392 9.946161 11.621583 6.956297 7.953972 23 C 6.759370 10.210737 11.200745 6.758589 7.995039 24 C 6.292598 9.301519 9.895112 5.600521 7.130582 25 C 4.977809 7.982465 8.958203 4.462490 6.107432 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996720 6.915252 6.805643 4.783535 3.123007 33 H 6.773495 3.408131 5.051728 4.296219 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355215 4.111652 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419285 8.733947 11.357565 6.574318 7.300253 38 H 6.766168 10.809411 12.671114 7.978634 8.805128 39 H 7.118209 9.740331 9.732064 5.787293 7.454994 40 H 4.921869 7.361142 7.946755 3.611222 5.605503 41 H 6.555467 4.510836 2.588858 2.248958 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147556 2.310565 6.148625 3.359228 2.072243 45 H 3.493727 3.840092 6.765682 2.719872 2.043209 46 H 4.204659 4.648918 5.471698 2.621515 5.175837 47 H 3.462401 4.386882 6.570145 3.939622 5.954463 48 H 4.608774 3.468555 4.877587 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174305 11.262330 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949257 0.000000 11 C 2.201494 1.321381 5.661942 11.333824 2.085490 12 C 2.431346 3.599748 3.369475 10.035818 3.469843 13 C 3.294097 4.408516 2.965740 10.002560 4.286391 14 C 4.605999 5.890922 2.475703 10.044541 5.723480 15 C 5.733889 6.924707 3.169295 10.357387 6.776255 16 C 4.709287 6.425941 1.304314 8.888202 5.980348 17 C 6.026520 8.034778 2.305407 7.756078 7.342362 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241484 10.387351 6.482331 1.162447 9.101385 20 C 5.627286 7.864357 2.461130 5.389824 6.850476 21 C 6.544132 8.796202 3.730672 4.829841 7.723929 22 C 7.267418 9.518138 4.875011 3.508292 8.339685 23 C 7.187703 9.398160 5.085758 2.591224 8.166555 24 C 6.361086 8.529354 4.248287 3.509031 7.341315 25 C 5.528315 7.723606 2.867694 4.831147 6.642105 26 C 4.020023 4.364046 4.422004 11.336532 4.649149 27 C 4.392775 4.472593 5.178353 11.502845 4.771727 28 C 5.477266 5.047316 6.527624 12.816203 5.617910 29 C 6.168902 5.503014 7.202512 13.906874 6.291072 30 C 5.910149 5.410803 6.683837 13.779426 6.198070 31 C 4.904460 4.860921 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354088 9.653318 1.081882 33 H 3.230262 2.148815 6.155129 12.277555 3.145609 34 H 3.250703 5.033355 1.907763 8.156676 4.390495 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924538 3.349373 7.712748 8.196456 37 H 6.916032 9.122428 4.071973 5.633674 8.120438 38 H 8.100655 10.332435 5.833657 3.490685 9.141730 39 H 6.617784 8.672910 4.888206 3.492413 7.477126 40 H 5.113159 7.202299 2.520603 5.645557 6.203437 41 H 4.183824 4.542644 4.921151 10.694479 4.576753 42 H 7.116284 6.228521 8.275873 14.908415 7.115926 43 H 6.706929 6.081071 7.445289 14.692668 6.967130 44 H 3.259191 3.956116 4.080557 10.965840 4.116206 45 H 2.519570 4.185868 2.760090 9.209528 3.748490 46 H 5.634116 6.957472 2.985755 9.629465 6.661375 47 H 6.633650 7.914395 3.468600 10.539654 7.738002 48 H 6.077374 6.932103 4.175958 11.318649 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372455 8.959371 8.919459 8.913838 9.256539 20 C 7.384575 5.359479 5.276394 4.929843 5.474043 21 C 8.377957 6.405274 6.523198 6.142311 6.763310 22 C 9.257165 7.483814 7.588855 7.339880 7.878807 23 C 9.254685 7.671063 7.620575 7.537463 7.927700 24 C 8.365480 6.824781 6.588370 6.593487 6.867882 25 C 7.388018 5.626404 5.333140 5.231901 5.558177 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661445 28 C 4.383948 4.722565 3.806927 4.766820 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420318 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856224 3.584155 4.860729 5.903608 34 H 4.393244 2.660801 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668960 37 H 8.624006 6.561610 6.817067 6.309183 7.040486 38 H 10.097005 8.346864 8.551738 8.271209 8.857158 39 H 8.612319 7.280006 6.928637 7.069269 7.210603 40 H 6.834583 5.136162 4.614365 4.607185 4.787174 41 H 4.015233 3.823540 2.724450 3.859962 3.813350 42 H 5.519589 6.129675 5.434664 6.172694 6.057645 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573662 8.983878 8.545985 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527719 6.852623 6.606899 11.480716 7.760638 32 H 6.766100 7.943253 7.057133 8.899266 7.152624 33 H 5.721522 7.617198 7.213856 11.286184 8.078243 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863059 5.066324 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622581 13.916734 10.609859 43 H 6.514816 8.776122 8.661960 13.615659 9.866204 44 H 3.377438 5.133836 5.001945 9.873147 6.122241 45 H 2.553699 3.920525 3.531730 8.119376 4.475505 46 H 2.763881 4.792071 4.182824 8.565715 5.078428 47 H 2.689415 4.480472 4.393010 9.429880 5.578908 48 H 3.434330 5.703753 5.399354 10.233997 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070783 9.022838 7.913540 6.703400 27 C 8.694177 9.600962 9.353258 8.130382 7.046299 28 C 10.076945 10.983912 10.711870 9.467198 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446943 10.351619 9.121682 31 C 8.969770 10.100250 10.178811 9.135866 7.874093 32 H 7.935229 8.383763 8.106384 7.335150 6.827060 33 H 9.098251 10.062468 10.118084 9.212549 8.154968 34 H 5.102220 5.996368 5.841027 4.723039 3.529149 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248925 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658445 7.383501 6.400739 42 H 11.916878 12.912455 12.737792 11.527237 10.408345 43 H 11.054544 12.213350 12.313456 11.264009 10.001440 44 H 7.089069 8.246176 8.555595 7.777346 6.541464 45 H 5.419156 6.518019 6.812560 6.091495 4.901696 46 H 6.433537 7.420457 7.299720 6.144568 4.914767 47 H 6.773998 7.930224 8.086159 7.123696 5.812320 48 H 7.826131 8.928373 8.927831 7.816196 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421571 7.185122 7.198488 33 H 3.146050 3.667045 4.075626 4.067774 3.593449 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335680 9.140624 10.510387 11.159357 10.518564 38 H 10.050187 10.625922 12.011070 12.843944 12.381482 39 H 8.135182 8.166956 9.449438 10.585148 10.568391 40 H 5.882134 6.108445 7.447381 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004152 4.723181 5.635486 5.956696 5.402649 48 H 2.662882 3.187413 3.923982 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021866 4.968817 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748181 8.540563 5.215073 5.204980 37 H 9.141741 8.398328 9.278433 5.632266 6.814799 38 H 11.035869 9.143816 10.905559 7.021000 8.938997 39 H 9.430088 7.381589 9.485108 5.010787 8.078681 40 H 7.114305 6.455514 7.563522 2.741026 5.624198 41 H 3.368866 5.263987 4.229901 3.170420 4.520191 42 H 3.389600 7.965430 4.834761 6.929700 6.060201 43 H 2.135722 7.988078 4.097728 6.552745 4.572316 44 H 2.805729 5.153782 2.678465 3.641384 2.557893 45 H 4.104093 4.597998 3.787167 2.554565 3.024515 46 H 4.246284 7.404449 6.242960 2.640672 3.062152 47 H 4.424729 8.586367 6.822057 3.872559 2.512545 48 H 3.062969 7.870794 5.724473 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305605 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318128 5.417745 42 H 11.087429 12.242497 13.915519 11.560474 9.477006 43 H 9.722765 11.166674 13.133768 11.533023 9.224032 44 H 6.024566 7.104027 9.055577 8.290703 6.096704 45 H 4.825732 5.525557 7.338753 6.660929 4.586994 46 H 5.803481 6.868651 8.445213 6.372345 4.036975 47 H 5.371167 6.958309 8.858501 7.543634 5.157176 48 H 6.700470 8.105881 9.917540 8.081712 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403496 47 H 4.891591 6.870747 5.982614 4.904773 4.822385 48 H 3.550467 5.129567 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696252566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000025 -0.000005 0.000009 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3592 1032. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000524 0.000000099 2 9 0.000000269 0.000001005 0.000000588 3 9 -0.000000242 0.000000576 0.000000001 4 8 -0.000000099 0.000000071 -0.000000200 5 7 0.000000653 0.000000037 0.000000252 6 7 0.000000632 -0.000000541 0.000000473 7 7 0.000000611 -0.000000361 0.000000453 8 7 -0.000000245 0.000000066 -0.000000016 9 7 -0.000000486 -0.000001923 -0.000001089 10 6 0.000000722 -0.000000714 0.000000428 11 6 0.000000707 0.000000093 0.000000643 12 6 0.000000383 0.000000053 0.000000368 13 6 0.000000076 0.000000342 0.000000157 14 6 -0.000000098 0.000000591 0.000000100 15 6 -0.000000457 0.000000692 -0.000000127 16 6 -0.000000070 0.000000248 -0.000000048 17 6 0.000000042 0.000000111 -0.000000079 18 6 -0.000000115 -0.000000322 -0.000000135 19 6 -0.000000148 -0.000001805 -0.000000677 20 6 -0.000000230 -0.000000514 -0.000000349 21 6 -0.000000122 -0.000000735 -0.000000513 22 6 -0.000000261 -0.000001036 -0.000000509 23 6 -0.000000484 -0.000001187 -0.000000815 24 6 -0.000000451 -0.000001072 -0.000000915 25 6 -0.000000400 -0.000000707 -0.000000494 26 6 0.000000069 0.000000545 0.000000257 27 6 -0.000000086 0.000000462 0.000000061 28 6 -0.000000107 0.000000660 0.000000181 29 6 0.000000023 0.000001002 0.000000362 30 6 0.000000172 0.000001103 0.000000485 31 6 0.000000171 0.000000901 0.000000447 32 1 0.000000807 -0.000000912 0.000000351 33 1 0.000000774 0.000000227 0.000000783 34 1 -0.000000185 -0.000000096 -0.000000079 35 1 -0.000000005 0.000000807 0.000000283 36 1 -0.000000028 0.000000037 -0.000000017 37 1 0.000000016 -0.000000599 -0.000000211 38 1 -0.000000078 -0.000001255 -0.000000502 39 1 -0.000000525 -0.000001245 -0.000000845 40 1 -0.000000443 -0.000000598 -0.000000541 41 1 -0.000000192 0.000000208 -0.000000095 42 1 0.000000016 0.000001156 0.000000422 43 1 0.000000257 0.000001351 0.000000694 44 1 0.000000525 0.000000385 0.000000544 45 1 0.000000399 0.000000019 0.000000374 46 1 -0.000000589 0.000000520 -0.000000316 47 1 -0.000000591 0.000000889 -0.000000177 48 1 -0.000000472 0.000000940 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000056 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= 1.05D-11 DEPred=-1.09D-11 R=-9.61D-01 Trust test=-9.61D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00289 0.00324 0.00408 0.00701 Eigenvalues --- 0.00819 0.00961 0.01116 0.01376 0.01634 Eigenvalues --- 0.01806 0.01914 0.02051 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02183 0.02187 0.02193 Eigenvalues --- 0.02197 0.02210 0.02218 0.02230 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02294 0.02425 Eigenvalues --- 0.02480 0.02501 0.03242 0.04623 0.04690 Eigenvalues --- 0.04969 0.05115 0.05478 0.05553 0.05595 Eigenvalues --- 0.05756 0.05970 0.06713 0.06859 0.07327 Eigenvalues --- 0.07439 0.08558 0.08585 0.09801 0.12715 Eigenvalues --- 0.15031 0.15550 0.15769 0.15898 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16020 0.16062 0.16171 0.16841 0.18446 Eigenvalues --- 0.18978 0.19420 0.20676 0.22012 0.22220 Eigenvalues --- 0.22478 0.22928 0.23258 0.23459 0.23950 Eigenvalues --- 0.24445 0.24670 0.24881 0.24933 0.25039 Eigenvalues --- 0.25126 0.25287 0.25792 0.26064 0.27497 Eigenvalues --- 0.27786 0.29445 0.29768 0.30332 0.31221 Eigenvalues --- 0.32588 0.33589 0.34452 0.34508 0.34544 Eigenvalues --- 0.34681 0.34786 0.34830 0.35309 0.35342 Eigenvalues --- 0.35419 0.35479 0.35492 0.35496 0.35524 Eigenvalues --- 0.35683 0.35895 0.35974 0.36518 0.36842 Eigenvalues --- 0.40244 0.40378 0.41111 0.41871 0.42437 Eigenvalues --- 0.42995 0.44482 0.45514 0.45930 0.46722 Eigenvalues --- 0.46885 0.46965 0.47567 0.47763 0.48108 Eigenvalues --- 0.48345 0.48569 0.49261 0.51371 0.52295 Eigenvalues --- 0.52761 0.54022 0.54674 0.56579 0.59585 Eigenvalues --- 0.62874 0.68261 1.26459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.10798559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83166909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 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-1.07770 D48 -0.01221 -0.00000 0.00000 -0.00000 -0.00000 -0.01222 D49 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.11173 -0.00000 0.00000 -0.00000 -0.00000 -2.11173 D53 1.04535 -0.00000 0.00000 -0.00000 -0.00000 1.04535 D54 1.00706 -0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10212 D56 -1.09028 -0.00000 0.00000 0.00000 0.00000 -1.09028 D57 -1.13064 0.00000 0.00000 0.00000 0.00000 -1.13063 D58 0.96442 0.00000 0.00000 0.00000 0.00000 0.96442 D59 3.05521 0.00000 0.00000 0.00000 0.00000 3.05521 D60 3.08671 -0.00000 0.00000 0.00000 0.00000 3.08671 D61 -1.10142 0.00000 0.00000 0.00000 0.00000 -1.10142 D62 0.98937 -0.00000 0.00000 0.00000 0.00000 0.98937 D63 2.36311 -0.00000 0.00000 -0.00001 -0.00001 2.36310 D64 -0.80578 -0.00000 0.00000 -0.00001 -0.00001 -0.80578 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77118 D66 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0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.499186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976220 6.694762 2 9 0 -1.996083 10.814587 2.800341 3 9 0 2.385690 9.362145 -0.037209 4 8 0 1.081148 8.426676 4.478196 5 7 0 1.112104 11.203157 5.091037 6 7 0 2.121026 10.930790 5.943329 7 7 0 2.693636 12.620125 4.554221 8 7 0 -0.489476 7.380923 6.490346 9 7 0 3.765169 4.212890 11.971178 10 6 0 3.042564 11.805268 5.581954 11 6 0 1.470585 12.207296 4.271791 12 6 0 -0.110448 10.433796 5.115699 13 6 0 -0.055376 9.193663 4.183585 14 6 0 -1.352714 8.342367 4.378582 15 6 0 -1.365398 7.118352 3.455838 16 6 0 -1.475684 7.893878 5.808068 17 6 0 -2.183912 7.277340 8.050173 18 6 0 -0.864556 7.032006 7.769078 19 6 0 2.980331 4.693039 11.260707 20 6 0 0.123026 6.437687 8.679481 21 6 0 -0.115262 6.361018 10.059328 22 6 0 0.815525 5.787457 10.908891 23 6 0 2.015224 5.282792 10.387686 24 6 0 2.268771 5.360735 9.012032 25 6 0 1.328226 5.933656 8.171144 26 6 0 0.068233 9.646935 2.734248 27 6 0 1.184642 9.290392 1.977408 28 6 0 1.298779 9.721240 0.664974 29 6 0 0.334494 10.506843 0.054051 30 6 0 -0.784001 10.869555 0.796807 31 6 0 -0.896210 10.438665 2.108270 32 1 0 3.999146 11.860004 6.084372 33 1 0 0.817701 12.603268 3.506372 34 1 0 0.899809 7.981501 5.328985 35 1 0 -2.211587 8.976498 4.141964 36 1 0 -2.733920 7.069909 8.956930 37 1 0 -1.029129 6.767904 10.479564 38 1 0 0.623865 5.735084 11.975159 39 1 0 3.197234 4.970096 8.609476 40 1 0 1.519150 5.987781 7.105227 41 1 0 1.957984 8.676799 2.422374 42 1 0 0.457850 10.824872 -0.975033 43 1 0 -1.571147 11.482240 0.371399 44 1 0 -0.941245 11.084623 4.838261 45 1 0 -0.252085 10.109402 6.148108 46 1 0 -0.484079 6.498928 3.637844 47 1 0 -2.259477 6.515996 3.635495 48 1 0 -1.365063 7.426611 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915335 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792266 0.000000 5 N 5.440871 3.880606 5.595557 2.843481 0.000000 6 N 5.929238 5.180971 6.188499 3.081971 1.348521 7 N 7.626358 5.322549 5.638306 4.493430 2.190254 8 N 2.553723 5.260803 7.402756 2.758479 4.374083 9 N 9.342941 12.683796 13.138461 9.005816 10.160656 10 C 7.209977 5.840101 6.162412 4.059596 2.080916 11 C 6.591057 4.015294 5.244023 3.806226 1.344607 12 C 4.083902 3.010233 5.825084 2.419678 1.444700 13 C 4.031216 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874932 2.437359 3.842791 15 C 3.712604 3.806520 5.595234 2.956774 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261703 17 C 1.713114 6.333098 9.520159 4.973993 5.918804 18 C 2.540691 6.346386 8.771075 4.069492 5.336439 19 C 8.183347 11.567880 12.239161 7.971787 9.161700 20 C 3.979761 7.629689 9.468516 4.746037 6.046892 21 C 4.695409 8.721505 10.825968 6.070204 7.045328 22 C 6.069393 9.946143 11.621571 6.956282 7.953942 23 C 6.759369 10.210737 11.200750 6.758592 7.995051 24 C 6.292595 9.301536 9.895136 5.600545 7.130636 25 C 4.977807 7.982484 8.958227 4.462517 6.107488 26 C 5.260601 2.372589 3.623905 2.357199 3.010972 27 C 6.418347 3.621795 2.346560 2.647765 3.654945 28 C 7.588036 4.075698 1.342902 4.032856 4.671291 29 C 7.834916 3.615025 2.350759 4.945468 5.144003 30 C 6.921811 2.342287 3.607605 4.795734 4.706051 31 C 5.601520 1.352775 4.066060 3.684372 3.676230 32 H 7.996722 6.915238 6.805607 4.783539 3.123007 33 H 6.773465 3.408114 5.051775 4.296251 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237400 35 H 2.843253 2.285818 6.224883 3.355214 4.111651 36 H 2.447843 7.243660 10.599967 6.037766 6.842570 37 H 4.419287 8.733906 11.357534 6.574284 7.300176 38 H 6.766169 10.809383 12.671092 7.978610 8.805074 39 H 7.118206 9.740363 9.732105 5.787334 7.455081 40 H 4.921864 7.361179 7.946799 3.611280 5.605604 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989787 6.112966 43 H 7.363308 2.554621 4.507585 5.765148 5.436240 44 H 4.147528 2.310567 6.148629 3.359227 2.072242 45 H 3.493715 3.840099 6.765678 2.719868 2.043211 46 H 4.204667 4.648922 5.471709 2.621515 5.175843 47 H 3.462415 4.386883 6.570152 3.939622 5.954464 48 H 4.608781 3.468560 4.877592 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440215 6.428843 0.000000 9 N 9.174332 11.262373 7.627447 0.000000 10 C 1.320809 1.357195 5.733700 9.949299 0.000000 11 C 2.201495 1.321381 5.661952 11.333852 2.085491 12 C 2.431347 3.599747 3.369473 10.035819 3.469843 13 C 3.294091 4.408524 2.965741 10.002563 4.286391 14 C 4.606000 5.890926 2.475703 10.044542 5.723483 15 C 5.733885 6.924717 3.169293 10.357385 6.776258 16 C 4.709295 6.425946 1.304314 8.888202 5.980357 17 C 6.026523 8.034769 2.305407 7.756075 7.342363 18 C 5.239043 7.363634 1.377528 6.858528 6.544702 19 C 8.241509 10.387389 6.482332 1.162447 9.101424 20 C 5.627300 7.864372 2.461130 5.389824 6.850496 21 C 6.544101 8.796166 3.730667 4.829842 7.723898 22 C 7.267394 9.518114 4.875008 3.508292 8.339665 23 C 7.187725 9.398192 5.085758 2.591224 8.166589 24 C 6.361154 8.529439 4.248291 3.509031 7.341403 25 C 5.528385 7.723687 2.867700 4.831147 6.642190 26 C 4.020005 4.364047 4.422005 11.336536 4.649137 27 C 4.392750 4.472600 5.178355 11.502852 4.771711 28 C 5.477237 5.047316 6.527626 12.816210 5.617887 29 C 6.168875 5.503003 7.202514 13.906879 6.291046 30 C 5.910128 5.410787 6.683838 13.779430 6.198047 31 C 4.904444 4.860909 5.358900 12.560481 5.426603 32 H 2.100159 2.150233 6.354109 9.653372 1.081882 33 H 3.230262 2.148814 6.155136 12.277579 3.145609 34 H 3.250707 5.033379 1.907765 8.156681 4.390511 35 H 5.082884 6.124311 3.320606 10.941214 6.138535 36 H 6.896281 8.924523 3.349372 7.712743 8.196454 37 H 6.915962 9.122344 4.071962 5.633675 8.120364 38 H 8.100607 10.332379 5.833651 3.490685 9.141679 39 H 6.617888 8.673042 4.888213 3.492413 7.477258 40 H 5.113277 7.202433 2.520615 5.645558 6.203572 41 H 4.183800 4.542662 4.921153 10.694487 4.576743 42 H 7.116256 6.228509 8.275874 14.908422 7.115897 43 H 6.706909 6.081049 7.445289 14.692671 6.967105 44 H 3.259194 3.956110 4.080549 10.965836 4.116205 45 H 2.519577 4.185866 2.760087 9.209524 3.748493 46 H 5.634114 6.957491 2.985752 9.629462 6.661383 47 H 6.633650 7.914403 3.468599 10.539652 7.738006 48 H 6.077365 6.932110 4.175955 11.318646 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379101 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882680 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965540 2.519060 1.503228 2.479231 17 C 7.206663 4.782636 4.811805 3.912257 4.669384 18 C 6.668397 4.379643 4.264187 3.667534 4.343079 19 C 10.372480 8.959371 8.919462 8.913839 9.256537 20 C 7.384581 5.359472 5.276392 4.929842 5.474044 21 C 8.377915 6.405233 6.523176 6.142305 6.763318 22 C 9.257134 7.483780 7.588837 7.339875 7.878813 23 C 9.254705 7.671060 7.620575 7.537463 7.927698 24 C 8.365547 6.824810 6.588391 6.593492 6.867873 25 C 7.388084 5.626437 5.333163 5.231908 5.558167 26 C 3.299406 2.514435 1.523585 2.534723 2.994949 27 C 3.722134 3.582388 2.532631 3.619746 3.661450 28 C 4.383961 4.722564 3.806927 4.766822 4.654223 29 C 4.687385 5.081692 4.350804 5.121835 5.093492 30 C 4.352955 4.392765 3.848346 4.420319 4.634651 31 C 3.662048 3.108388 2.562023 3.123648 3.613939 32 H 3.130444 4.456586 5.211671 6.627661 7.626977 33 H 1.081165 2.856222 3.584172 4.860734 5.903624 34 H 4.393266 2.660801 1.921889 2.471306 3.063473 35 H 4.900337 2.736176 2.167519 1.093514 2.153953 36 H 8.125339 5.740505 5.871095 4.948550 5.668969 37 H 8.623921 6.561538 6.817027 6.309170 7.040498 38 H 10.096947 8.346814 8.551711 8.271201 8.857168 39 H 8.612427 7.280059 6.928673 7.069279 7.210589 40 H 6.834697 5.136230 4.614412 4.607197 4.787154 41 H 4.015259 3.823539 2.724450 3.859963 3.813355 42 H 5.519591 6.129675 5.434664 6.172695 6.057652 43 H 4.999089 5.073584 4.697649 5.095491 5.347861 44 H 2.719965 1.091225 2.188401 2.810797 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066965 4.219815 2.782664 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862724 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534365 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203358 4.267317 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157946 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282116 6.756336 27 C 4.868423 7.230353 6.545454 10.513792 7.360893 28 C 6.122770 8.523083 7.898119 11.848206 8.740506 29 C 6.573663 8.983876 8.545985 12.899222 9.539434 30 C 5.869055 8.214321 7.959009 12.720564 9.088492 31 C 4.527719 6.852617 6.606896 11.480718 7.760636 32 H 6.766112 7.943260 7.057152 8.899316 7.152651 33 H 5.721519 7.617173 7.213848 11.286205 8.078244 34 H 2.424905 4.172534 3.157305 7.094215 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215164 6.603753 2.939187 37 H 4.825982 2.737698 2.728290 4.581595 2.162591 38 H 6.863054 5.066328 4.646345 2.673804 3.406756 39 H 6.183248 5.881576 4.632049 2.674478 3.407269 40 H 3.779531 4.033430 2.685732 4.591234 2.151710 41 H 4.885281 7.126423 6.265725 9.748419 6.894351 42 H 7.638045 10.050782 9.622581 13.916739 10.609860 43 H 6.514816 8.776117 8.661957 13.615661 9.866203 44 H 3.377426 5.133810 5.001927 9.873142 6.122227 45 H 2.553698 3.920508 3.531718 8.119370 4.475494 46 H 2.763881 4.792077 4.182826 8.565712 5.078428 47 H 2.689417 4.480484 4.393015 9.429879 5.578911 48 H 3.434331 5.703759 5.399356 10.233994 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030425 9.070767 9.022840 7.913561 6.703422 27 C 8.694160 9.600948 9.353262 8.130405 7.046323 28 C 10.076929 10.983898 10.711874 9.467220 8.407690 29 C 10.839544 11.846162 11.700410 10.510437 9.369565 30 C 10.323197 11.429805 11.446945 10.351639 9.121702 31 C 8.969749 10.100233 10.178812 9.135885 7.874114 32 H 7.935205 8.383749 8.106428 7.335249 6.827154 33 H 9.098205 10.062434 10.118098 9.212610 8.155027 34 H 5.102203 5.996356 5.841030 4.723061 3.529175 35 H 6.800773 8.069987 8.397526 7.540882 6.166316 36 H 2.928340 4.248928 5.272117 5.286891 4.290636 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245257 9.037393 8.658450 7.383526 6.400764 42 H 11.916861 12.912441 12.737796 11.527258 10.408367 43 H 11.054523 12.213333 12.313457 11.264028 10.001459 44 H 7.089022 8.246136 8.555587 7.777368 6.541489 45 H 5.419109 6.517979 6.812553 6.091519 4.901726 46 H 6.433545 7.420464 7.299718 6.144556 4.914753 47 H 6.774017 7.930239 8.086158 7.123679 5.812302 48 H 7.826135 8.928377 8.927829 7.816189 6.534726 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395641 1.384988 32 H 5.618993 5.602811 6.421539 7.185088 7.198459 33 H 3.146074 3.667086 4.075667 4.067801 3.593459 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294854 8.306588 9.594204 10.024417 9.210163 37 H 8.335643 9.140590 10.510353 11.159322 10.518527 38 H 10.050161 10.625898 12.011046 12.843918 12.381455 39 H 8.135219 8.166996 9.449477 10.585186 10.568427 40 H 5.882178 6.108491 7.447425 8.458393 8.302552 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740961 3.990381 4.928778 4.984979 4.050226 45 H 3.459902 4.486614 5.711445 6.135110 5.431131 46 H 3.321368 3.651568 4.732846 5.438476 5.221477 47 H 4.004155 4.723186 5.635492 5.956701 5.402653 48 H 2.662885 3.187417 3.923987 4.232601 3.845223 31 32 33 34 35 31 C 0.000000 32 H 6.464835 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021880 4.968842 0.000000 35 H 2.829145 7.117637 4.768021 3.475604 0.000000 36 H 7.850468 8.748187 8.540531 5.215071 5.204980 37 H 9.141702 8.398258 9.278344 5.632236 6.814783 38 H 11.035841 9.143770 10.905498 7.020980 8.938987 39 H 9.430123 7.381737 9.485208 5.010823 8.078692 40 H 7.114345 6.455658 7.563627 2.741083 5.624211 41 H 3.368866 5.263968 4.229947 3.170420 4.520192 42 H 3.389600 7.965392 4.834787 6.929699 6.060201 43 H 2.135722 7.988049 4.097725 6.552744 4.572315 44 H 2.805733 5.153782 2.678452 3.641382 2.557888 45 H 4.104096 4.598003 3.787160 2.554562 3.024522 46 H 4.246290 7.404454 6.242987 2.640668 3.062152 47 H 4.424731 8.586372 6.822066 3.872558 2.512544 48 H 3.062975 7.870788 5.724492 3.738019 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305631 0.000000 38 H 4.708097 2.456809 0.000000 39 H 6.301470 4.958980 4.305259 0.000000 40 H 4.763235 4.299822 4.957987 2.472735 0.000000 41 H 8.203443 8.802558 10.084109 7.318170 5.417795 42 H 11.087427 12.242462 13.915494 11.560512 9.477046 43 H 9.722760 11.166635 13.133740 11.533057 9.224069 44 H 6.024537 7.103949 9.055520 8.290749 6.096760 45 H 4.825713 5.525479 7.338696 6.660976 4.587059 46 H 5.803489 6.868665 8.445225 6.372325 4.036947 47 H 5.371182 6.958340 8.858526 7.543606 5.157138 48 H 6.700478 8.105888 9.917547 8.081700 5.697176 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984925 4.528546 0.000000 45 H 4.562658 7.194098 6.082349 1.772484 0.000000 46 H 3.490582 6.393720 6.056796 4.762206 4.403496 47 H 4.891596 6.870753 5.982617 4.904767 4.822387 48 H 3.550470 5.129574 4.542707 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693049235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000038 0.000009 -0.000015 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 0.000000399 0.000000294 2 9 0.000000383 0.000000955 0.000000584 3 9 -0.000000184 0.000000545 -0.000000042 4 8 0.000000003 -0.000000051 -0.000000146 5 7 0.000000405 -0.000000224 0.000000607 6 7 0.000000489 -0.000000332 0.000000276 7 7 0.000001118 -0.000000329 0.000000637 8 7 -0.000000095 -0.000000072 -0.000000363 9 7 -0.000000475 -0.000001932 -0.000001086 10 6 0.000000667 -0.000000599 0.000000304 11 6 0.000000649 -0.000000194 0.000000639 12 6 0.000000531 0.000000179 0.000000300 13 6 0.000000045 0.000000513 0.000000126 14 6 -0.000000166 0.000000338 0.000000054 15 6 -0.000000458 0.000000844 -0.000000093 16 6 -0.000000189 0.000000464 0.000000143 17 6 -0.000000218 0.000000133 -0.000000091 18 6 -0.000000184 -0.000000065 -0.000000111 19 6 -0.000000475 -0.000001573 -0.000000973 20 6 -0.000000171 -0.000000572 -0.000000433 21 6 -0.000000126 -0.000000743 -0.000000306 22 6 -0.000000111 -0.000001182 -0.000000575 23 6 -0.000000290 -0.000001313 -0.000000665 24 6 -0.000000411 -0.000001047 -0.000000611 25 6 -0.000000370 -0.000000700 -0.000000585 26 6 0.000000025 0.000000544 0.000000193 27 6 -0.000000068 0.000000425 0.000000088 28 6 -0.000000199 0.000000715 0.000000158 29 6 0.000000088 0.000000978 0.000000338 30 6 0.000000150 0.000001089 0.000000588 31 6 0.000000038 0.000000924 0.000000441 32 1 0.000000751 -0.000000909 0.000000324 33 1 0.000000702 0.000000327 0.000000642 34 1 -0.000000121 -0.000000193 0.000000024 35 1 0.000000006 0.000000822 0.000000267 36 1 -0.000000082 -0.000000006 -0.000000051 37 1 -0.000000024 -0.000000667 -0.000000212 38 1 -0.000000141 -0.000001281 -0.000000558 39 1 -0.000000535 -0.000001173 -0.000000878 40 1 -0.000000398 -0.000000538 -0.000000571 41 1 -0.000000223 0.000000213 -0.000000087 42 1 0.000000010 0.000001158 0.000000411 43 1 0.000000256 0.000001356 0.000000676 44 1 0.000000500 0.000000413 0.000000596 45 1 0.000000400 0.000000005 0.000000309 46 1 -0.000000560 0.000000523 -0.000000308 47 1 -0.000000562 0.000000903 -0.000000182 48 1 -0.000000464 0.000000929 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000063 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -2.68D-11 DEPred=-2.50D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00303 0.00324 0.00411 0.00714 Eigenvalues --- 0.00820 0.00954 0.01100 0.01383 0.01633 Eigenvalues --- 0.01807 0.01913 0.02050 0.02071 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02270 0.02294 0.02421 Eigenvalues --- 0.02480 0.02500 0.03237 0.04621 0.04690 Eigenvalues --- 0.04907 0.05097 0.05480 0.05555 0.05596 Eigenvalues --- 0.05688 0.05964 0.06715 0.06854 0.07315 Eigenvalues --- 0.07447 0.08559 0.08580 0.09783 0.12730 Eigenvalues --- 0.15085 0.15552 0.15760 0.15879 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16021 0.16062 0.16177 0.16866 0.18361 Eigenvalues --- 0.18945 0.19416 0.20670 0.22006 0.22131 Eigenvalues --- 0.22397 0.22929 0.23254 0.23450 0.23956 Eigenvalues --- 0.24433 0.24676 0.24886 0.24930 0.25042 Eigenvalues --- 0.25128 0.25296 0.25795 0.26026 0.27561 Eigenvalues --- 0.27801 0.29456 0.29779 0.30353 0.31227 Eigenvalues --- 0.32601 0.33601 0.34446 0.34508 0.34541 Eigenvalues --- 0.34666 0.34775 0.34826 0.35318 0.35342 Eigenvalues --- 0.35419 0.35479 0.35494 0.35496 0.35533 Eigenvalues --- 0.35683 0.35908 0.35974 0.36513 0.36833 Eigenvalues --- 0.40246 0.40361 0.41068 0.41872 0.42438 Eigenvalues --- 0.42997 0.44468 0.45513 0.45933 0.46737 Eigenvalues --- 0.46874 0.46964 0.47573 0.47767 0.48109 Eigenvalues --- 0.48379 0.48605 0.49199 0.51264 0.52252 Eigenvalues --- 0.52772 0.54018 0.54645 0.56597 0.59582 Eigenvalues --- 0.62947 0.68236 1.26437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.54515028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79725079D-03 Quartic linear search produced a step of -0.22907. Iteration 1 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 -0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 0.00000 2.59100 R30 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 -0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 -0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 -0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 -0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 -0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 -0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A17 1.85902 -0.00000 -0.00000 0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A19 1.91256 0.00000 -0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 -0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 -0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 -0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 -0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 -0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 -0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 -0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 -0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 -0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 -0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 -0.00000 0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 0.00000 2.24907 A45 1.98996 0.00000 -0.00000 0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 -0.00000 0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 -0.00000 0.00000 2.09866 A53 2.07590 -0.00000 -0.00000 0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 -0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 -0.00000 0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 -0.00000 0.00000 2.09354 A62 2.09980 -0.00000 -0.00000 0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 -0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 -0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 -0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 -0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 -0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 -0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 -0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 -0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 -0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 -0.00000 -0.00000 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 -0.00000 0.00000 0.00000 -3.11291 D5 1.27735 0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 -0.00000 -0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 -0.00000 -0.00000 -0.00000 3.11096 D10 -0.00344 0.00000 -0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 -0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00000 0.04395 D14 -1.56237 -0.00000 -0.00000 0.00000 0.00000 -1.56237 D15 2.57521 -0.00000 -0.00000 0.00000 0.00000 2.57521 D16 0.53496 -0.00000 -0.00000 0.00000 0.00000 0.53496 D17 1.53886 -0.00000 -0.00001 0.00000 -0.00000 1.53886 D18 -0.60675 -0.00000 -0.00001 0.00000 -0.00000 -0.60675 D19 -2.64699 -0.00000 -0.00001 0.00000 -0.00000 -2.64700 D20 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 -0.00000 0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 -0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 -0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92599 -0.00000 -0.00000 0.00000 -0.00000 0.92599 D31 3.04231 -0.00000 -0.00000 0.00000 -0.00000 3.04230 D32 -1.12733 -0.00000 -0.00000 0.00000 -0.00000 -1.12733 D33 3.05458 -0.00000 -0.00000 0.00000 -0.00000 3.05458 D34 -1.11229 -0.00000 -0.00000 0.00000 -0.00000 -1.11229 D35 1.00126 -0.00000 -0.00000 0.00000 -0.00000 1.00126 D36 -1.14022 0.00000 -0.00000 0.00000 -0.00000 -1.14022 D37 0.97610 0.00000 -0.00000 0.00000 -0.00000 0.97610 D38 3.08965 -0.00000 -0.00000 0.00000 -0.00000 3.08965 D39 -1.05364 -0.00000 -0.00000 0.00000 -0.00000 -1.05364 D40 1.07467 -0.00000 -0.00000 -0.00000 -0.00000 1.07467 D41 3.13903 0.00000 -0.00000 0.00000 -0.00000 3.13903 D42 3.11896 -0.00000 -0.00000 -0.00000 -0.00000 3.11896 D43 -1.03591 -0.00000 -0.00000 -0.00000 -0.00000 -1.03592 D44 1.02844 0.00000 -0.00000 -0.00000 -0.00000 1.02844 D45 1.01283 -0.00000 -0.00000 -0.00000 -0.00000 1.01283 D46 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D47 -1.07770 0.00000 -0.00000 -0.00000 -0.00000 -1.07770 D48 -0.01222 -0.00000 0.00000 -0.00000 0.00000 -0.01222 D49 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 -0.00000 0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 0.00000 0.00000 -2.11173 D53 1.04535 0.00000 0.00000 -0.00000 0.00000 1.04535 D54 1.00706 0.00000 -0.00000 0.00000 -0.00000 1.00706 D55 3.10212 0.00000 -0.00000 0.00000 -0.00000 3.10212 D56 -1.09028 0.00000 -0.00000 0.00000 -0.00000 -1.09028 D57 -1.13063 -0.00000 -0.00000 0.00000 -0.00000 -1.13063 D58 0.96442 -0.00000 -0.00000 0.00000 -0.00000 0.96442 D59 3.05521 0.00000 -0.00000 0.00000 -0.00000 3.05521 D60 3.08671 -0.00000 -0.00000 -0.00000 -0.00000 3.08671 D61 -1.10142 -0.00000 -0.00000 -0.00000 -0.00000 -1.10142 D62 0.98937 -0.00000 -0.00000 0.00000 -0.00000 0.98937 D63 2.36310 0.00000 0.00000 0.00001 0.00001 2.36311 D64 -0.80578 0.00000 0.00000 0.00001 0.00001 -0.80577 D65 -1.77118 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34313 -0.00000 0.00000 0.00001 0.00001 1.34314 D67 0.30237 0.00000 0.00000 0.00001 0.00001 0.30238 D68 -2.86651 -0.00000 0.00000 0.00001 0.00001 -2.86650 D69 -0.01275 -0.00000 -0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D71 3.10458 -0.00000 0.00000 -0.00000 -0.00000 3.10458 D72 -0.02209 0.00000 0.00000 -0.00000 -0.00000 -0.02209 D73 2.87553 0.00000 0.00001 -0.00001 0.00000 2.87553 D74 -0.26720 0.00000 0.00001 -0.00001 0.00000 -0.26720 D75 -0.28174 0.00000 0.00001 -0.00001 -0.00000 -0.28174 D76 2.85871 0.00000 0.00001 -0.00001 -0.00000 2.85871 D77 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D78 -0.02932 0.00000 0.00000 -0.00000 0.00000 -0.02932 D79 -0.00986 -0.00000 0.00000 -0.00000 -0.00000 -0.00986 D80 3.11341 0.00000 0.00000 -0.00000 0.00000 3.11341 D81 -3.13370 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D82 -0.00063 0.00000 -0.00000 0.00000 -0.00000 -0.00063 D83 0.00678 -0.00000 -0.00000 -0.00000 -0.00000 0.00678 D84 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D85 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11731 -0.00000 -0.00000 0.00000 0.00000 -3.11731 D88 0.01504 -0.00000 -0.00000 0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 -0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D92 -3.13172 -0.00000 -0.00000 0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 -0.00000 -0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 -0.00000 -0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 -0.00000 0.00000 0.00000 -0.01192 D106 3.12674 0.00000 -0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.770917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976204 6.694758 2 9 0 -1.996081 10.814593 2.800345 3 9 0 2.385684 9.362138 -0.037211 4 8 0 1.081146 8.426674 4.478197 5 7 0 1.112109 11.203155 5.091039 6 7 0 2.121030 10.930784 5.943330 7 7 0 2.693649 12.620113 4.554219 8 7 0 -0.489478 7.380929 6.490348 9 7 0 3.765176 4.212908 11.971179 10 6 0 3.042573 11.805256 5.581953 11 6 0 1.470595 12.207290 4.271790 12 6 0 -0.110445 10.433797 5.115700 13 6 0 -0.055377 9.193664 4.183586 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365403 7.118358 3.455838 16 6 0 -1.475688 7.893879 5.808068 17 6 0 -2.183920 7.277322 8.050167 18 6 0 -0.864559 7.032002 7.769077 19 6 0 2.980336 4.693053 11.260708 20 6 0 0.123024 6.437688 8.679480 21 6 0 -0.115269 6.361009 10.059326 22 6 0 0.815520 5.787451 10.908889 23 6 0 2.015227 5.282802 10.387687 24 6 0 2.268778 5.360754 9.012034 25 6 0 1.328231 5.933670 8.171146 26 6 0 0.068232 9.646936 2.734249 27 6 0 1.184638 9.290390 1.977407 28 6 0 1.298775 9.721237 0.664974 29 6 0 0.334491 10.506842 0.054051 30 6 0 -0.784002 10.869558 0.796810 31 6 0 -0.896210 10.438668 2.108273 32 1 0 3.999155 11.859988 6.084370 33 1 0 0.817713 12.603264 3.506370 34 1 0 0.899806 7.981502 5.328988 35 1 0 -2.211589 8.976504 4.141967 36 1 0 -2.733930 7.069880 8.956921 37 1 0 -1.029141 6.767883 10.479560 38 1 0 0.623857 5.735071 11.975156 39 1 0 3.197247 4.970127 8.609480 40 1 0 1.519159 5.987803 7.105229 41 1 0 1.957980 8.676794 2.422374 42 1 0 0.457847 10.824871 -0.975032 43 1 0 -1.571147 11.482245 0.371402 44 1 0 -0.941240 11.084627 4.838262 45 1 0 -0.252083 10.109405 6.148110 46 1 0 -0.484085 6.498932 3.637842 47 1 0 -2.259483 6.516002 3.635494 48 1 0 -1.365068 7.426618 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440887 3.880606 5.595559 2.843480 0.000000 6 N 5.929253 5.180971 6.188502 3.081971 1.348521 7 N 7.626375 5.322550 5.638304 4.493426 2.190254 8 N 2.553723 5.260801 7.402754 2.758476 4.374078 9 N 9.342941 12.683790 13.138455 9.005810 10.160642 10 C 7.209993 5.840102 6.162413 4.059593 2.080916 11 C 6.591075 4.015296 5.244022 3.806223 1.344607 12 C 4.083918 3.010232 5.825085 2.419679 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712596 3.806518 5.595230 2.956773 5.049506 16 C 1.734743 4.224663 7.157742 2.930841 4.261705 17 C 1.713114 6.333103 9.520159 4.973995 5.918818 18 C 2.540691 6.346387 8.771074 4.069492 5.336442 19 C 8.183346 11.567874 12.239156 7.971782 9.161688 20 C 3.979760 7.629688 9.468514 4.746035 6.046890 21 C 4.695409 8.721506 10.825969 6.070204 7.045333 22 C 6.069393 9.946142 11.621571 6.956282 7.953942 23 C 6.759369 10.210733 11.200747 6.758588 7.995041 24 C 6.292595 9.301530 9.895129 5.600536 7.130619 25 C 4.977806 7.982478 8.958221 4.462509 6.107474 26 C 5.260606 2.372589 3.623905 2.357199 3.010972 27 C 6.418349 3.621794 2.346561 2.647766 3.654946 28 C 7.588037 4.075698 1.342902 4.032856 4.671293 29 C 7.834919 3.615025 2.350759 4.945468 5.144004 30 C 6.921816 2.342287 3.607605 4.795735 4.706052 31 C 5.601526 1.352775 4.066060 3.684372 3.676231 32 H 7.996737 6.915239 6.805608 4.783536 3.123007 33 H 6.773483 3.408116 5.051772 4.296249 2.134982 34 H 4.098492 4.775626 5.736731 0.977193 3.237397 35 H 2.843256 2.285817 6.224882 3.355214 4.111651 36 H 2.447842 7.243668 10.599967 6.037769 6.842589 37 H 4.419287 8.733910 11.357538 6.574287 7.300188 38 H 6.766169 10.809384 12.671094 7.978611 8.805078 39 H 7.118206 9.740353 9.732095 5.787322 7.455056 40 H 4.921864 7.361171 7.946789 3.611266 5.605582 41 H 6.555468 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112968 43 H 7.363313 2.554621 4.507585 5.765148 5.436241 44 H 4.147547 2.310566 6.148629 3.359228 2.072242 45 H 3.493733 3.840097 6.765679 2.719869 2.043210 46 H 4.204658 4.648920 5.471704 2.621513 5.175840 47 H 3.462402 4.386882 6.570146 3.939621 5.954464 48 H 4.608775 3.468558 4.877587 3.357376 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428837 0.000000 9 N 9.174314 11.262352 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949278 0.000000 11 C 2.201494 1.321381 5.661947 11.333836 2.085490 12 C 2.431347 3.599747 3.369470 10.035810 3.469843 13 C 3.294090 4.408522 2.965738 10.002557 4.286389 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733884 6.924713 3.169296 10.357389 6.776255 16 C 4.709296 6.425947 1.304314 8.888202 5.980358 17 C 6.026537 8.034783 2.305408 7.756075 7.342376 18 C 5.239046 7.363636 1.377528 6.858528 6.544704 19 C 8.241493 10.387371 6.482331 1.162447 9.101405 20 C 5.627297 7.864368 2.461130 5.389823 6.850492 21 C 6.544105 8.796170 3.730666 4.829842 7.723902 22 C 7.267394 9.518113 4.875007 3.508292 8.339664 23 C 7.187713 9.398178 5.085758 2.591224 8.166574 24 C 6.361132 8.529415 4.248291 3.509031 7.341377 25 C 5.528367 7.723668 2.867700 4.831147 6.642169 26 C 4.020006 4.364045 4.422002 11.336531 4.649136 27 C 4.392751 4.472597 5.178353 11.502846 4.771710 28 C 5.477239 5.047315 6.527624 12.816205 5.617887 29 C 6.168877 5.503003 7.202512 13.906874 6.291048 30 C 5.910129 5.410787 6.683835 13.779424 6.198048 31 C 4.904445 4.860909 5.358898 12.560475 5.426603 32 H 2.100158 2.150233 6.354102 9.653347 1.081882 33 H 3.230262 2.148814 6.155133 12.277565 3.145609 34 H 3.250703 5.033374 1.907762 8.156675 4.390506 35 H 5.082884 6.124311 3.320606 10.941212 6.138535 36 H 6.896300 8.924544 3.349373 7.712744 8.196474 37 H 6.915975 9.122359 4.071962 5.633675 8.120378 38 H 8.100611 10.332384 5.833651 3.490685 9.141684 39 H 6.617857 8.673007 4.888213 3.492412 7.477221 40 H 5.113250 7.202404 2.520615 5.645557 6.203542 41 H 4.183801 4.542657 4.921151 10.694481 4.576741 42 H 7.116258 6.228509 8.275872 14.908416 7.115899 43 H 6.706911 6.081051 7.445287 14.692665 6.967107 44 H 3.259194 3.956111 4.080547 10.965828 4.116206 45 H 2.519577 4.185867 2.760084 9.209516 3.748493 46 H 5.634111 6.957485 2.985755 9.629466 6.661378 47 H 6.633649 7.914401 3.468603 10.539659 7.738004 48 H 6.077364 6.932106 4.175958 11.318649 6.976897 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379099 1.552353 0.000000 14 C 4.787494 2.541780 1.563910 0.000000 15 C 5.882678 3.914358 2.559821 1.532915 0.000000 16 C 5.444837 2.965543 2.519061 1.503228 2.479230 17 C 7.206677 4.782649 4.811809 3.912257 4.669379 18 C 6.668400 4.379647 4.264188 3.667534 4.343078 19 C 10.372466 8.959363 8.919457 8.913838 9.256541 20 C 7.384578 5.359471 5.276390 4.929842 5.474044 21 C 8.377920 6.405237 6.523177 6.142305 6.763318 22 C 9.257135 7.483781 7.588837 7.339875 7.878814 23 C 9.254694 7.671055 7.620571 7.537462 7.927702 24 C 8.365528 6.824799 6.588384 6.593491 6.867878 25 C 7.388068 5.626427 5.333157 5.231907 5.558172 26 C 3.299404 2.514435 1.523585 2.534723 2.994947 27 C 3.722132 3.582388 2.532631 3.619746 3.661447 28 C 4.383960 4.722564 3.806927 4.766821 4.654218 29 C 4.687385 5.081692 4.350804 5.121834 5.093488 30 C 4.352956 4.392765 3.848346 4.420318 4.634648 31 C 3.662048 3.108387 2.562023 3.123647 3.613936 32 H 3.130444 4.456586 5.211669 6.627660 7.626973 33 H 1.081165 2.856222 3.584171 4.860734 5.903622 34 H 4.393262 2.660800 1.921889 2.471307 3.063475 35 H 4.900338 2.736177 2.167520 1.093514 2.153953 36 H 8.125359 5.740521 5.871101 4.948551 5.668961 37 H 8.623934 6.561549 6.817032 6.309170 7.040496 38 H 10.096952 8.346818 8.551713 8.271201 8.857167 39 H 8.612399 7.280043 6.928662 7.069278 7.210596 40 H 6.834673 5.136215 4.614402 4.607196 4.787160 41 H 4.015256 3.823539 2.724450 3.859962 3.813351 42 H 5.519591 6.129675 5.434664 6.172694 6.057647 43 H 4.999091 5.073584 4.697649 5.095490 5.347858 44 H 2.719966 1.091225 2.188401 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732220 4.175424 46 H 6.066961 4.219815 2.782662 2.168291 1.092490 47 H 6.834406 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157946 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749562 10.282111 6.756334 27 C 4.868423 7.230355 6.545453 10.513787 7.360891 28 C 6.122770 8.523084 7.898119 11.848201 8.740504 29 C 6.573662 8.983878 8.545984 12.899217 9.539432 30 C 5.869055 8.214324 7.959009 12.720559 9.088491 31 C 4.527719 6.852621 6.606896 11.480713 7.760635 32 H 6.766112 7.943274 7.057153 8.899294 7.152645 33 H 5.721522 7.617188 7.213852 11.286192 8.078242 34 H 2.424906 4.172536 3.157304 7.094209 3.769954 35 H 2.118849 4.261692 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825983 2.737699 2.728290 4.581595 2.162591 38 H 6.863054 5.066329 4.646345 2.673804 3.406756 39 H 6.183248 5.881576 4.632049 2.674478 3.407269 40 H 3.779532 4.033430 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265724 9.748414 6.894349 42 H 7.638044 10.050784 9.622580 13.916734 10.609858 43 H 6.514815 8.776121 8.661958 13.615656 9.866201 44 H 3.377430 5.133825 5.001932 9.873135 6.122227 45 H 2.553701 3.920524 3.531723 8.119363 4.475494 46 H 2.763880 4.792070 4.182825 8.565716 5.078429 47 H 2.689416 4.480475 4.393014 9.429885 5.578913 48 H 3.434330 5.703755 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030426 9.070766 9.022836 7.913554 6.703416 27 C 8.694161 9.600948 9.353258 8.130397 7.046317 28 C 10.076929 10.983898 10.711870 9.467213 8.407684 29 C 10.839545 11.846162 11.700406 10.510430 9.369559 30 C 10.323198 11.429805 11.446941 10.351632 9.121696 31 C 8.969750 10.100232 10.178808 9.135879 7.874108 32 H 7.935208 8.383747 8.106410 7.335221 6.827131 33 H 9.098210 10.062435 10.118089 9.212593 8.155013 34 H 5.102203 5.996354 5.841026 4.723053 3.529167 35 H 6.800773 8.069987 8.397525 7.540881 6.166315 36 H 2.928341 4.248929 5.272118 5.286892 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245257 9.037393 8.658446 7.383518 6.400757 42 H 11.916861 12.912440 12.737792 11.527252 10.408361 43 H 11.054524 12.213332 12.313453 11.264021 10.001453 44 H 7.089027 8.246138 8.555583 7.777359 6.541481 45 H 5.419115 6.517981 6.812548 6.091509 4.901717 46 H 6.433545 7.420465 7.299721 6.144562 4.914758 47 H 6.774016 7.930241 8.086163 7.123688 5.812309 48 H 7.826135 8.928378 8.927831 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618992 5.602810 6.421539 7.185089 7.198461 33 H 3.146072 3.667083 4.075664 4.067800 3.593459 34 H 3.193408 3.609350 4.993884 5.875532 5.631760 35 H 2.762015 4.039579 4.996675 5.053267 4.100211 36 H 7.294859 8.306590 9.594206 10.024420 9.210167 37 H 8.335647 9.140594 10.510357 11.159325 10.518531 38 H 10.050162 10.625900 12.011048 12.843920 12.381456 39 H 8.135208 8.166985 9.449467 10.585176 10.568417 40 H 5.882169 6.108481 7.447415 8.458384 8.302544 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984978 4.050225 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004153 4.723182 5.635487 5.956696 5.402649 48 H 2.662882 3.187413 3.923982 4.232596 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464836 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021874 4.968839 0.000000 35 H 2.829144 7.117636 4.768023 3.475605 0.000000 36 H 7.850473 8.748206 8.540551 5.215073 5.204982 37 H 9.141706 8.398273 9.278358 5.632238 6.814784 38 H 11.035843 9.143775 10.905503 7.020980 8.938987 39 H 9.430113 7.381695 9.485183 5.010812 8.078690 40 H 7.114336 6.455625 7.563606 2.741070 5.624210 41 H 3.368866 5.263966 4.229943 3.170421 4.520191 42 H 3.389600 7.965393 4.834786 6.929700 6.060200 43 H 2.135722 7.988051 4.097726 6.552745 4.572314 44 H 2.805732 5.153783 2.678453 3.641381 2.557889 45 H 4.104095 4.598003 3.787161 2.554561 3.024522 46 H 4.246287 7.404449 6.242983 2.640670 3.062152 47 H 4.424729 8.586369 6.822065 3.872560 2.512545 48 H 3.062971 7.870784 5.724489 3.738021 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305632 0.000000 38 H 4.708098 2.456809 0.000000 39 H 6.301471 4.958980 4.305259 0.000000 40 H 4.763235 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802562 10.084110 7.318159 5.417783 42 H 11.087429 12.242466 13.915495 11.560502 9.477037 43 H 9.722765 11.166639 13.133741 11.533047 9.224061 44 H 6.024556 7.103960 9.055525 8.290735 6.096747 45 H 4.825732 5.525491 7.338701 6.660961 4.587045 46 H 5.803480 6.868663 8.445225 6.372333 4.036955 47 H 5.371170 6.958336 8.858525 7.543618 5.157149 48 H 6.700472 8.105886 9.917547 8.081706 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984924 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772483 0.000000 46 H 3.490577 6.393715 6.056793 4.762205 4.403496 47 H 4.891592 6.870748 5.982613 4.904768 4.822389 48 H 3.550466 5.129568 4.542703 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694318984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000003 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000490 0.000000115 2 9 0.000000289 0.000000997 0.000000589 3 9 -0.000000237 0.000000572 0.000000005 4 8 -0.000000062 0.000000034 -0.000000076 5 7 0.000000532 0.000000033 0.000000403 6 7 0.000000617 -0.000000505 0.000000413 7 7 0.000000729 -0.000000391 0.000000593 8 7 -0.000000212 -0.000000041 -0.000000178 9 7 -0.000000414 -0.000001970 -0.000001019 10 6 0.000000728 -0.000000594 0.000000393 11 6 0.000000791 -0.000000032 0.000000495 12 6 0.000000373 0.000000079 0.000000362 13 6 0.000000004 0.000000326 0.000000121 14 6 -0.000000111 0.000000580 0.000000127 15 6 -0.000000471 0.000000710 -0.000000132 16 6 -0.000000130 0.000000304 -0.000000021 17 6 -0.000000035 0.000000151 -0.000000018 18 6 -0.000000155 -0.000000231 -0.000000142 19 6 -0.000000562 -0.000001541 -0.000001052 20 6 -0.000000201 -0.000000522 -0.000000375 21 6 -0.000000137 -0.000000834 -0.000000348 22 6 -0.000000090 -0.000001121 -0.000000577 23 6 -0.000000266 -0.000001315 -0.000000689 24 6 -0.000000446 -0.000001103 -0.000000612 25 6 -0.000000292 -0.000000652 -0.000000518 26 6 0.000000046 0.000000557 0.000000235 27 6 -0.000000096 0.000000454 0.000000073 28 6 -0.000000097 0.000000666 0.000000152 29 6 0.000000017 0.000000996 0.000000368 30 6 0.000000163 0.000001099 0.000000502 31 6 0.000000163 0.000000904 0.000000460 32 1 0.000000768 -0.000000916 0.000000343 33 1 0.000000748 0.000000247 0.000000739 34 1 -0.000000135 -0.000000075 -0.000000161 35 1 0.000000014 0.000000810 0.000000293 36 1 -0.000000050 0.000000055 -0.000000018 37 1 -0.000000021 -0.000000621 -0.000000218 38 1 -0.000000125 -0.000001251 -0.000000552 39 1 -0.000000561 -0.000001198 -0.000000882 40 1 -0.000000436 -0.000000576 -0.000000568 41 1 -0.000000188 0.000000207 -0.000000094 42 1 0.000000014 0.000001158 0.000000418 43 1 0.000000262 0.000001349 0.000000687 44 1 0.000000532 0.000000422 0.000000576 45 1 0.000000390 -0.000000053 0.000000345 46 1 -0.000000587 0.000000517 -0.000000322 47 1 -0.000000575 0.000000898 -0.000000169 48 1 -0.000000477 0.000000931 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000030 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 DE= 4.87D-11 DEPred=-8.77D-12 R=-5.55D+00 Trust test=-5.55D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00292 0.00324 0.00408 0.00700 Eigenvalues --- 0.00815 0.00960 0.01111 0.01377 0.01634 Eigenvalues --- 0.01806 0.01914 0.02051 0.02071 0.02079 Eigenvalues --- 0.02138 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02425 Eigenvalues --- 0.02480 0.02501 0.03243 0.04625 0.04689 Eigenvalues --- 0.04952 0.05109 0.05482 0.05553 0.05596 Eigenvalues --- 0.05718 0.05969 0.06717 0.06862 0.07324 Eigenvalues --- 0.07443 0.08560 0.08585 0.09797 0.12722 Eigenvalues --- 0.15052 0.15556 0.15766 0.15890 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16021 0.16063 0.16172 0.16847 0.18429 Eigenvalues --- 0.18967 0.19420 0.20706 0.22012 0.22212 Eigenvalues --- 0.22468 0.22934 0.23256 0.23460 0.23952 Eigenvalues --- 0.24447 0.24678 0.24885 0.24931 0.25041 Eigenvalues --- 0.25129 0.25298 0.25793 0.26064 0.27532 Eigenvalues --- 0.27791 0.29457 0.29769 0.30338 0.31223 Eigenvalues --- 0.32596 0.33597 0.34451 0.34508 0.34544 Eigenvalues --- 0.34679 0.34778 0.34828 0.35328 0.35343 Eigenvalues --- 0.35419 0.35479 0.35495 0.35497 0.35536 Eigenvalues --- 0.35684 0.35906 0.35974 0.36519 0.36842 Eigenvalues --- 0.40253 0.40381 0.41038 0.41869 0.42441 Eigenvalues --- 0.42996 0.44489 0.45511 0.46018 0.46756 Eigenvalues --- 0.46875 0.46963 0.47570 0.47766 0.48110 Eigenvalues --- 0.48391 0.48574 0.49255 0.51322 0.52278 Eigenvalues --- 0.52718 0.54015 0.54651 0.56570 0.59584 Eigenvalues --- 0.62909 0.68219 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.32443302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84000331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 -0.00000 0.00000 -0.00000 -0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 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0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.495991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976229 6.694768 2 9 0 -1.996085 10.814586 2.800338 3 9 0 2.385686 9.362137 -0.037211 4 8 0 1.081147 8.426679 4.478198 5 7 0 1.112106 11.203159 5.091037 6 7 0 2.121020 10.930795 5.943338 7 7 0 2.693650 12.620112 4.554218 8 7 0 -0.489477 7.380928 6.490349 9 7 0 3.765172 4.212887 11.971171 10 6 0 3.042566 11.805264 5.581962 11 6 0 1.470599 12.207287 4.271783 12 6 0 -0.110449 10.433802 5.115696 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352716 8.342371 4.378585 15 6 0 -1.365401 7.118355 3.455843 16 6 0 -1.475686 7.893884 5.808071 17 6 0 -2.183912 7.277347 8.050177 18 6 0 -0.864556 7.032011 7.769081 19 6 0 2.980333 4.693037 11.260703 20 6 0 0.123026 6.437690 8.679482 21 6 0 -0.115273 6.360992 10.059326 22 6 0 0.815515 5.787429 10.908886 23 6 0 2.015226 5.282792 10.387684 24 6 0 2.268783 5.360762 9.012033 25 6 0 1.328237 5.933684 8.171147 26 6 0 0.068231 9.646934 2.734247 27 6 0 1.184639 9.290389 1.977407 28 6 0 1.298776 9.721234 0.664972 29 6 0 0.334491 10.506835 0.054047 30 6 0 -0.784004 10.869549 0.796804 31 6 0 -0.896212 10.438663 2.108268 32 1 0 3.999144 11.859999 6.084386 33 1 0 0.817723 12.603255 3.506355 34 1 0 0.899807 7.981506 5.328988 35 1 0 -2.211589 8.976503 4.141967 36 1 0 -2.733920 7.069918 8.956935 37 1 0 -1.029149 6.767855 10.479561 38 1 0 0.623846 5.735035 11.975152 39 1 0 3.197256 4.970143 8.609478 40 1 0 1.519170 5.987829 7.105232 41 1 0 1.957982 8.676797 2.422375 42 1 0 0.457846 10.824861 -0.975037 43 1 0 -1.571150 11.482233 0.371394 44 1 0 -0.941243 11.084631 4.838254 45 1 0 -0.252090 10.109411 6.148105 46 1 0 -0.484082 6.498931 3.637848 47 1 0 -2.259480 6.515999 3.635501 48 1 0 -1.365067 7.426613 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915335 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634940 4.241069 4.792267 0.000000 5 N 5.440870 3.880611 5.595560 2.843478 0.000000 6 N 5.929230 5.180976 6.188514 3.081975 1.348521 7 N 7.626357 5.322559 5.638303 4.493420 2.190254 8 N 2.553723 5.260804 7.402755 2.758479 4.374082 9 N 9.342941 12.683797 13.138455 9.005814 10.160655 10 C 7.209971 5.840109 6.162423 4.059593 2.080916 11 C 6.591060 4.015303 5.244014 3.806215 1.344607 12 C 4.083903 3.010233 5.825084 2.419678 1.444700 13 C 4.031216 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712604 3.806517 5.595233 2.956775 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261701 17 C 1.713113 6.333099 9.520158 4.973993 5.918804 18 C 2.540691 6.346388 8.771074 4.069492 5.336439 19 C 8.183347 11.567881 12.239156 7.971785 9.161699 20 C 3.979761 7.629691 9.468514 4.746036 6.046893 21 C 4.695408 8.721517 10.825974 6.070211 7.045348 22 C 6.069393 9.946153 11.621575 6.956288 7.953959 23 C 6.759370 10.210739 11.200746 6.758591 7.995051 24 C 6.292596 9.301530 9.895124 5.600534 7.130618 25 C 4.977808 7.982476 8.958216 4.462505 6.107467 26 C 5.260602 2.372589 3.623905 2.357199 3.010975 27 C 6.418347 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834917 3.615025 2.350759 4.945468 5.144008 30 C 6.921812 2.342287 3.607605 4.795734 4.706057 31 C 5.601521 1.352775 4.066060 3.684372 3.676236 32 H 7.996713 6.915246 6.805624 4.783538 3.123007 33 H 6.773472 3.408124 5.051753 4.296237 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237397 35 H 2.843253 2.285817 6.224884 3.355214 4.111651 36 H 2.447842 7.243661 10.599966 6.037765 6.842569 37 H 4.419286 8.733926 11.357548 6.574299 7.300211 38 H 6.766169 10.809398 12.671101 7.978620 8.805101 39 H 7.118208 9.740350 9.732085 5.787316 7.455049 40 H 4.921866 7.361162 7.946778 3.611255 5.605564 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989788 6.112971 43 H 7.363309 2.554621 4.507585 5.765148 5.436246 44 H 4.147534 2.310566 6.148626 3.359227 2.072243 45 H 3.493712 3.840096 6.765679 2.719870 2.043210 46 H 4.204667 4.648920 5.471707 2.621515 5.175841 47 H 3.462415 4.386881 6.570151 3.939622 5.954464 48 H 4.608782 3.468557 4.877591 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428838 0.000000 9 N 9.174328 11.262362 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949289 0.000000 11 C 2.201495 1.321381 5.661950 11.333847 2.085491 12 C 2.431347 3.599747 3.369477 10.035824 3.469843 13 C 3.294094 4.408520 2.965742 10.002563 4.286391 14 C 4.606000 5.890925 2.475702 10.044541 5.723482 15 C 5.733887 6.924713 3.169292 10.357381 6.776257 16 C 4.709290 6.425942 1.304314 8.888202 5.980352 17 C 6.026515 8.034767 2.305407 7.756076 7.342355 18 C 5.239038 7.363630 1.377528 6.858528 6.544695 19 C 8.241505 10.387379 6.482331 1.162447 9.101414 20 C 5.627296 7.864366 2.461130 5.389824 6.850489 21 C 6.544116 8.796183 3.730669 4.829841 7.723912 22 C 7.267408 9.518128 4.875009 3.508292 8.339677 23 C 7.187721 9.398183 5.085758 2.591224 8.166580 24 C 6.361131 8.529407 4.248289 3.509031 7.341371 25 C 5.528359 7.723655 2.867697 4.831146 6.642157 26 C 4.020014 4.364047 4.422005 11.336535 4.649143 27 C 4.392761 4.472597 5.178354 11.502848 4.771719 28 C 5.477251 5.047317 6.527625 12.816206 5.617897 29 C 6.168888 5.503009 7.202513 13.906876 6.291059 30 C 5.910139 5.410796 6.683837 13.779429 6.198059 31 C 4.904452 4.860916 5.358900 12.560480 5.426612 32 H 2.100158 2.150233 6.354102 9.653357 1.081882 33 H 3.230263 2.148814 6.155135 12.277575 3.145609 34 H 3.250706 5.033369 1.907764 8.156679 4.390505 35 H 5.082883 6.124313 3.320606 10.941214 6.138535 36 H 6.896272 8.924521 3.349373 7.712745 8.196446 37 H 6.915992 9.122381 4.071968 5.633674 8.120396 38 H 8.100631 10.332407 5.833654 3.490685 9.141704 39 H 6.617851 8.672991 4.888209 3.492413 7.477209 40 H 5.113231 7.202378 2.520608 5.645557 6.203518 41 H 4.183810 4.542653 4.921152 10.694482 4.576747 42 H 7.116269 6.228516 8.275874 14.908418 7.115912 43 H 6.706920 6.081061 7.445289 14.692671 6.967118 44 H 3.259192 3.956112 4.080555 10.965844 4.116205 45 H 2.519574 4.185867 2.760091 9.209532 3.748492 46 H 5.634115 6.957483 2.985750 9.629457 6.661380 47 H 6.633650 7.914400 3.468597 10.539647 7.738005 48 H 6.077369 6.932108 4.175954 11.318642 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965541 2.519060 1.503228 2.479231 17 C 7.206665 4.782639 4.811805 3.912257 4.669383 18 C 6.668397 4.379647 4.264189 3.667534 4.343077 19 C 10.372475 8.959376 8.919462 8.913838 9.256533 20 C 7.384580 5.359477 5.276393 4.929842 5.474041 21 C 8.377935 6.405254 6.523186 6.142308 6.763313 22 C 9.257151 7.483798 7.588846 7.339877 7.878808 23 C 9.254701 7.671066 7.620576 7.537462 7.927695 24 C 8.365523 6.824801 6.588383 6.593489 6.867873 25 C 7.388058 5.626425 5.333154 5.231904 5.558168 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722126 3.582388 2.532631 3.619747 3.661449 28 C 4.383956 4.722564 3.806927 4.766822 4.654221 29 C 4.687384 5.081692 4.350803 5.121835 5.093490 30 C 4.352960 4.392765 3.848346 4.420319 4.634649 31 C 3.662052 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211672 6.627660 7.626977 33 H 1.081165 2.856223 3.584165 4.860732 5.903618 34 H 4.393257 2.660801 1.921889 2.471305 3.063473 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125342 5.740508 5.871096 4.948550 5.668968 37 H 8.623959 6.561572 6.817046 6.309177 7.040492 38 H 10.096976 8.346840 8.551724 8.271205 8.857161 39 H 8.612386 7.280040 6.928658 7.069273 7.210590 40 H 6.834650 5.136203 4.614392 4.607190 4.787158 41 H 4.015247 3.823538 2.724450 3.859964 3.813355 42 H 5.519591 6.129675 5.434664 6.172695 6.057650 43 H 4.999097 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732217 4.175422 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282115 6.756336 27 C 4.868423 7.230353 6.545453 10.513788 7.360892 28 C 6.122770 8.523083 7.898119 11.848202 8.740504 29 C 6.573663 8.983876 8.545985 12.899219 9.539433 30 C 5.869055 8.214322 7.959010 12.720563 9.088493 31 C 4.527719 6.852618 6.606897 11.480718 7.760637 32 H 6.766105 7.943250 7.057142 8.899302 7.152640 33 H 5.721520 7.617179 7.213852 11.286201 8.078245 34 H 2.424905 4.172533 3.157304 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776118 8.661959 13.615661 9.866204 44 H 3.377431 5.133818 5.001936 9.873150 6.122236 45 H 2.553697 3.920510 3.531723 8.119379 4.475502 46 H 2.763881 4.792076 4.182824 8.565707 5.078425 47 H 2.689416 4.480482 4.393013 9.429874 5.578907 48 H 3.434331 5.703758 5.399354 10.233991 6.521537 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913552 6.703412 27 C 8.694168 9.600953 9.353260 8.130394 7.046312 28 C 10.076936 10.983904 10.711871 9.467209 8.407679 29 C 10.839552 11.846168 11.700408 10.510426 9.369555 30 C 10.323207 11.429813 11.446944 10.351630 9.121693 31 C 8.969760 10.100241 10.178812 9.135877 7.874105 32 H 7.935216 8.383758 8.106415 7.335213 6.827117 33 H 9.098228 10.062453 10.118097 9.212588 8.155004 34 H 5.102210 5.996361 5.841029 4.723051 3.529164 35 H 6.800777 8.069991 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245262 9.037397 8.658446 7.383514 6.400752 42 H 11.916868 12.912447 12.737794 11.527248 10.408357 43 H 11.054533 12.213341 12.313457 11.264020 10.001450 44 H 7.089047 8.246158 8.555596 7.777363 6.541482 45 H 5.419133 6.518001 6.812562 6.091514 4.901717 46 H 6.433539 7.420457 7.299713 6.144555 4.914754 47 H 6.774007 7.930229 8.086154 7.123681 5.812305 48 H 7.826132 8.928373 8.927825 7.816187 6.534725 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619001 5.602822 6.421554 7.185105 7.198474 33 H 3.146064 3.667068 4.075649 4.067790 3.593457 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100212 36 H 7.294855 8.306588 9.594204 10.024418 9.210164 37 H 8.335660 9.140605 10.510368 11.159338 10.518545 38 H 10.050173 10.625909 12.011056 12.843930 12.381468 39 H 8.135202 8.166978 9.449458 10.585168 10.568411 40 H 5.882158 6.108470 7.447404 8.458374 8.302534 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651566 4.732844 5.438472 5.221474 47 H 4.004154 4.723185 5.635491 5.956699 5.402651 48 H 2.662884 3.187417 3.923986 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464846 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021875 4.968832 0.000000 35 H 2.829145 7.117637 4.768025 3.475604 0.000000 36 H 7.850468 8.748175 8.540539 5.215070 5.204980 37 H 9.141721 8.398287 9.278385 5.632249 6.814792 38 H 11.035855 9.143793 10.905529 7.020988 8.938993 39 H 9.430108 7.381682 9.485169 5.010808 8.078686 40 H 7.114327 6.455601 7.563584 2.741058 5.624204 41 H 3.368866 5.263976 4.229926 3.170420 4.520192 42 H 3.389600 7.965410 4.834777 6.929699 6.060201 43 H 2.135722 7.988064 4.097729 6.552744 4.572315 44 H 2.805731 5.153782 2.678457 3.641383 2.557890 45 H 4.104094 4.598001 3.787163 2.554564 3.024518 46 H 4.246287 7.404453 6.242976 2.640668 3.062152 47 H 4.424730 8.586370 6.822063 3.872557 2.512545 48 H 3.062972 7.870791 5.724485 3.738020 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802571 10.084117 7.318151 5.417772 42 H 11.087427 12.242478 13.915505 11.560494 9.477027 43 H 9.722761 11.166654 13.133754 11.533041 9.224052 44 H 6.024545 7.103987 9.055551 8.290734 6.096738 45 H 4.825714 5.525516 7.338726 6.660962 4.587035 46 H 5.803488 6.868657 8.445216 6.372327 4.036954 47 H 5.371180 6.958326 8.858512 7.543612 5.157149 48 H 6.700477 8.105884 9.917541 8.081699 5.697178 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528544 0.000000 45 H 4.562660 7.194097 6.082348 1.772484 0.000000 46 H 3.490580 6.393717 6.056793 4.762207 4.403496 47 H 4.891596 6.870751 5.982615 4.904769 4.822385 48 H 3.550470 5.129571 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694500337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000026 0.000003 0.000000 Rot= 1.000000 -0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2412 2234. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000476 0.000000160 2 9 0.000000323 0.000000993 0.000000598 3 9 -0.000000228 0.000000556 -0.000000005 4 8 -0.000000091 0.000000042 -0.000000097 5 7 0.000000598 -0.000000086 0.000000447 6 7 0.000000521 -0.000000473 0.000000313 7 7 0.000000804 -0.000000292 0.000000477 8 7 -0.000000095 -0.000000068 -0.000000060 9 7 -0.000000424 -0.000001958 -0.000001032 10 6 0.000000712 -0.000000678 0.000000441 11 6 0.000000692 -0.000000069 0.000000625 12 6 0.000000395 0.000000193 0.000000349 13 6 0.000000099 0.000000317 0.000000168 14 6 -0.000000130 0.000000497 0.000000063 15 6 -0.000000464 0.000000775 -0.000000133 16 6 -0.000000202 0.000000426 0.000000054 17 6 -0.000000044 0.000000064 -0.000000089 18 6 -0.000000141 -0.000000134 -0.000000194 19 6 -0.000000364 -0.000001662 -0.000000880 20 6 -0.000000236 -0.000000536 -0.000000398 21 6 -0.000000139 -0.000000737 -0.000000372 22 6 -0.000000222 -0.000001097 -0.000000506 23 6 -0.000000355 -0.000001262 -0.000000728 24 6 -0.000000407 -0.000001065 -0.000000796 25 6 -0.000000364 -0.000000723 -0.000000560 26 6 0.000000019 0.000000555 0.000000225 27 6 -0.000000078 0.000000449 0.000000064 28 6 -0.000000110 0.000000686 0.000000140 29 6 0.000000032 0.000000991 0.000000368 30 6 0.000000157 0.000001109 0.000000535 31 6 0.000000126 0.000000892 0.000000419 32 1 0.000000804 -0.000000913 0.000000340 33 1 0.000000764 0.000000247 0.000000742 34 1 -0.000000137 -0.000000137 -0.000000103 35 1 0.000000001 0.000000805 0.000000272 36 1 -0.000000059 0.000000010 -0.000000047 37 1 0.000000004 -0.000000639 -0.000000225 38 1 -0.000000117 -0.000001264 -0.000000533 39 1 -0.000000533 -0.000001199 -0.000000866 40 1 -0.000000428 -0.000000557 -0.000000547 41 1 -0.000000209 0.000000201 -0.000000093 42 1 0.000000015 0.000001157 0.000000411 43 1 0.000000264 0.000001352 0.000000689 44 1 0.000000483 0.000000385 0.000000599 45 1 0.000000412 0.000000023 0.000000320 46 1 -0.000000563 0.000000512 -0.000000306 47 1 -0.000000572 0.000000900 -0.000000174 48 1 -0.000000471 0.000000934 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000022 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= -8.64D-12 DEPred=-5.50D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00294 0.00324 0.00410 0.00704 Eigenvalues --- 0.00820 0.00956 0.01109 0.01378 0.01634 Eigenvalues --- 0.01807 0.01915 0.02051 0.02070 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02197 0.02210 0.02218 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02422 Eigenvalues --- 0.02480 0.02501 0.03240 0.04624 0.04689 Eigenvalues --- 0.04936 0.05108 0.05480 0.05554 0.05596 Eigenvalues --- 0.05717 0.05967 0.06718 0.06859 0.07322 Eigenvalues --- 0.07444 0.08568 0.08584 0.09797 0.12731 Eigenvalues --- 0.15083 0.15552 0.15765 0.15886 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16021 0.16063 0.16173 0.16863 0.18411 Eigenvalues --- 0.18965 0.19424 0.20673 0.22011 0.22176 Eigenvalues --- 0.22427 0.22933 0.23254 0.23452 0.23955 Eigenvalues --- 0.24436 0.24681 0.24892 0.24927 0.25041 Eigenvalues --- 0.25125 0.25302 0.25794 0.26055 0.27552 Eigenvalues --- 0.27796 0.29462 0.29773 0.30342 0.31222 Eigenvalues --- 0.32597 0.33601 0.34451 0.34509 0.34541 Eigenvalues --- 0.34675 0.34778 0.34827 0.35330 0.35347 Eigenvalues --- 0.35419 0.35479 0.35495 0.35496 0.35543 Eigenvalues --- 0.35683 0.35904 0.35974 0.36518 0.36845 Eigenvalues --- 0.40253 0.40371 0.41046 0.41868 0.42439 Eigenvalues --- 0.42994 0.44495 0.45513 0.45978 0.46740 Eigenvalues --- 0.46888 0.46963 0.47579 0.47773 0.48110 Eigenvalues --- 0.48406 0.48590 0.49253 0.51293 0.52257 Eigenvalues --- 0.52685 0.54016 0.54636 0.56578 0.59588 Eigenvalues --- 0.62901 0.68235 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.43548404D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82075377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.769248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976214 6.694762 2 9 0 -1.996083 10.814593 2.800343 3 9 0 2.385679 9.362133 -0.037214 4 8 0 1.081145 8.426676 4.478196 5 7 0 1.112111 11.203153 5.091039 6 7 0 2.121024 10.930786 5.943341 7 7 0 2.693662 12.620098 4.554217 8 7 0 -0.489478 7.380930 6.490349 9 7 0 3.765178 4.212909 11.971177 10 6 0 3.042574 11.805250 5.581963 11 6 0 1.470609 12.207278 4.271783 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365406 7.118359 3.455840 16 6 0 -1.475688 7.893883 5.808070 17 6 0 -2.183918 7.277332 8.050171 18 6 0 -0.864559 7.032006 7.769078 19 6 0 2.980338 4.693054 11.260707 20 6 0 0.123024 6.437690 8.679481 21 6 0 -0.115279 6.360986 10.059324 22 6 0 0.815511 5.787428 10.908886 23 6 0 2.015228 5.282803 10.387686 24 6 0 2.268790 5.360780 9.012036 25 6 0 1.328242 5.933696 8.171149 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184635 9.290388 1.977405 28 6 0 1.298771 9.721233 0.664971 29 6 0 0.334487 10.506839 0.054048 30 6 0 -0.784005 10.869556 0.796807 31 6 0 -0.896213 10.438668 2.108271 32 1 0 3.999153 11.859982 6.084387 33 1 0 0.817735 12.603247 3.506354 34 1 0 0.899805 7.981504 5.328987 35 1 0 -2.211590 8.976507 4.141968 36 1 0 -2.733927 7.069895 8.956926 37 1 0 -1.029160 6.767839 10.479557 38 1 0 0.623838 5.735028 11.975150 39 1 0 3.197267 4.970170 8.609484 40 1 0 1.519178 5.987846 7.105235 41 1 0 1.957976 8.676792 2.422371 42 1 0 0.457842 10.824866 -0.975036 43 1 0 -1.571150 11.482243 0.371399 44 1 0 -0.941239 11.084632 4.838258 45 1 0 -0.252087 10.109408 6.148107 46 1 0 -0.484088 6.498934 3.637843 47 1 0 -2.259485 6.516003 3.635499 48 1 0 -1.365074 7.426618 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440882 3.880610 5.595562 2.843477 0.000000 6 N 5.929241 5.180976 6.188518 3.081974 1.348521 7 N 7.626370 5.322559 5.638301 4.493415 2.190254 8 N 2.553723 5.260802 7.402755 2.758477 4.374076 9 N 9.342941 12.683791 13.138455 9.005811 10.160639 10 C 7.209983 5.840109 6.162425 4.059590 2.080916 11 C 6.591073 4.015303 5.244011 3.806211 1.344607 12 C 4.083915 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712598 3.806518 5.595230 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930841 4.261702 17 C 1.713113 6.333103 9.520158 4.973995 5.918812 18 C 2.540691 6.346388 8.771075 4.069493 5.336439 19 C 8.183347 11.567876 12.239156 7.971783 9.161684 20 C 3.979761 7.629689 9.468514 4.746036 6.046888 21 C 4.695408 8.721516 10.825976 6.070213 7.045348 22 C 6.069392 9.946151 11.621577 6.956289 7.953955 23 C 6.759370 10.210735 11.200747 6.758589 7.995038 24 C 6.292597 9.301524 9.895122 5.600529 7.130600 25 C 4.977808 7.982472 8.958213 4.462500 6.107452 26 C 5.260605 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621794 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834919 3.615025 2.350759 4.945468 5.144009 30 C 6.921815 2.342287 3.607605 4.795735 4.706057 31 C 5.601525 1.352775 4.066060 3.684372 3.676236 32 H 7.996724 6.915246 6.805626 4.783535 3.123007 33 H 6.773485 3.408124 5.051747 4.296232 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237393 35 H 2.843255 2.285818 6.224882 3.355214 4.111651 36 H 2.447842 7.243666 10.599966 6.037768 6.842581 37 H 4.419285 8.733927 11.357551 6.574303 7.300218 38 H 6.766168 10.809397 12.671104 7.978622 8.805100 39 H 7.118208 9.740343 9.732081 5.787309 7.455025 40 H 4.921867 7.361157 7.946774 3.611246 5.605543 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363312 2.554622 4.507585 5.765148 5.436247 44 H 4.147547 2.310566 6.148627 3.359228 2.072243 45 H 3.493725 3.840095 6.765680 2.719870 2.043210 46 H 4.204661 4.648920 5.471702 2.621514 5.175839 47 H 3.462405 4.386883 6.570147 3.939621 5.954463 48 H 4.608776 3.468558 4.877588 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428831 0.000000 9 N 9.174308 11.262339 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949264 0.000000 11 C 2.201495 1.321381 5.661944 11.333828 2.085490 12 C 2.431347 3.599747 3.369473 10.035813 3.469843 13 C 3.294094 4.408518 2.965740 10.002559 4.286390 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733887 6.924710 3.169296 10.357388 6.776255 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026523 8.034776 2.305407 7.756077 7.342364 18 C 5.239037 7.363629 1.377528 6.858528 6.544694 19 C 8.241486 10.387358 6.482331 1.162447 9.101392 20 C 5.627289 7.864360 2.461130 5.389824 6.850481 21 C 6.544115 8.796183 3.730669 4.829842 7.723911 22 C 7.267402 9.518122 4.875009 3.508292 8.339670 23 C 7.187706 9.398167 5.085758 2.591224 8.166562 24 C 6.361108 8.529383 4.248289 3.509031 7.341345 25 C 5.528340 7.723635 2.867697 4.831147 6.642136 26 C 4.020015 4.364045 4.422003 11.336532 4.649143 27 C 4.392764 4.472594 5.178353 11.502846 4.771719 28 C 5.477254 5.047314 6.527625 12.816205 5.617899 29 C 6.168891 5.503008 7.202512 13.906874 6.291060 30 C 5.910140 5.410795 6.683837 13.779425 6.198060 31 C 4.904454 4.860915 5.358899 12.560476 5.426612 32 H 2.100158 2.150233 6.354095 9.653330 1.081882 33 H 3.230263 2.148814 6.155130 12.277558 3.145609 34 H 3.250703 5.033363 1.907763 8.156676 4.390500 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896283 8.924534 3.349373 7.712746 8.196458 37 H 6.915999 9.122389 4.071968 5.633674 8.120404 38 H 8.100629 10.332405 5.833654 3.490685 9.141702 39 H 6.617821 8.672958 4.888209 3.492413 7.477174 40 H 5.113205 7.202351 2.520609 5.645557 6.203489 41 H 4.183814 4.542649 4.921152 10.694481 4.576748 42 H 7.116272 6.228514 8.275873 14.908416 7.115913 43 H 6.706921 6.081061 7.445288 14.692667 6.967119 44 H 3.259192 3.956114 4.080552 10.965833 4.116206 45 H 2.519573 4.185867 2.760086 9.209521 3.748491 46 H 5.634114 6.957477 2.985755 9.629466 6.661376 47 H 6.633650 7.914397 3.468601 10.539656 7.738003 48 H 6.077370 6.932105 4.175957 11.318650 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787491 2.541780 1.563910 0.000000 15 C 5.882673 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965543 2.519061 1.503228 2.479231 17 C 7.206674 4.782646 4.811809 3.912256 4.669380 18 C 6.668397 4.379648 4.264189 3.667534 4.343078 19 C 10.372459 8.959366 8.919458 8.913838 9.256540 20 C 7.384574 5.359473 5.276392 4.929842 5.474044 21 C 8.377935 6.405254 6.523187 6.142308 6.763314 22 C 9.257147 7.483796 7.588846 7.339877 7.878811 23 C 9.254687 7.671058 7.620573 7.537462 7.927701 24 C 8.365503 6.824790 6.588377 6.593489 6.867880 25 C 7.388042 5.626415 5.333149 5.231904 5.558175 26 C 3.299400 2.514436 1.523585 2.534723 2.994947 27 C 3.722123 3.582388 2.532631 3.619746 3.661447 28 C 4.383952 4.722565 3.806927 4.766821 4.654219 29 C 4.687382 5.081692 4.350804 5.121835 5.093488 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456585 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584162 4.860731 5.903614 34 H 4.393252 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125355 5.740518 5.871099 4.948550 5.668963 37 H 8.623967 6.561577 6.817049 6.309177 7.040492 38 H 10.096975 8.346839 8.551725 8.271205 8.857163 39 H 8.612359 7.280024 6.928650 7.069274 7.210600 40 H 6.834628 5.136189 4.614384 4.607191 4.787167 41 H 4.015243 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095491 5.347858 44 H 2.719970 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732218 4.175423 46 H 6.066952 4.219815 2.782662 2.168291 1.092490 47 H 6.834403 4.707281 3.511177 2.170260 1.092926 48 H 5.862717 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282112 6.756335 27 C 4.868423 7.230354 6.545454 10.513787 7.360892 28 C 6.122770 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983877 8.545985 12.899217 9.539433 30 C 5.869056 8.214324 7.959010 12.720560 9.088492 31 C 4.527719 6.852620 6.606897 11.480715 7.760636 32 H 6.766105 7.943258 7.057140 8.899277 7.152632 33 H 5.721521 7.617189 7.213852 11.286186 8.078240 34 H 2.424906 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603757 2.939189 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881580 4.632049 2.674478 3.407269 40 H 3.779529 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916734 10.609859 43 H 6.514816 8.776120 8.661959 13.615658 9.866203 44 H 3.377433 5.133826 5.001936 9.873140 6.122232 45 H 2.553699 3.920519 3.531724 8.119368 4.475498 46 H 2.763881 4.792073 4.182826 8.565716 5.078430 47 H 2.689416 4.480476 4.393013 9.429883 5.578911 48 H 3.434331 5.703755 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070774 9.022837 7.913548 6.703408 27 C 8.694169 9.600955 9.353259 8.130391 7.046309 28 C 10.076938 10.983905 10.711871 9.467207 8.407676 29 C 10.839553 11.846169 11.700407 10.510423 9.369552 30 C 10.323207 11.429812 11.446942 10.351626 9.121690 31 C 8.969760 10.100241 10.178809 9.135873 7.874101 32 H 7.935215 8.383751 8.106394 7.335184 6.827094 33 H 9.098228 10.062449 10.118084 9.212570 8.154989 34 H 5.102211 5.996361 5.841027 4.723047 3.529159 35 H 6.800777 8.069990 8.397525 7.540878 6.166312 36 H 2.928336 4.248927 5.272120 5.286898 4.290643 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037399 8.658446 7.383511 6.400749 42 H 11.916870 12.912448 12.737793 11.527245 10.408354 43 H 11.054533 12.213340 12.313455 11.264016 10.001447 44 H 7.089046 8.246155 8.555588 7.777352 6.541472 45 H 5.419133 6.517998 6.812552 6.091501 4.901705 46 H 6.433542 7.420462 7.299722 6.144565 4.914763 47 H 6.774008 7.930232 8.086161 7.123691 5.812314 48 H 7.826133 8.928376 8.927831 7.816195 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619001 5.602823 6.421556 7.185106 7.198475 33 H 3.146059 3.667061 4.075642 4.067785 3.593453 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335663 9.140609 10.510372 11.159341 10.518547 38 H 10.050174 10.625911 12.011059 12.843931 12.381468 39 H 8.135196 8.166972 9.449454 10.585163 10.568406 40 H 5.882152 6.108464 7.447400 8.458369 8.302530 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321363 3.651562 4.732840 5.438470 5.221472 47 H 4.004153 4.723182 5.635488 5.956698 5.402650 48 H 2.662883 3.187414 3.923983 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464846 0.000000 33 H 3.094779 4.161744 0.000000 34 H 4.431292 5.021870 4.968827 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850472 8.748187 8.540552 5.215073 5.204980 37 H 9.141723 8.398296 9.278393 5.632252 6.814791 38 H 11.035855 9.143790 10.905528 7.020990 8.938992 39 H 9.430102 7.381642 9.485145 5.010801 8.078686 40 H 7.114322 6.455570 7.563564 2.741049 5.624204 41 H 3.368866 5.263977 4.229919 3.170420 4.520191 42 H 3.389600 7.965412 4.834771 6.929700 6.060201 43 H 2.135722 7.988065 4.097726 6.552745 4.572315 44 H 2.805731 5.153782 2.678460 3.641382 2.557891 45 H 4.104094 4.598000 3.787164 2.554563 3.024518 46 H 4.246286 7.404449 6.242970 2.640670 3.062152 47 H 4.424730 8.586368 6.822060 3.872559 2.512545 48 H 3.062972 7.870789 5.724481 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708093 2.456807 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802575 10.084121 7.318145 5.417766 42 H 11.087428 12.242481 13.915506 11.560490 9.477023 43 H 9.722763 11.166656 13.133753 11.533036 9.224048 44 H 6.024556 7.103991 9.055549 8.290719 6.096726 45 H 4.825726 5.525521 7.338725 6.660945 4.587019 46 H 5.803483 6.868658 8.445220 6.372339 4.036965 47 H 5.371171 6.958323 8.858514 7.543625 5.157162 48 H 6.700473 8.105884 9.917544 8.081709 5.697186 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393714 6.056792 4.762207 4.403496 47 H 4.891592 6.870749 5.982615 4.904771 4.822386 48 H 3.550467 5.129569 4.542704 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696397904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000005 -0.000004 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3462 3387. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2267 229. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000532 0.000000170 2 9 0.000000295 0.000000991 0.000000588 3 9 -0.000000248 0.000000579 0.000000015 4 8 -0.000000093 0.000000041 -0.000000099 5 7 0.000000707 -0.000000141 0.000000514 6 7 0.000000403 -0.000000403 0.000000148 7 7 0.000000906 -0.000000229 0.000000515 8 7 -0.000000200 -0.000000043 -0.000000006 9 7 -0.000000432 -0.000001961 -0.000001039 10 6 0.000000732 -0.000000728 0.000000511 11 6 0.000000566 -0.000000155 0.000000654 12 6 0.000000497 0.000000232 0.000000416 13 6 0.000000042 0.000000303 0.000000174 14 6 -0.000000113 0.000000594 0.000000024 15 6 -0.000000463 0.000000715 -0.000000141 16 6 -0.000000015 0.000000253 0.000000020 17 6 -0.000000010 0.000000075 -0.000000002 18 6 -0.000000136 -0.000000163 -0.000000322 19 6 -0.000000441 -0.000001618 -0.000000938 20 6 -0.000000245 -0.000000528 -0.000000355 21 6 -0.000000117 -0.000000742 -0.000000409 22 6 -0.000000174 -0.000001110 -0.000000539 23 6 -0.000000311 -0.000001290 -0.000000724 24 6 -0.000000431 -0.000001077 -0.000000728 25 6 -0.000000360 -0.000000714 -0.000000523 26 6 0.000000034 0.000000556 0.000000224 27 6 -0.000000072 0.000000456 0.000000059 28 6 -0.000000077 0.000000653 0.000000151 29 6 -0.000000005 0.000001003 0.000000377 30 6 0.000000172 0.000001087 0.000000506 31 6 0.000000139 0.000000920 0.000000442 32 1 0.000000795 -0.000000887 0.000000337 33 1 0.000000735 0.000000279 0.000000683 34 1 -0.000000161 -0.000000094 -0.000000136 35 1 -0.000000017 0.000000812 0.000000276 36 1 -0.000000039 0.000000044 -0.000000043 37 1 0.000000001 -0.000000618 -0.000000216 38 1 -0.000000110 -0.000001261 -0.000000531 39 1 -0.000000548 -0.000001212 -0.000000863 40 1 -0.000000436 -0.000000568 -0.000000546 41 1 -0.000000186 0.000000210 -0.000000089 42 1 0.000000017 0.000001156 0.000000415 43 1 0.000000262 0.000001344 0.000000692 44 1 0.000000510 0.000000386 0.000000541 45 1 0.000000373 -0.000000025 0.000000339 46 1 -0.000000576 0.000000511 -0.000000306 47 1 -0.000000585 0.000000899 -0.000000167 48 1 -0.000000471 0.000000939 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000570 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 0.000000031 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= 6.82D-12 DEPred=-1.77D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00291 0.00324 0.00408 0.00692 Eigenvalues --- 0.00811 0.00962 0.01113 0.01377 0.01633 Eigenvalues --- 0.01806 0.01914 0.02050 0.02072 0.02079 Eigenvalues --- 0.02138 0.02150 0.02182 0.02188 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02425 Eigenvalues --- 0.02480 0.02501 0.03243 0.04627 0.04689 Eigenvalues --- 0.04956 0.05112 0.05480 0.05554 0.05596 Eigenvalues --- 0.05733 0.05973 0.06720 0.06867 0.07326 Eigenvalues --- 0.07441 0.08566 0.08585 0.09793 0.12728 Eigenvalues --- 0.15072 0.15551 0.15766 0.15898 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16064 0.16172 0.16851 0.18448 Eigenvalues --- 0.18992 0.19413 0.20689 0.22012 0.22208 Eigenvalues --- 0.22469 0.22931 0.23258 0.23458 0.23954 Eigenvalues --- 0.24443 0.24685 0.24884 0.24925 0.25041 Eigenvalues --- 0.25116 0.25309 0.25794 0.26085 0.27541 Eigenvalues --- 0.27793 0.29459 0.29770 0.30343 0.31224 Eigenvalues --- 0.32594 0.33605 0.34450 0.34509 0.34539 Eigenvalues --- 0.34675 0.34774 0.34822 0.35333 0.35353 Eigenvalues --- 0.35419 0.35480 0.35494 0.35496 0.35549 Eigenvalues --- 0.35683 0.35908 0.35975 0.36506 0.36852 Eigenvalues --- 0.40251 0.40373 0.41038 0.41868 0.42438 Eigenvalues --- 0.42991 0.44510 0.45511 0.45993 0.46734 Eigenvalues --- 0.46890 0.46964 0.47587 0.47779 0.48111 Eigenvalues --- 0.48416 0.48602 0.49335 0.51273 0.52209 Eigenvalues --- 0.52676 0.54014 0.54605 0.56571 0.59593 Eigenvalues --- 0.62890 0.68236 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.39131596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79845851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.718003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964414 7.976236 6.694770 2 9 0 -1.996086 10.814582 2.800335 3 9 0 2.385690 9.362139 -0.037209 4 8 0 1.081148 8.426682 4.478200 5 7 0 1.112103 11.203162 5.091036 6 7 0 2.121018 10.930800 5.943337 7 7 0 2.693644 12.620119 4.554217 8 7 0 -0.489476 7.380927 6.490349 9 7 0 3.765168 4.212875 11.971169 10 6 0 3.042562 11.805271 5.581961 11 6 0 1.470594 12.207291 4.271782 12 6 0 -0.110450 10.433803 5.115695 13 6 0 -0.055377 9.193667 4.183585 14 6 0 -1.352715 8.342371 4.378585 15 6 0 -1.365398 7.118354 3.455845 16 6 0 -1.475684 7.893885 5.808072 17 6 0 -2.183909 7.277354 8.050179 18 6 0 -0.864554 7.032013 7.769082 19 6 0 2.980330 4.693028 11.260701 20 6 0 0.123026 6.437689 8.679483 21 6 0 -0.115270 6.360997 10.059327 22 6 0 0.815517 5.787431 10.908887 23 6 0 2.015224 5.282786 10.387683 24 6 0 2.268779 5.360751 9.012031 25 6 0 1.328235 5.933676 8.171146 26 6 0 0.068231 9.646934 2.734247 27 6 0 1.184641 9.290391 1.977408 28 6 0 1.298778 9.721234 0.664973 29 6 0 0.334491 10.506833 0.054046 30 6 0 -0.784005 10.869546 0.796802 31 6 0 -0.896213 10.438661 2.108266 32 1 0 3.999140 11.860008 6.084385 33 1 0 0.817717 12.603258 3.506354 34 1 0 0.899808 7.981508 5.328989 35 1 0 -2.211588 8.976501 4.141966 36 1 0 -2.733916 7.069927 8.956938 37 1 0 -1.029143 6.767865 10.479563 38 1 0 0.623850 5.735040 11.975153 39 1 0 3.197249 4.970127 8.609476 40 1 0 1.519165 5.987818 7.105231 41 1 0 1.957985 8.676801 2.422377 42 1 0 0.457847 10.824859 -0.975038 43 1 0 -1.571151 11.482228 0.371391 44 1 0 -0.941245 11.084632 4.838252 45 1 0 -0.252092 10.109413 6.148105 46 1 0 -0.484078 6.498931 3.637851 47 1 0 -2.259476 6.515997 3.635503 48 1 0 -1.365064 7.426610 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915333 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634939 4.241069 4.792267 0.000000 5 N 5.440864 3.880612 5.595559 2.843478 0.000000 6 N 5.929225 5.180976 6.188511 3.081974 1.348521 7 N 7.626352 5.322560 5.638303 4.493422 2.190254 8 N 2.553723 5.260805 7.402756 2.758479 4.374084 9 N 9.342941 12.683801 13.138456 9.005816 10.160664 10 C 7.209966 5.840110 6.162421 4.059593 2.080916 11 C 6.591054 4.015304 5.244015 3.806216 1.344607 12 C 4.083898 3.010234 5.825083 2.419678 1.444700 13 C 4.031214 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002770 5.874932 2.437359 3.842790 15 C 3.712607 3.806516 5.595235 2.956775 5.049507 16 C 1.734743 4.224662 7.157743 2.930840 4.261701 17 C 1.713114 6.333098 9.520158 4.973992 5.918800 18 C 2.540691 6.346388 8.771075 4.069492 5.336440 19 C 8.183347 11.567884 12.239157 7.971787 9.161708 20 C 3.979761 7.629692 9.468514 4.746037 6.046896 21 C 4.695408 8.721517 10.825973 6.070210 7.045348 22 C 6.069393 9.946154 11.621575 6.956288 7.953961 23 C 6.759370 10.210741 11.200747 6.758593 7.995058 24 C 6.292596 9.301533 9.895126 5.600538 7.130629 25 C 4.977808 7.982479 8.958218 4.462509 6.107477 26 C 5.260601 2.372589 3.623905 2.357199 3.010975 27 C 6.418346 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834916 3.615025 2.350759 4.945468 5.144008 30 C 6.921811 2.342287 3.607605 4.795735 4.706057 31 C 5.601519 1.352775 4.066060 3.684372 3.676236 32 H 7.996708 6.915247 6.805622 4.783538 3.123007 33 H 6.773467 3.408125 5.051755 4.296239 2.134982 34 H 4.098487 4.775626 5.736730 0.977193 3.237398 35 H 2.843253 2.285817 6.224884 3.355214 4.111651 36 H 2.447842 7.243659 10.599966 6.037764 6.842565 37 H 4.419286 8.733925 11.357545 6.574296 7.300207 38 H 6.766169 10.809399 12.671099 7.978619 8.805102 39 H 7.118207 9.740354 9.732089 5.787322 7.455064 40 H 4.921866 7.361166 7.946782 3.611261 5.605577 41 H 6.555467 4.510836 2.588857 2.248957 3.770909 42 H 8.868624 4.502815 2.595313 5.989788 6.112971 43 H 7.363307 2.554621 4.507585 5.765148 5.436247 44 H 4.147529 2.310567 6.148625 3.359227 2.072243 45 H 3.493706 3.840097 6.765679 2.719870 2.043210 46 H 4.204670 4.648919 5.471709 2.621515 5.175841 47 H 3.462420 4.386880 6.570153 3.939622 5.954464 48 H 4.608784 3.468557 4.877593 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440213 6.428841 0.000000 9 N 9.174339 11.262375 7.627446 0.000000 10 C 1.320809 1.357195 5.733696 9.949302 0.000000 11 C 2.201494 1.321381 5.661952 11.333857 2.085491 12 C 2.431347 3.599747 3.369479 10.035831 3.469843 13 C 3.294093 4.408521 2.965743 10.002566 4.286391 14 C 4.605999 5.890925 2.475703 10.044541 5.723482 15 C 5.733887 6.924714 3.169290 10.357377 6.776257 16 C 4.709289 6.425942 1.304314 8.888202 5.980351 17 C 6.026512 8.034763 2.305407 7.756076 7.342352 18 C 5.239038 7.363631 1.377528 6.858528 6.544696 19 C 8.241515 10.387391 6.482331 1.162447 9.101426 20 C 5.627300 7.864371 2.461130 5.389824 6.850493 21 C 6.544116 8.796183 3.730669 4.829841 7.723913 22 C 7.267411 9.518131 4.875009 3.508292 8.339680 23 C 7.187730 9.398193 5.085758 2.591224 8.166590 24 C 6.361144 8.529422 4.248289 3.509031 7.341386 25 C 5.528371 7.723667 2.867697 4.831147 6.642170 26 C 4.020013 4.364048 4.422005 11.336538 4.649143 27 C 4.392759 4.472597 5.178355 11.502850 4.771718 28 C 5.477249 5.047317 6.527626 12.816208 5.617896 29 C 6.168887 5.503010 7.202514 13.906879 6.291059 30 C 5.910138 5.410797 6.683838 13.779432 6.198059 31 C 4.904452 4.860917 5.358901 12.560483 5.426612 32 H 2.100159 2.150233 6.354105 9.653373 1.081882 33 H 3.230262 2.148815 6.155138 12.277585 3.145610 34 H 3.250708 5.033372 1.907764 8.156681 4.390507 35 H 5.082882 6.124313 3.320607 10.941214 6.138535 36 H 6.896268 8.924517 3.349372 7.712745 8.196441 37 H 6.915988 9.122376 4.071967 5.633674 8.120390 38 H 8.100632 10.332407 5.833653 3.490685 9.141705 39 H 6.617869 8.673011 4.888209 3.492413 7.477230 40 H 5.113246 7.202394 2.520609 5.645557 6.203534 41 H 4.183808 4.542653 4.921153 10.694484 4.576745 42 H 7.116268 6.228516 8.275874 14.908420 7.115911 43 H 6.706920 6.081062 7.445290 14.692674 6.967119 44 H 3.259192 3.956112 4.080557 10.965851 4.116205 45 H 2.519574 4.185867 2.760094 9.209540 3.748492 46 H 5.634115 6.957484 2.985748 9.629452 6.661380 47 H 6.633649 7.914401 3.468595 10.539641 7.738005 48 H 6.077369 6.932109 4.175953 11.318638 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559822 1.532915 0.000000 16 C 5.444833 2.965541 2.519060 1.503228 2.479231 17 C 7.206661 4.782636 4.811804 3.912257 4.669384 18 C 6.668398 4.379648 4.264189 3.667534 4.343076 19 C 10.372485 8.959382 8.919465 8.913838 9.256530 20 C 7.384583 5.359480 5.276394 4.929842 5.474039 21 C 8.377935 6.405254 6.523186 6.142307 6.763312 22 C 9.257154 7.483800 7.588847 7.339877 7.878806 23 C 9.254709 7.671071 7.620579 7.537462 7.927692 24 C 8.365534 6.824810 6.588387 6.593489 6.867868 25 C 7.388068 5.626433 5.333158 5.231904 5.558164 26 C 3.299403 2.514436 1.523585 2.534723 2.994949 27 C 3.722127 3.582387 2.532631 3.619747 3.661451 28 C 4.383956 4.722564 3.806927 4.766822 4.654223 29 C 4.687385 5.081692 4.350803 5.121835 5.093491 30 C 4.352961 4.392765 3.848346 4.420319 4.634649 31 C 3.662053 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211672 6.627660 7.626977 33 H 1.081165 2.856222 3.584166 4.860733 5.903619 34 H 4.393259 2.660802 1.921889 2.471304 3.063472 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125337 5.740504 5.871094 4.948550 5.668969 37 H 8.623954 6.561569 6.817043 6.309176 7.040492 38 H 10.096976 8.346840 8.551724 8.271205 8.857159 39 H 8.612402 7.280051 6.928663 7.069274 7.210585 40 H 6.834664 5.136213 4.614397 4.607191 4.787152 41 H 4.015247 3.823538 2.724450 3.859964 3.813356 42 H 5.519592 6.129675 5.434664 6.172695 6.057650 43 H 4.999098 5.073585 4.697649 5.095490 5.347858 44 H 2.719967 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732217 4.175422 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762421 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240688 5.749563 10.282117 6.756337 27 C 4.868423 7.230353 6.545454 10.513790 7.360893 28 C 6.122770 8.523083 7.898119 11.848204 8.740505 29 C 6.573663 8.983876 8.545985 12.899221 9.539434 30 C 5.869055 8.214321 7.959010 12.720566 9.088494 31 C 4.527718 6.852617 6.606897 11.480721 7.760638 32 H 6.766105 7.943247 7.057143 8.899316 7.152645 33 H 5.721519 7.617176 7.213852 11.286210 8.078248 34 H 2.424903 4.172532 3.157304 7.094215 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685732 4.591233 2.151710 41 H 4.885281 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050782 9.622581 13.916738 10.609860 43 H 6.514815 8.776117 8.661958 13.615664 9.866205 44 H 3.377431 5.133815 5.001936 9.873156 6.122238 45 H 2.553696 3.920506 3.531723 8.119386 4.475505 46 H 2.763881 4.792078 4.182823 8.565702 5.078422 47 H 2.689417 4.480484 4.393011 9.429869 5.578904 48 H 3.434331 5.703759 5.399353 10.233987 6.521535 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022841 7.913555 6.703415 27 C 8.694167 9.600953 9.353261 8.130397 7.046315 28 C 10.076935 10.983903 10.711873 9.467212 8.407681 29 C 10.839552 11.846169 11.700409 10.510429 9.369557 30 C 10.323207 11.429813 11.446946 10.351633 9.121695 31 C 8.969760 10.100242 10.178814 9.135881 7.874108 32 H 7.935216 8.383762 8.106426 7.335230 6.827131 33 H 9.098228 10.062455 10.118104 9.212598 8.155013 34 H 5.102209 5.996361 5.841031 4.723055 3.529168 35 H 6.800777 8.069991 8.397527 7.540880 6.166313 36 H 2.928336 4.248927 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245262 9.037397 8.658448 7.383517 6.400755 42 H 11.916868 12.912447 12.737795 11.527250 10.408359 43 H 11.054533 12.213342 12.313459 11.264023 10.001453 44 H 7.089047 8.246161 8.555602 7.777371 6.541488 45 H 5.419133 6.518004 6.812568 6.091523 4.901725 46 H 6.433537 7.420454 7.299709 6.144549 4.914749 47 H 6.774006 7.930227 8.086149 7.123674 5.812299 48 H 7.826130 8.928371 8.927822 7.816183 6.534722 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619001 5.602821 6.421553 7.185104 7.198474 33 H 3.146066 3.667069 4.075651 4.067792 3.593459 34 H 3.193408 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039581 4.996677 5.053269 4.100212 36 H 7.294854 8.306588 9.594204 10.024417 9.210162 37 H 8.335658 9.140603 10.510366 11.159336 10.518543 38 H 10.050173 10.625908 12.011055 12.843929 12.381468 39 H 8.135207 8.166982 9.449462 10.585172 10.568415 40 H 5.882163 6.108475 7.447408 8.458377 8.302538 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990378 4.928774 4.984975 4.050223 45 H 3.459902 4.486614 5.711446 6.135109 5.431130 46 H 3.321366 3.651568 4.732845 5.438473 5.221474 47 H 4.004155 4.723186 5.635492 5.956700 5.402651 48 H 2.662884 3.187418 3.923987 4.232600 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464846 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021877 4.968834 0.000000 35 H 2.829145 7.117637 4.768025 3.475603 0.000000 36 H 7.850467 8.748170 8.540534 5.215069 5.204979 37 H 9.141719 8.398282 9.278381 5.632246 6.814792 38 H 11.035855 9.143793 10.905529 7.020988 8.938993 39 H 9.430112 7.381705 9.485184 5.010813 8.078687 40 H 7.114331 6.455619 7.563596 2.741065 5.624205 41 H 3.368866 5.263974 4.229927 3.170420 4.520193 42 H 3.389600 7.965410 4.834779 6.929699 6.060202 43 H 2.135722 7.988064 4.097731 6.552744 4.572315 44 H 2.805731 5.153782 2.678456 3.641384 2.557889 45 H 4.104095 4.598001 3.787162 2.554565 3.024518 46 H 4.246287 7.404453 6.242978 2.640666 3.062152 47 H 4.424730 8.586370 6.822063 3.872555 2.512544 48 H 3.062972 7.870791 5.724487 3.738018 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802569 10.084116 7.318155 5.417777 42 H 11.087426 12.242477 13.915504 11.560498 9.477030 43 H 9.722759 11.166653 13.133754 11.533046 9.224055 44 H 6.024542 7.103984 9.055552 8.290744 6.096747 45 H 4.825710 5.525512 7.338727 6.660973 4.587045 46 H 5.803490 6.868657 8.445214 6.372320 4.036947 47 H 5.371182 6.958327 8.858511 7.543604 5.157141 48 H 6.700479 8.105884 9.917540 8.081694 5.697173 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984921 4.528544 0.000000 45 H 4.562659 7.194097 6.082348 1.772484 0.000000 46 H 3.490583 6.393717 6.056793 4.762207 4.403495 47 H 4.891597 6.870752 5.982614 4.904769 4.822385 48 H 3.550472 5.129572 4.542704 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693291755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000007 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 0.000000420 0.000000150 2 9 0.000000332 0.000000996 0.000000600 3 9 -0.000000217 0.000000547 -0.000000023 4 8 -0.000000081 0.000000008 -0.000000084 5 7 0.000000376 -0.000000056 0.000000385 6 7 0.000000725 -0.000000516 0.000000508 7 7 0.000000747 -0.000000482 0.000000611 8 7 -0.000000144 0.000000030 -0.000000334 9 7 -0.000000485 -0.000001918 -0.000001086 10 6 0.000000727 -0.000000525 0.000000292 11 6 0.000000867 0.000000098 0.000000512 12 6 0.000000309 0.000000089 0.000000314 13 6 0.000000064 0.000000357 0.000000124 14 6 -0.000000150 0.000000483 0.000000167 15 6 -0.000000445 0.000000787 -0.000000094 16 6 -0.000000270 0.000000457 -0.000000024 17 6 -0.000000189 0.000000081 -0.000000081 18 6 -0.000000152 -0.000000167 -0.000000011 19 6 -0.000000278 -0.000001711 -0.000000807 20 6 -0.000000182 -0.000000566 -0.000000372 21 6 -0.000000135 -0.000000760 -0.000000334 22 6 -0.000000227 -0.000001102 -0.000000529 23 6 -0.000000388 -0.000001237 -0.000000731 24 6 -0.000000407 -0.000001055 -0.000000778 25 6 -0.000000358 -0.000000713 -0.000000575 26 6 0.000000047 0.000000567 0.000000218 27 6 -0.000000112 0.000000443 0.000000093 28 6 -0.000000139 0.000000697 0.000000135 29 6 0.000000066 0.000000987 0.000000354 30 6 0.000000153 0.000001113 0.000000544 31 6 0.000000140 0.000000872 0.000000446 32 1 0.000000742 -0.000000941 0.000000325 33 1 0.000000753 0.000000237 0.000000751 34 1 -0.000000083 -0.000000148 -0.000000093 35 1 0.000000024 0.000000785 0.000000284 36 1 -0.000000069 -0.000000004 -0.000000023 37 1 -0.000000011 -0.000000649 -0.000000222 38 1 -0.000000123 -0.000001277 -0.000000537 39 1 -0.000000511 -0.000001185 -0.000000869 40 1 -0.000000412 -0.000000543 -0.000000572 41 1 -0.000000217 0.000000194 -0.000000093 42 1 0.000000014 0.000001158 0.000000413 43 1 0.000000259 0.000001364 0.000000682 44 1 0.000000514 0.000000398 0.000000610 45 1 0.000000423 0.000000034 0.000000342 46 1 -0.000000584 0.000000522 -0.000000319 47 1 -0.000000563 0.000000901 -0.000000184 48 1 -0.000000469 0.000000929 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 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= 2.73D-11 DEPred=-3.72D-12 R=-7.34D+00 Trust test=-7.34D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00300 0.00324 0.00411 0.00708 Eigenvalues --- 0.00825 0.00952 0.01103 0.01380 0.01633 Eigenvalues --- 0.01807 0.01916 0.02050 0.02068 0.02079 Eigenvalues --- 0.02139 0.02149 0.02182 0.02187 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02231 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02294 0.02421 Eigenvalues --- 0.02481 0.02501 0.03237 0.04624 0.04688 Eigenvalues --- 0.04903 0.05105 0.05481 0.05556 0.05596 Eigenvalues --- 0.05708 0.05968 0.06722 0.06854 0.07314 Eigenvalues --- 0.07446 0.08558 0.08582 0.09793 0.12737 Eigenvalues --- 0.15116 0.15548 0.15765 0.15877 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16064 0.16176 0.16876 0.18359 Eigenvalues --- 0.18946 0.19426 0.20687 0.22008 0.22128 Eigenvalues --- 0.22401 0.22933 0.23254 0.23453 0.23958 Eigenvalues --- 0.24417 0.24683 0.24895 0.24922 0.25041 Eigenvalues --- 0.25116 0.25315 0.25797 0.26046 0.27572 Eigenvalues --- 0.27806 0.29469 0.29773 0.30347 0.31222 Eigenvalues --- 0.32602 0.33613 0.34447 0.34509 0.34540 Eigenvalues --- 0.34670 0.34761 0.34821 0.35334 0.35354 Eigenvalues --- 0.35419 0.35480 0.35493 0.35496 0.35552 Eigenvalues --- 0.35683 0.35909 0.35973 0.36516 0.36853 Eigenvalues --- 0.40241 0.40372 0.41064 0.41872 0.42440 Eigenvalues --- 0.42995 0.44500 0.45513 0.45937 0.46731 Eigenvalues --- 0.46848 0.46964 0.47596 0.47766 0.48111 Eigenvalues --- 0.48446 0.48637 0.49209 0.51225 0.52239 Eigenvalues --- 0.52641 0.54013 0.54616 0.56581 0.59587 Eigenvalues --- 0.62900 0.68227 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.24035220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81538195D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91256 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00001 -0.00001 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00001 0.00001 -3.10828 D13 0.04395 0.00000 0.00000 0.00001 0.00001 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57520 0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 0.00000 0.00000 -0.00001 -0.00001 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 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D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.626238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.976206 6.694760 2 9 0 -1.996081 10.814601 2.800347 3 9 0 2.385669 9.362123 -0.037220 4 8 0 1.081142 8.426675 4.478195 5 7 0 1.112118 11.203149 5.091040 6 7 0 2.121025 10.930782 5.943348 7 7 0 2.693681 12.620079 4.554214 8 7 0 -0.489480 7.380935 6.490350 9 7 0 3.765185 4.212925 11.971179 10 6 0 3.042582 11.805237 5.581968 11 6 0 1.470627 12.207264 4.271777 12 6 0 -0.110443 10.433802 5.115698 13 6 0 -0.055380 9.193667 4.183585 14 6 0 -1.352722 8.342377 4.378586 15 6 0 -1.365414 7.118364 3.455841 16 6 0 -1.475691 7.893885 5.808071 17 6 0 -2.183922 7.277323 8.050168 18 6 0 -0.864561 7.032005 7.769078 19 6 0 2.980343 4.693067 11.260708 20 6 0 0.123023 6.437691 8.679481 21 6 0 -0.115292 6.360962 10.059320 22 6 0 0.815500 5.787407 10.908883 23 6 0 2.015231 5.282811 10.387687 24 6 0 2.268804 5.360813 9.012041 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068226 9.646936 2.734247 27 6 0 1.184629 9.290383 1.977402 28 6 0 1.298764 9.721228 0.664968 29 6 0 0.334482 10.506837 0.054047 30 6 0 -0.784007 10.869559 0.796808 31 6 0 -0.896214 10.438672 2.108272 32 1 0 3.999159 11.859967 6.084396 33 1 0 0.817759 12.603232 3.506342 34 1 0 0.899803 7.981504 5.328986 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733933 7.069882 8.956922 37 1 0 -1.029185 6.767792 10.479551 38 1 0 0.623818 5.734988 11.975145 39 1 0 3.197293 4.970227 8.609492 40 1 0 1.519200 5.987894 7.105242 41 1 0 1.957969 8.676785 2.422367 42 1 0 0.457836 10.824864 -0.975037 43 1 0 -1.571150 11.482249 0.371402 44 1 0 -0.941233 11.084638 4.838258 45 1 0 -0.252085 10.109411 6.148107 46 1 0 -0.484095 6.498938 3.637841 47 1 0 -2.259493 6.516010 3.635500 48 1 0 -1.365083 7.426625 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440892 3.880611 5.595566 2.843473 0.000000 6 N 5.929247 5.180977 6.188531 3.081976 1.348521 7 N 7.626381 5.322562 5.638300 4.493406 2.190254 8 N 2.553722 5.260802 7.402753 2.758477 4.374072 9 N 9.342942 12.683788 13.138453 9.005808 10.160626 10 C 7.209990 5.840112 6.162436 4.059586 2.080916 11 C 6.591085 4.015306 5.244005 3.806200 1.344607 12 C 4.083925 3.010231 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874929 2.437359 3.842790 15 C 3.712592 3.806518 5.595225 2.956776 5.049505 16 C 1.734742 4.224665 7.157740 2.930841 4.261703 17 C 1.713113 6.333107 9.520157 4.973997 5.918820 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567874 12.239154 7.971780 9.161672 20 C 3.979761 7.629690 9.468513 4.746035 6.046884 21 C 4.695407 8.721523 10.825982 6.070221 7.045362 22 C 6.069392 9.946156 11.621583 6.956295 7.953964 23 C 6.759370 10.210733 11.200745 6.758587 7.995029 24 C 6.292598 9.301516 9.895113 5.600519 7.130572 25 C 4.977809 7.982464 8.958204 4.462489 6.107425 26 C 5.260608 2.372589 3.623905 2.357199 3.010976 27 C 6.418349 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144012 30 C 6.921818 2.342287 3.607605 4.795735 4.706059 31 C 5.601529 1.352774 4.066060 3.684372 3.676238 32 H 7.996729 6.915250 6.805642 4.783534 3.123007 33 H 6.773501 3.408126 5.051729 4.296219 2.134982 34 H 4.098493 4.775626 5.736730 0.977193 3.237390 35 H 2.843256 2.285819 6.224881 3.355215 4.111652 36 H 2.447841 7.243671 10.599966 6.037771 6.842590 37 H 4.419284 8.733942 11.357564 6.574317 7.300249 38 H 6.766167 10.809406 12.671114 7.978632 8.805119 39 H 7.118209 9.740329 9.732065 5.787291 7.454983 40 H 4.921869 7.361143 7.946756 3.611221 5.605498 41 H 6.555466 4.510836 2.588858 2.248957 3.770914 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363316 2.554622 4.507585 5.765148 5.436249 44 H 4.147561 2.310564 6.148627 3.359228 2.072244 45 H 3.493736 3.840093 6.765682 2.719871 2.043209 46 H 4.204656 4.648919 5.471695 2.621514 5.175837 47 H 3.462395 4.386884 6.570142 3.939622 5.954463 48 H 4.608770 3.468557 4.877584 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440198 6.428823 0.000000 9 N 9.174290 11.262315 7.627447 0.000000 10 C 1.320809 1.357195 5.733679 9.949240 0.000000 11 C 2.201495 1.321381 5.661938 11.333810 2.085491 12 C 2.431346 3.599747 3.369471 10.035807 3.469843 13 C 3.294097 4.408514 2.965739 10.002556 4.286390 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733888 6.924705 3.169298 10.357394 6.776254 16 C 4.709290 6.425942 1.304314 8.888203 5.980350 17 C 6.026527 8.034784 2.305407 7.756077 7.342368 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241470 10.387337 6.482331 1.162447 9.101370 20 C 5.627282 7.864352 2.461130 5.389824 6.850472 21 C 6.544127 8.796196 3.730671 4.829841 7.723923 22 C 7.267409 9.518129 4.875011 3.508292 8.339676 23 C 7.187691 9.398149 5.085758 2.591224 8.166543 24 C 6.361074 8.529343 4.248288 3.509031 7.341303 25 C 5.528307 7.723598 2.867695 4.831147 6.642097 26 C 4.020022 4.364043 4.422003 11.336529 4.649147 27 C 4.392775 4.472591 5.178352 11.502844 4.771726 28 C 5.477265 5.047314 6.527624 12.816203 5.617908 29 C 6.168900 5.503010 7.202512 13.906872 6.291069 30 C 5.910147 5.410798 6.683836 13.779423 6.198067 31 C 4.904459 4.860917 5.358899 12.560474 5.426617 32 H 2.100158 2.150233 6.354086 9.653300 1.081882 33 H 3.230262 2.148814 6.155126 12.277542 3.145609 34 H 3.250702 5.033354 1.907762 8.156674 4.390494 35 H 5.082883 6.124314 3.320606 10.941212 6.138535 36 H 6.896288 8.924545 3.349373 7.712748 8.196464 37 H 6.916028 9.122424 4.071972 5.633674 8.120435 38 H 8.100646 10.332426 5.833656 3.490685 9.141721 39 H 6.617770 8.672897 4.888207 3.492413 7.477112 40 H 5.113152 7.202293 2.520605 5.645557 6.203429 41 H 4.183826 4.542644 4.921150 10.694479 4.576754 42 H 7.116282 6.228517 8.275872 14.908414 7.115923 43 H 6.706926 6.081066 7.445288 14.692664 6.967126 44 H 3.259191 3.956117 4.080552 10.965828 4.116206 45 H 2.519570 4.185867 2.760085 9.209515 3.748490 46 H 5.634116 6.957469 2.985759 9.629474 6.661374 47 H 6.633650 7.914394 3.468603 10.539663 7.738001 48 H 6.077373 6.932101 4.175960 11.318655 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206684 4.782655 4.811812 3.912256 4.669376 18 C 6.668398 4.379651 4.264190 3.667535 4.343078 19 C 10.372443 8.959361 8.919456 8.913839 9.256545 20 C 7.384570 5.359474 5.276392 4.929843 5.474046 21 C 8.377950 6.405268 6.523195 6.142311 6.763313 22 C 9.257156 7.483806 7.588851 7.339879 7.878811 23 C 9.254675 7.671054 7.620571 7.537463 7.927705 24 C 8.365470 6.824773 6.588368 6.593488 6.867888 25 C 7.388011 5.626398 5.333138 5.231903 5.558182 26 C 3.299395 2.514436 1.523585 2.534722 2.994945 27 C 3.722116 3.582390 2.532631 3.619744 3.661443 28 C 4.383947 4.722566 3.806927 4.766820 4.654215 29 C 4.687379 5.081693 4.350804 5.121834 5.093485 30 C 4.352957 4.392764 3.848346 4.420319 4.634646 31 C 3.662049 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211672 6.627658 7.626974 33 H 1.081165 2.856224 3.584155 4.860728 5.903606 34 H 4.393243 2.660800 1.921889 2.471307 3.063477 35 H 4.900340 2.736176 2.167519 1.093514 2.153953 36 H 8.125368 5.740528 5.871103 4.948550 5.668958 37 H 8.624001 6.561604 6.817064 6.309182 7.040487 38 H 10.096996 8.346856 8.551735 8.271208 8.857161 39 H 8.612309 7.279998 6.928634 7.069271 7.210610 40 H 6.834577 5.136158 4.614364 4.607187 4.787179 41 H 4.015234 3.823541 2.724450 3.859960 3.813346 42 H 5.519586 6.129676 5.434664 6.172693 6.057644 43 H 4.999098 5.073583 4.697649 5.095491 5.347857 44 H 2.719974 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732217 4.175423 46 H 6.066944 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267317 1.428777 2.798601 24 C 5.541040 4.942164 3.762422 2.451260 2.423765 25 C 4.157944 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240694 5.749563 10.282110 6.756335 27 C 4.868422 7.230355 6.545453 10.513785 7.360891 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573662 8.983879 8.545985 12.899215 9.539432 30 C 5.869056 8.214326 7.959011 12.720558 9.088492 31 C 4.527720 6.852624 6.606898 11.480712 7.760636 32 H 6.766102 7.943260 7.057134 8.899250 7.152620 33 H 5.721523 7.617201 7.213855 11.286172 8.078238 34 H 2.424906 4.172537 3.157306 7.094208 3.769955 35 H 2.118849 4.261691 4.330301 9.796964 5.699564 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825990 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779527 4.033439 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638044 10.050784 9.622581 13.916732 10.609859 43 H 6.514817 8.776124 8.661960 13.615655 9.866203 44 H 3.377438 5.133838 5.001942 9.873136 6.122234 45 H 2.553701 3.920530 3.531728 8.119364 4.475499 46 H 2.763881 4.792069 4.182826 8.565723 5.078433 47 H 2.689415 4.480469 4.393011 9.429889 5.578912 48 H 3.434330 5.703752 5.399355 10.234003 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030442 9.070780 9.022835 7.913538 6.703399 27 C 8.694176 9.600960 9.353257 8.130381 7.046299 28 C 10.076944 10.983910 10.711869 9.467197 8.407667 29 C 10.839560 11.846174 11.700405 10.510415 9.369543 30 C 10.323214 11.429818 11.446940 10.351618 9.121681 31 C 8.969767 10.100246 10.178808 9.135864 7.874092 32 H 7.935224 8.383754 8.106371 7.335137 6.827051 33 H 9.098245 10.062459 10.118074 9.212540 8.154962 34 H 5.102219 5.996367 5.841025 4.723037 3.529148 35 H 6.800779 8.069992 8.397525 7.540876 6.166310 36 H 2.928332 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037405 8.658444 7.383501 6.400739 42 H 11.916876 12.912453 12.737791 11.527237 10.408346 43 H 11.054541 12.213346 12.313453 11.264008 10.001439 44 H 7.089061 8.246166 8.555585 7.777337 6.541458 45 H 5.419149 6.518009 6.812549 6.091484 4.901688 46 H 6.433541 7.420463 7.299728 6.144576 4.914774 47 H 6.774002 7.930229 8.086166 7.123703 5.812326 48 H 7.826133 8.928377 8.927836 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602833 6.421569 7.185118 7.198484 33 H 3.146048 3.667045 4.075626 4.067772 3.593445 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039578 4.996675 5.053268 4.100212 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335678 9.140622 10.510385 11.159354 10.518561 38 H 10.050184 10.625921 12.011068 12.843941 12.381478 39 H 8.135180 8.166956 9.449438 10.585148 10.568391 40 H 5.882134 6.108445 7.447382 8.458353 8.302514 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984975 4.050222 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438465 5.221469 47 H 4.004152 4.723178 5.635484 5.956695 5.402649 48 H 2.662881 3.187411 3.923979 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464853 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850475 8.748191 8.540568 5.215075 5.204981 37 H 9.141737 8.398326 9.278428 5.632265 6.814796 38 H 11.035865 9.143807 10.905550 7.020999 8.938995 39 H 9.430087 7.381572 9.485098 5.010785 8.078682 40 H 7.114306 6.455506 7.563517 2.741025 5.624200 41 H 3.368866 5.263987 4.229902 3.170420 4.520190 42 H 3.389600 7.965426 4.834759 6.929700 6.060200 43 H 2.135722 7.988073 4.097723 6.552745 4.572316 44 H 2.805730 5.153782 2.678466 3.641383 2.557893 45 H 4.104093 4.597998 3.787167 2.554563 3.024516 46 H 4.246284 7.404447 6.242959 2.640673 3.062152 47 H 4.424730 8.586367 6.822055 3.872560 2.512546 48 H 3.062970 7.870792 5.724471 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305607 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301484 4.958980 4.305259 0.000000 40 H 4.763251 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802588 10.084130 7.318128 5.417745 42 H 11.087429 12.242494 13.915516 11.560475 9.477007 43 H 9.722767 11.166670 13.133763 11.533022 9.224033 44 H 6.024569 7.104019 9.055567 8.290695 6.096699 45 H 4.825737 5.525551 7.338743 6.660919 4.586988 46 H 5.803479 6.868654 8.445219 6.372353 4.036982 47 H 5.371163 6.958311 8.858507 7.543643 5.157183 48 H 6.700468 8.105881 9.917544 8.081719 5.697197 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984921 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490569 6.393709 6.056790 4.762208 4.403496 47 H 4.891587 6.870746 5.982615 4.904773 4.822386 48 H 3.550464 5.129566 4.542702 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724298 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9698001712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000004 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 0.000000526 0.000000104 2 9 0.000000228 0.000001014 0.000000604 3 9 -0.000000238 0.000000582 -0.000000002 4 8 -0.000000129 0.000000023 -0.000000191 5 7 0.000000551 -0.000000089 0.000000300 6 7 0.000000614 -0.000000437 0.000000379 7 7 0.000000777 -0.000000339 0.000000529 8 7 -0.000000363 0.000000098 -0.000000156 9 7 -0.000000496 -0.000001922 -0.000001097 10 6 0.000000701 -0.000000698 0.000000395 11 6 0.000000742 0.000000039 0.000000721 12 6 0.000000378 0.000000005 0.000000413 13 6 0.000000090 0.000000399 0.000000158 14 6 -0.000000098 0.000000622 0.000000104 15 6 -0.000000439 0.000000656 -0.000000160 16 6 0.000000202 0.000000207 0.000000044 17 6 -0.000000015 0.000000127 -0.000000010 18 6 -0.000000156 -0.000000275 -0.000000195 19 6 -0.000000335 -0.000001693 -0.000000847 20 6 -0.000000198 -0.000000541 -0.000000302 21 6 -0.000000115 -0.000000752 -0.000000441 22 6 -0.000000093 -0.000001120 -0.000000593 23 6 -0.000000421 -0.000001233 -0.000000719 24 6 -0.000000465 -0.000001076 -0.000000717 25 6 -0.000000347 -0.000000714 -0.000000521 26 6 0.000000062 0.000000521 0.000000271 27 6 -0.000000118 0.000000486 0.000000070 28 6 -0.000000110 0.000000642 0.000000220 29 6 0.000000007 0.000001003 0.000000343 30 6 0.000000173 0.000001107 0.000000436 31 6 0.000000258 0.000000862 0.000000490 32 1 0.000000775 -0.000000893 0.000000339 33 1 0.000000723 0.000000250 0.000000708 34 1 -0.000000197 -0.000000047 -0.000000101 35 1 -0.000000018 0.000000808 0.000000274 36 1 -0.000000012 0.000000031 -0.000000027 37 1 -0.000000007 -0.000000606 -0.000000222 38 1 -0.000000097 -0.000001262 -0.000000533 39 1 -0.000000535 -0.000001224 -0.000000858 40 1 -0.000000455 -0.000000578 -0.000000550 41 1 -0.000000175 0.000000221 -0.000000104 42 1 0.000000015 0.000001156 0.000000427 43 1 0.000000249 0.000001354 0.000000694 44 1 0.000000554 0.000000407 0.000000509 45 1 0.000000389 0.000000009 0.000000358 46 1 -0.000000607 0.000000524 -0.000000319 47 1 -0.000000604 0.000000886 -0.000000173 48 1 -0.000000474 0.000000936 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000044 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= -8.96D-11 DEPred=-1.63D-11 R= 5.51D+00 Trust test= 5.51D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00293 0.00324 0.00409 0.00698 Eigenvalues --- 0.00817 0.00959 0.01106 0.01377 0.01634 Eigenvalues --- 0.01807 0.01915 0.02049 0.02071 0.02079 Eigenvalues --- 0.02139 0.02150 0.02182 0.02188 0.02193 Eigenvalues --- 0.02197 0.02211 0.02218 0.02231 0.02237 Eigenvalues --- 0.02245 0.02262 0.02271 0.02294 0.02424 Eigenvalues --- 0.02481 0.02501 0.03243 0.04629 0.04687 Eigenvalues --- 0.04943 0.05120 0.05483 0.05554 0.05596 Eigenvalues --- 0.05739 0.05970 0.06723 0.06864 0.07330 Eigenvalues --- 0.07442 0.08564 0.08582 0.09805 0.12729 Eigenvalues --- 0.15085 0.15555 0.15773 0.15883 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16022 0.16065 0.16173 0.16855 0.18412 Eigenvalues --- 0.18996 0.19417 0.20754 0.22011 0.22195 Eigenvalues --- 0.22422 0.22937 0.23258 0.23459 0.23953 Eigenvalues --- 0.24441 0.24678 0.24887 0.24924 0.25039 Eigenvalues --- 0.25112 0.25321 0.25796 0.26076 0.27531 Eigenvalues --- 0.27799 0.29467 0.29770 0.30343 0.31215 Eigenvalues --- 0.32619 0.33607 0.34451 0.34510 0.34542 Eigenvalues --- 0.34674 0.34756 0.34820 0.35336 0.35360 Eigenvalues --- 0.35419 0.35480 0.35494 0.35496 0.35555 Eigenvalues --- 0.35684 0.35911 0.35973 0.36513 0.36850 Eigenvalues --- 0.40242 0.40385 0.41075 0.41874 0.42444 Eigenvalues --- 0.42998 0.44495 0.45512 0.45968 0.46729 Eigenvalues --- 0.46868 0.46964 0.47587 0.47760 0.48111 Eigenvalues --- 0.48445 0.48631 0.49287 0.51220 0.52204 Eigenvalues --- 0.52670 0.54016 0.54592 0.56558 0.59598 Eigenvalues --- 0.62917 0.68243 1.26467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.25034268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82791975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.307039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976224 6.694766 2 9 0 -1.996084 10.814589 2.800340 3 9 0 2.385684 9.362135 -0.037212 4 8 0 1.081147 8.426679 4.478198 5 7 0 1.112108 11.203158 5.091036 6 7 0 2.121023 10.930794 5.943336 7 7 0 2.693652 12.620111 4.554215 8 7 0 -0.489476 7.380929 6.490349 9 7 0 3.765171 4.212889 11.971174 10 6 0 3.042568 11.805262 5.581958 11 6 0 1.470600 12.207286 4.271782 12 6 0 -0.110447 10.433802 5.115697 13 6 0 -0.055377 9.193667 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365402 7.118356 3.455843 16 6 0 -1.475685 7.893884 5.808072 17 6 0 -2.183913 7.277342 8.050175 18 6 0 -0.864556 7.032009 7.769080 19 6 0 2.980333 4.693039 11.260705 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360990 10.059326 22 6 0 0.815513 5.787427 10.908887 23 6 0 2.015226 5.282793 10.387686 24 6 0 2.268785 5.360766 9.012035 25 6 0 1.328239 5.933687 8.171149 26 6 0 0.068231 9.646935 2.734247 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721233 0.664971 29 6 0 0.334489 10.506835 0.054047 30 6 0 -0.784005 10.869551 0.796805 31 6 0 -0.896212 10.438665 2.108269 32 1 0 3.999148 11.859998 6.084381 33 1 0 0.817723 12.603255 3.506355 34 1 0 0.899807 7.981506 5.328988 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733921 7.069910 8.956932 37 1 0 -1.029153 6.767850 10.479560 38 1 0 0.623842 5.735031 11.975152 39 1 0 3.197259 4.970150 8.609482 40 1 0 1.519173 5.987834 7.105234 41 1 0 1.957981 8.676796 2.422374 42 1 0 0.457844 10.824862 -0.975037 43 1 0 -1.571150 11.482236 0.371396 44 1 0 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6.333101 9.520158 4.973994 5.918808 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567881 12.239159 7.971787 9.161699 20 C 3.979761 7.629691 9.468515 4.746037 6.046894 21 C 4.695408 8.721517 10.825976 6.070213 7.045351 22 C 6.069392 9.946153 11.621577 6.956290 7.953961 23 C 6.759370 10.210739 11.200748 6.758592 7.995051 24 C 6.292596 9.301529 9.895125 5.600535 7.130616 25 C 4.977808 7.982476 8.958216 4.462505 6.107466 26 C 5.260603 2.372589 3.623905 2.357199 3.010974 27 C 6.418347 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834917 3.615025 2.350759 4.945468 5.144008 30 C 6.921813 2.342287 3.607605 4.795735 4.706056 31 C 5.601522 1.352775 4.066060 3.684372 3.676235 32 H 7.996719 6.915245 6.805622 4.783538 3.123007 33 H 6.773475 3.408122 5.051754 4.296237 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599966 6.037767 6.842575 37 H 4.419286 8.733927 11.357550 6.574301 7.300216 38 H 6.766168 10.809399 12.671103 7.978623 8.805105 39 H 7.118208 9.740349 9.732086 5.787316 7.455046 40 H 4.921866 7.361162 7.946778 3.611253 5.605560 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112971 43 H 7.363309 2.554621 4.507585 5.765148 5.436246 44 H 4.147538 2.310566 6.148627 3.359227 2.072243 45 H 3.493717 3.840096 6.765680 2.719870 2.043210 46 H 4.204665 4.648920 5.471705 2.621515 5.175841 47 H 3.462411 4.386882 6.570150 3.939622 5.954464 48 H 4.608779 3.468558 4.877591 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428837 0.000000 9 N 9.174328 11.262363 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949290 0.000000 11 C 2.201495 1.321381 5.661949 11.333847 2.085490 12 C 2.431347 3.599747 3.369475 10.035823 3.469843 13 C 3.294094 4.408520 2.965741 10.002564 4.286391 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733887 6.924713 3.169293 10.357384 6.776257 16 C 4.709292 6.425943 1.304314 8.888202 5.980353 17 C 6.026521 8.034772 2.305407 7.756076 7.342361 18 C 5.239041 7.363632 1.377528 6.858528 6.544698 19 C 8.241505 10.387380 6.482332 1.162447 9.101415 20 C 5.627298 7.864368 2.461130 5.389824 6.850491 21 C 6.544120 8.796188 3.730669 4.829842 7.723918 22 C 7.267411 9.518132 4.875010 3.508292 8.339681 23 C 7.187722 9.398185 5.085758 2.591224 8.166581 24 C 6.361129 8.529406 4.248289 3.509031 7.341369 25 C 5.528357 7.723654 2.867697 4.831147 6.642156 26 C 4.020013 4.364046 4.422005 11.336536 4.649142 27 C 4.392761 4.472596 5.178354 11.502850 4.771718 28 C 5.477250 5.047315 6.527625 12.816208 5.617896 29 C 6.168887 5.503008 7.202513 13.906878 6.291058 30 C 5.910138 5.410794 6.683837 13.779430 6.198057 31 C 4.904451 4.860914 5.358900 12.560481 5.426611 32 H 2.100159 2.150233 6.354102 9.653359 1.081882 33 H 3.230262 2.148814 6.155134 12.277575 3.145609 34 H 3.250706 5.033369 1.907764 8.156680 4.390505 35 H 5.082883 6.124312 3.320606 10.941214 6.138535 36 H 6.896279 8.924528 3.349373 7.712745 8.196453 37 H 6.915999 9.122387 4.071968 5.633674 8.120403 38 H 8.100636 10.332412 5.833654 3.490685 9.141711 39 H 6.617846 8.672988 4.888210 3.492413 7.477205 40 H 5.113226 7.202374 2.520609 5.645557 6.203513 41 H 4.183810 4.542653 4.921153 10.694484 4.576746 42 H 7.116268 6.228514 8.275874 14.908420 7.115910 43 H 6.706919 6.081059 7.445289 14.692672 6.967116 44 H 3.259192 3.956112 4.080553 10.965842 4.116205 45 H 2.519574 4.185867 2.760090 9.209531 3.748492 46 H 5.634116 6.957483 2.985752 9.629460 6.661380 47 H 6.633650 7.914400 3.468598 10.539649 7.738004 48 H 6.077370 6.932107 4.175956 11.318645 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914359 2.559822 1.532915 0.000000 16 C 5.444834 2.965542 2.519060 1.503228 2.479231 17 C 7.206669 4.782642 4.811807 3.912257 4.669382 18 C 6.668399 4.379648 4.264189 3.667534 4.343077 19 C 10.372476 8.959375 8.919462 8.913839 9.256536 20 C 7.384581 5.359477 5.276394 4.929842 5.474042 21 C 8.377938 6.405255 6.523187 6.142308 6.763313 22 C 9.257154 7.483799 7.588847 7.339877 7.878809 23 C 9.254702 7.671065 7.620577 7.537463 7.927697 24 C 8.365521 6.824800 6.588383 6.593489 6.867875 25 C 7.388057 5.626423 5.333154 5.231905 5.558170 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722126 3.582388 2.532631 3.619746 3.661449 28 C 4.383955 4.722564 3.806927 4.766821 4.654221 29 C 4.687384 5.081692 4.350803 5.121835 5.093490 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626977 33 H 1.081165 2.856223 3.584164 4.860732 5.903617 34 H 4.393257 2.660800 1.921889 2.471305 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125347 5.740512 5.871097 4.948550 5.668966 37 H 8.623964 6.561574 6.817047 6.309177 7.040492 38 H 10.096980 8.346841 8.551726 8.271205 8.857161 39 H 8.612383 7.280037 6.928657 7.069274 7.210593 40 H 6.834647 5.136200 4.614391 4.607191 4.787161 41 H 4.015247 3.823539 2.724450 3.859963 3.813354 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999095 5.073585 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025830 2.501382 3.715934 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282116 6.756337 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523083 7.898119 11.848205 8.740505 29 C 6.573663 8.983877 8.545985 12.899221 9.539434 30 C 5.869055 8.214323 7.959010 12.720564 9.088493 31 C 4.527719 6.852619 6.606897 11.480719 7.760638 32 H 6.766107 7.943256 7.057145 8.899304 7.152643 33 H 5.721520 7.617182 7.213852 11.286201 8.078246 34 H 2.424905 4.172534 3.157305 7.094214 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916738 10.609860 43 H 6.514816 8.776119 8.661959 13.615662 9.866204 44 H 3.377431 5.133820 5.001936 9.873148 6.122235 45 H 2.553698 3.920514 3.531724 8.119377 4.475501 46 H 2.763881 4.792075 4.182824 8.565710 5.078427 47 H 2.689416 4.480479 4.393012 9.429876 5.578908 48 H 3.434331 5.703757 5.399354 10.233993 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022840 7.913552 6.703412 27 C 8.694169 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467210 8.407680 29 C 10.839554 11.846170 11.700409 10.510427 9.369555 30 C 10.323208 11.429814 11.446945 10.351630 9.121693 31 C 8.969761 10.100242 10.178813 9.135877 7.874105 32 H 7.935222 8.383764 8.106417 7.335212 6.827116 33 H 9.098230 10.062455 10.118097 9.212586 8.155003 34 H 5.102212 5.996362 5.841030 4.723052 3.529164 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245264 9.037400 8.658448 7.383515 6.400753 42 H 11.916870 12.912448 12.737795 11.527249 10.408357 43 H 11.054534 12.213342 12.313458 11.264020 10.001450 44 H 7.089047 8.246158 8.555595 7.777361 6.541479 45 H 5.419134 6.518001 6.812560 6.091511 4.901714 46 H 6.433540 7.420459 7.299716 6.144559 4.914757 47 H 6.774006 7.930229 8.086155 7.123684 5.812307 48 H 7.826132 8.928374 8.927828 7.816190 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602821 6.421552 7.185103 7.198472 33 H 3.146063 3.667068 4.075649 4.067790 3.593455 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335662 9.140607 10.510370 11.159339 10.518546 38 H 10.050175 10.625911 12.011058 12.843932 12.381469 39 H 8.135202 8.166978 9.449459 10.585169 10.568411 40 H 5.882158 6.108470 7.447404 8.458374 8.302534 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187417 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431291 5.021875 4.968831 0.000000 35 H 2.829145 7.117637 4.768024 3.475603 0.000000 36 H 7.850470 8.748183 8.540543 5.215071 5.204980 37 H 9.141722 8.398296 9.278389 5.632251 6.814792 38 H 11.035856 9.143800 10.905531 7.020990 8.938993 39 H 9.430108 7.381677 9.485166 5.010808 8.078687 40 H 7.114327 6.455596 7.563581 2.741057 5.624205 41 H 3.368866 5.263975 4.229926 3.170420 4.520192 42 H 3.389600 7.965408 4.834777 6.929699 6.060201 43 H 2.135722 7.988062 4.097727 6.552744 4.572315 44 H 2.805732 5.153782 2.678457 3.641382 2.557889 45 H 4.104095 4.598001 3.787163 2.554563 3.024519 46 H 4.246287 7.404452 6.242976 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872558 2.512545 48 H 3.062972 7.870791 5.724484 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802573 10.084120 7.318151 5.417772 42 H 11.087427 12.242480 13.915507 11.560495 9.477027 43 H 9.722762 11.166655 13.133755 11.533042 9.224052 44 H 6.024549 7.103988 9.055551 8.290731 6.096735 45 H 4.825719 5.525518 7.338727 6.660958 4.587031 46 H 5.803486 6.868657 8.445217 6.372331 4.036958 47 H 5.371176 6.958324 8.858512 7.543616 5.157153 48 H 6.700475 8.105884 9.917542 8.081703 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762207 4.403496 47 H 4.891595 6.870751 5.982615 4.904769 4.822386 48 H 3.550470 5.129571 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693532419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000007 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000443 0.000000209 2 9 0.000000365 0.000000982 0.000000583 3 9 -0.000000202 0.000000545 -0.000000021 4 8 -0.000000034 -0.000000017 -0.000000066 5 7 0.000000554 -0.000000197 0.000000599 6 7 0.000000475 -0.000000386 0.000000199 7 7 0.000001018 -0.000000319 0.000000626 8 7 -0.000000114 -0.000000061 -0.000000250 9 7 -0.000000411 -0.000001960 -0.000001023 10 6 0.000000700 -0.000000618 0.000000401 11 6 0.000000599 -0.000000159 0.000000580 12 6 0.000000470 0.000000260 0.000000353 13 6 -0.000000002 0.000000369 0.000000138 14 6 -0.000000159 0.000000506 0.000000081 15 6 -0.000000461 0.000000806 -0.000000097 16 6 -0.000000157 0.000000373 0.000000082 17 6 -0.000000165 0.000000062 -0.000000089 18 6 -0.000000155 -0.000000067 -0.000000154 19 6 -0.000000592 -0.000001520 -0.000001083 20 6 -0.000000201 -0.000000561 -0.000000408 21 6 -0.000000147 -0.000000756 -0.000000291 22 6 -0.000000081 -0.000001187 -0.000000564 23 6 -0.000000230 -0.000001331 -0.000000662 24 6 -0.000000411 -0.000001075 -0.000000580 25 6 -0.000000326 -0.000000723 -0.000000576 26 6 -0.000000007 0.000000584 0.000000207 27 6 -0.000000061 0.000000422 0.000000072 28 6 -0.000000133 0.000000697 0.000000138 29 6 0.000000039 0.000001001 0.000000367 30 6 0.000000151 0.000001090 0.000000583 31 6 0.000000071 0.000000912 0.000000412 32 1 0.000000781 -0.000000916 0.000000329 33 1 0.000000717 0.000000293 0.000000662 34 1 -0.000000086 -0.000000166 -0.000000085 35 1 0.000000009 0.000000805 0.000000267 36 1 -0.000000069 0.000000014 -0.000000041 37 1 -0.000000018 -0.000000648 -0.000000223 38 1 -0.000000144 -0.000001266 -0.000000559 39 1 -0.000000558 -0.000001161 -0.000000878 40 1 -0.000000417 -0.000000530 -0.000000572 41 1 -0.000000205 0.000000194 -0.000000093 42 1 0.000000016 0.000001157 0.000000407 43 1 0.000000270 0.000001349 0.000000690 44 1 0.000000478 0.000000392 0.000000586 45 1 0.000000405 0.000000009 0.000000310 46 1 -0.000000560 0.000000511 -0.000000304 47 1 -0.000000565 0.000000910 -0.000000174 48 1 -0.000000467 0.000000939 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 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= 3.32D-11 DEPred=-9.31D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00303 0.00324 0.00411 0.00712 Eigenvalues --- 0.00827 0.00951 0.01095 0.01380 0.01634 Eigenvalues --- 0.01808 0.01916 0.02048 0.02069 0.02080 Eigenvalues --- 0.02139 0.02149 0.02181 0.02187 0.02193 Eigenvalues --- 0.02198 0.02211 0.02218 0.02231 0.02237 Eigenvalues --- 0.02245 0.02261 0.02271 0.02294 0.02420 Eigenvalues --- 0.02481 0.02500 0.03237 0.04626 0.04687 Eigenvalues --- 0.04884 0.05105 0.05483 0.05556 0.05595 Eigenvalues --- 0.05706 0.05966 0.06725 0.06852 0.07322 Eigenvalues --- 0.07449 0.08566 0.08582 0.09788 0.12743 Eigenvalues --- 0.15122 0.15557 0.15765 0.15860 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16022 0.16066 0.16175 0.16884 0.18314 Eigenvalues --- 0.18961 0.19416 0.20734 0.21998 0.22094 Eigenvalues --- 0.22366 0.22940 0.23256 0.23455 0.23955 Eigenvalues --- 0.24424 0.24683 0.24894 0.24921 0.25041 Eigenvalues --- 0.25108 0.25323 0.25798 0.26043 0.27566 Eigenvalues --- 0.27813 0.29480 0.29771 0.30362 0.31220 Eigenvalues --- 0.32623 0.33611 0.34446 0.34510 0.34537 Eigenvalues --- 0.34662 0.34748 0.34821 0.35336 0.35361 Eigenvalues --- 0.35419 0.35479 0.35493 0.35497 0.35565 Eigenvalues --- 0.35683 0.35921 0.35973 0.36506 0.36839 Eigenvalues --- 0.40234 0.40372 0.41024 0.41873 0.42443 Eigenvalues --- 0.42995 0.44498 0.45510 0.46002 0.46745 Eigenvalues --- 0.46876 0.46963 0.47588 0.47763 0.48112 Eigenvalues --- 0.48475 0.48657 0.49245 0.51142 0.52185 Eigenvalues --- 0.52669 0.54015 0.54572 0.56567 0.59599 Eigenvalues --- 0.62960 0.68221 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.25441500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82385479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.885678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.976209 6.694763 2 9 0 -1.996082 10.814603 2.800345 3 9 0 2.385665 9.362116 -0.037222 4 8 0 1.081141 8.426678 4.478196 5 7 0 1.112121 11.203149 5.091039 6 7 0 2.121023 10.930783 5.943354 7 7 0 2.693690 12.620072 4.554214 8 7 0 -0.489480 7.380938 6.490352 9 7 0 3.765187 4.212925 11.971177 10 6 0 3.042584 11.805234 5.581973 11 6 0 1.470636 12.207259 4.271772 12 6 0 -0.110443 10.433806 5.115696 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352723 8.342381 4.378588 15 6 0 -1.365417 7.118367 3.455843 16 6 0 -1.475691 7.893889 5.808073 17 6 0 -2.183922 7.277325 8.050170 18 6 0 -0.864561 7.032007 7.769079 19 6 0 2.980344 4.693067 11.260707 20 6 0 0.123023 6.437692 8.679482 21 6 0 -0.115299 6.360945 10.059319 22 6 0 0.815493 5.787390 10.908880 23 6 0 2.015233 5.282812 10.387687 24 6 0 2.268813 5.360831 9.012043 25 6 0 1.328263 5.933743 8.171156 26 6 0 0.068225 9.646936 2.734246 27 6 0 1.184627 9.290381 1.977401 28 6 0 1.298761 9.721223 0.664966 29 6 0 0.334480 10.506832 0.054044 30 6 0 -0.784009 10.869556 0.796806 31 6 0 -0.896215 10.438671 2.108270 32 1 0 3.999159 11.859963 6.084406 33 1 0 0.817774 12.603225 3.506332 34 1 0 0.899802 7.981507 5.328987 35 1 0 -2.211593 8.976517 4.141975 36 1 0 -2.733933 7.069884 8.956923 37 1 0 -1.029199 6.767760 10.479549 38 1 0 0.623804 5.734956 11.975140 39 1 0 3.197308 4.970259 8.609495 40 1 0 1.519215 5.987926 7.105246 41 1 0 1.957966 8.676783 2.422367 42 1 0 0.457833 10.824856 -0.975041 43 1 0 -1.571152 11.482246 0.371399 44 1 0 -0.941231 11.084644 4.838253 45 1 0 -0.252088 10.109417 6.148105 46 1 0 -0.484099 6.498940 3.637843 47 1 0 -2.259497 6.516014 3.635505 48 1 0 -1.365088 7.426627 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915350 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440893 3.880614 5.595567 2.843471 0.000000 6 N 5.929244 5.180980 6.188540 3.081977 1.348521 7 N 7.626383 5.322569 5.638301 4.493400 2.190254 8 N 2.553722 5.260803 7.402752 2.758476 4.374071 9 N 9.342942 12.683790 13.138451 9.005809 10.160625 10 C 7.209988 5.840117 6.162444 4.059584 2.080916 11 C 6.591090 4.015311 5.244001 3.806194 1.344607 12 C 4.083928 3.010231 5.825087 2.419678 1.444700 13 C 4.031225 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874928 2.437359 3.842790 15 C 3.712590 3.806517 5.595224 2.956777 5.049505 16 C 1.734742 4.224666 7.157740 2.930841 4.261703 17 C 1.713113 6.333110 9.520157 4.973997 5.918822 18 C 2.540691 6.346392 8.771073 4.069494 5.336440 19 C 8.183348 11.567875 12.239153 7.971780 9.161672 20 C 3.979761 7.629692 9.468512 4.746036 6.046885 21 C 4.695407 8.721531 10.825987 6.070227 7.045375 22 C 6.069392 9.946163 11.621586 6.956300 7.953975 23 C 6.759371 10.210735 11.200744 6.758587 7.995029 24 C 6.292599 9.301513 9.895106 5.600514 7.130560 25 C 4.977810 7.982460 8.958197 4.462482 6.107411 26 C 5.260608 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032856 4.671302 29 C 7.834920 3.615025 2.350759 4.945468 5.144015 30 C 6.921819 2.342287 3.607605 4.795735 4.706063 31 C 5.601530 1.352775 4.066060 3.684372 3.676241 32 H 7.996726 6.915255 6.805655 4.783533 3.123007 33 H 6.773508 3.408133 5.051717 4.296210 2.134982 34 H 4.098493 4.775626 5.736730 0.977193 3.237387 35 H 2.843256 2.285820 6.224882 3.355215 4.111652 36 H 2.447841 7.243673 10.599965 6.037771 6.842592 37 H 4.419284 8.733955 11.357573 6.574328 7.300272 38 H 6.766167 10.809416 12.671120 7.978640 8.805137 39 H 7.118210 9.740322 9.732054 5.787281 7.454962 40 H 4.921871 7.361133 7.946744 3.611206 5.605471 41 H 6.555466 4.510836 2.588858 2.248957 3.770914 42 H 8.868627 4.502815 2.595313 5.989788 6.112979 43 H 7.363317 2.554622 4.507585 5.765148 5.436253 44 H 4.147568 2.310563 6.148625 3.359228 2.072244 45 H 3.493737 3.840091 6.765683 2.719872 2.043209 46 H 4.204654 4.648918 5.471693 2.621516 5.175836 47 H 3.462392 4.386883 6.570141 3.939623 5.954462 48 H 4.608769 3.468555 4.877583 3.357382 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440195 6.428819 0.000000 9 N 9.174287 11.262307 7.627447 0.000000 10 C 1.320809 1.357195 5.733674 9.949233 0.000000 11 C 2.201494 1.321381 5.661936 11.333807 2.085491 12 C 2.431346 3.599748 3.369473 10.035811 3.469843 13 C 3.294098 4.408513 2.965739 10.002557 4.286391 14 C 4.605999 5.890920 2.475703 10.044542 5.723479 15 C 5.733889 6.924704 3.169298 10.357394 6.776254 16 C 4.709286 6.425940 1.304314 8.888202 5.980347 17 C 6.026524 8.034784 2.305407 7.756078 7.342365 18 C 5.239031 7.363626 1.377528 6.858529 6.544686 19 C 8.241467 10.387330 6.482331 1.162447 9.101363 20 C 5.627279 7.864349 2.461130 5.389824 6.850467 21 C 6.544137 8.796208 3.730673 4.829841 7.723933 22 C 7.267418 9.518138 4.875012 3.508291 8.339684 23 C 7.187689 9.398143 5.085758 2.591224 8.166537 24 C 6.361058 8.529322 4.248287 3.509031 7.341282 25 C 5.528289 7.723577 2.867693 4.831147 6.642075 26 C 4.020027 4.364045 4.422003 11.336529 4.649152 27 C 4.392782 4.472592 5.178352 11.502843 4.771732 28 C 5.477274 5.047317 6.527623 12.816202 5.617917 29 C 6.168909 5.503016 7.202511 13.906871 6.291079 30 C 5.910154 5.410806 6.683836 13.779423 6.198076 31 C 4.904464 4.860923 5.358899 12.560474 5.426624 32 H 2.100158 2.150233 6.354080 9.653290 1.081882 33 H 3.230262 2.148815 6.155125 12.277540 3.145610 34 H 3.250700 5.033348 1.907762 8.156674 4.390490 35 H 5.082882 6.124315 3.320606 10.941212 6.138535 36 H 6.896285 8.924546 3.349373 7.712749 8.196461 37 H 6.916049 9.122448 4.071975 5.633673 8.120456 38 H 8.100662 10.332444 5.833658 3.490684 9.141737 39 H 6.617745 8.672864 4.888205 3.492413 7.477079 40 H 5.113120 7.202257 2.520601 5.645556 6.203393 41 H 4.183832 4.542641 4.921149 10.694478 4.576758 42 H 7.116291 6.228524 8.275872 14.908413 7.115934 43 H 6.706933 6.081075 7.445289 14.692665 6.967135 44 H 3.259190 3.956118 4.080557 10.965833 4.116206 45 H 2.519568 4.185868 2.760087 9.209521 3.748489 46 H 5.634117 6.957467 2.985759 9.629474 6.661374 47 H 6.633650 7.914393 3.468603 10.539662 7.738001 48 H 6.077376 6.932101 4.175960 11.318655 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965547 2.519062 1.503228 2.479230 17 C 7.206687 4.782659 4.811813 3.912256 4.669374 18 C 6.668398 4.379655 4.264191 3.667535 4.343077 19 C 10.372440 8.959365 8.919456 8.913839 9.256545 20 C 7.384569 5.359478 5.276393 4.929843 5.474045 21 C 8.377964 6.405282 6.523202 6.142313 6.763311 22 C 9.257167 7.483818 7.588858 7.339881 7.878809 23 C 9.254672 7.671058 7.620573 7.537463 7.927705 24 C 8.365454 6.824768 6.588363 6.593487 6.867890 25 C 7.387994 5.626391 5.333133 5.231901 5.558185 26 C 3.299394 2.514436 1.523585 2.534722 2.994944 27 C 3.722112 3.582390 2.532631 3.619744 3.661442 28 C 4.383945 4.722566 3.806928 4.766819 4.654213 29 C 4.687380 5.081693 4.350804 5.121833 5.093484 30 C 4.352961 4.392764 3.848346 4.420318 4.634645 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626975 33 H 1.081165 2.856224 3.584151 4.860728 5.903603 34 H 4.393237 2.660800 1.921889 2.471307 3.063478 35 H 4.900342 2.736175 2.167519 1.093514 2.153953 36 H 8.125372 5.740532 5.871104 4.948549 5.668956 37 H 8.624026 6.561626 6.817076 6.309186 7.040484 38 H 10.097015 8.346873 8.551744 8.271211 8.857158 39 H 8.612282 7.279986 6.928626 7.069268 7.210614 40 H 6.834547 5.136141 4.614352 4.607184 4.787185 41 H 4.015228 3.823541 2.724450 3.859960 3.813346 42 H 5.519588 6.129676 5.434664 6.172693 6.057643 43 H 4.999103 5.073583 4.697649 5.095491 5.347856 44 H 2.719976 1.091225 2.188402 2.810805 4.221652 45 H 3.299901 1.091403 2.176379 2.732216 4.175422 46 H 6.066941 4.219815 2.782661 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501383 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282110 6.756336 27 C 4.868422 7.230355 6.545453 10.513784 7.360891 28 C 6.122768 8.523084 7.898119 11.848198 8.740504 29 C 6.573662 8.983879 8.545985 12.899215 9.539433 30 C 5.869056 8.214327 7.959012 12.720558 9.088493 31 C 4.527720 6.852625 6.606900 11.480713 7.760638 32 H 6.766098 7.943255 7.057128 8.899240 7.152613 33 H 5.721524 7.617208 7.213857 11.286170 8.078239 34 H 2.424906 4.172537 3.157306 7.094209 3.769956 35 H 2.118849 4.261691 4.330301 9.796964 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737686 2.728292 4.581593 2.162592 38 H 6.863059 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033442 2.685734 4.591232 2.151710 41 H 4.885277 7.126422 6.265723 9.748410 6.894348 42 H 7.638044 10.050785 9.622581 13.916732 10.609859 43 H 6.514818 8.776125 8.661961 13.615656 9.866204 44 H 3.377442 5.133846 5.001948 9.873141 6.122241 45 H 2.553701 3.920533 3.531732 8.119369 4.475504 46 H 2.763881 4.792068 4.182825 8.565723 5.078432 47 H 2.689414 4.480466 4.393010 9.429888 5.578910 48 H 3.434330 5.703750 5.399355 10.234003 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030449 9.070786 9.022836 7.913534 6.703393 27 C 8.694182 9.600965 9.353257 8.130375 7.046293 28 C 10.076949 10.983915 10.711869 9.467192 8.407661 29 C 10.839566 11.846179 11.700405 10.510409 9.369538 30 C 10.323221 11.429824 11.446941 10.351613 9.121676 31 C 8.969774 10.100252 10.178809 9.135860 7.874088 32 H 7.935231 8.383760 8.106362 7.335112 6.827026 33 H 9.098259 10.062472 10.118073 9.212526 8.154947 34 H 5.102224 5.996371 5.841026 4.723033 3.529142 35 H 6.800782 8.069994 8.397526 7.540875 6.166308 36 H 2.928329 4.248923 5.272123 5.286905 4.290650 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037408 8.658443 7.383495 6.400732 42 H 11.916882 12.912458 12.737791 11.527231 10.408340 43 H 11.054548 12.213352 12.313454 11.264004 10.001435 44 H 7.089078 8.246181 8.555591 7.777335 6.541454 45 H 5.419165 6.518023 6.812555 6.091481 4.901683 46 H 6.433538 7.420460 7.299727 6.144579 4.914777 47 H 6.773996 7.930224 8.086165 7.123707 5.812331 48 H 7.826131 8.928376 8.927836 7.816204 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619013 5.602842 6.421581 7.185131 7.198495 33 H 3.146043 3.667035 4.075616 4.067767 3.593445 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100213 36 H 7.294861 8.306590 9.594206 10.024421 9.210170 37 H 8.335689 9.140632 10.510395 11.159365 10.518573 38 H 10.050193 10.625928 12.011076 12.843949 12.381487 39 H 8.135171 8.166946 9.449427 10.585138 10.568382 40 H 5.882122 6.108432 7.447370 8.458342 8.302504 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321359 3.651555 4.732832 5.438463 5.221467 47 H 4.004151 4.723178 5.635483 5.956693 5.402648 48 H 2.662881 3.187411 3.923978 4.232592 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464860 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021861 4.968810 0.000000 35 H 2.829146 7.117636 4.768030 3.475604 0.000000 36 H 7.850477 8.748185 8.540575 5.215075 5.204980 37 H 9.141749 8.398345 9.278454 5.632275 6.814801 38 H 11.035874 9.143822 10.905570 7.021006 8.938998 39 H 9.430078 7.381535 9.485074 5.010776 8.078679 40 H 7.114295 6.455467 7.563490 2.741010 5.624196 41 H 3.368866 5.263995 4.229890 3.170420 4.520190 42 H 3.389600 7.965439 4.834754 6.929699 6.060201 43 H 2.135722 7.988084 4.097727 6.552745 4.572317 44 H 2.805729 5.153782 2.678469 3.641384 2.557894 45 H 4.104092 4.597996 3.787169 2.554565 3.024513 46 H 4.246282 7.404448 6.242953 2.640674 3.062152 47 H 4.424729 8.586366 6.822054 3.872560 2.512545 48 H 3.062968 7.870795 5.724468 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305599 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763256 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802597 10.084137 7.318117 5.417731 42 H 11.087429 12.242505 13.915524 11.560465 9.476996 43 H 9.722768 11.166682 13.133773 11.533014 9.224023 44 H 6.024577 7.104044 9.055587 8.290686 6.096686 45 H 4.825741 5.525575 7.338762 6.660909 4.586972 46 H 5.803477 6.868650 8.445215 6.372358 4.036990 47 H 5.371160 6.958301 8.858499 7.543650 5.157193 48 H 6.700466 8.105879 9.917541 8.081721 5.697201 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490568 6.393707 6.056788 4.762209 4.403497 47 H 4.891587 6.870745 5.982613 4.904774 4.822385 48 H 3.550464 5.129564 4.542699 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697788817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000019 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1703. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 2381 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1703. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 0.000000502 0.000000104 2 9 0.000000239 0.000001005 0.000000597 3 9 -0.000000235 0.000000586 -0.000000013 4 8 -0.000000101 0.000000050 -0.000000296 5 7 0.000000537 0.000000055 0.000000143 6 7 0.000000725 -0.000000537 0.000000611 7 7 0.000000557 -0.000000418 0.000000457 8 7 -0.000000373 0.000000113 -0.000000150 9 7 -0.000000495 -0.000001922 -0.000001098 10 6 0.000000724 -0.000000687 0.000000348 11 6 0.000000822 0.000000179 0.000000708 12 6 0.000000355 -0.000000085 0.000000364 13 6 0.000000100 0.000000399 0.000000130 14 6 -0.000000086 0.000000563 0.000000108 15 6 -0.000000445 0.000000676 -0.000000137 16 6 0.000000113 0.000000276 -0.000000042 17 6 0.000000003 0.000000157 -0.000000072 18 6 -0.000000132 -0.000000359 -0.000000035 19 6 -0.000000232 -0.000001756 -0.000000753 20 6 -0.000000219 -0.000000518 -0.000000323 21 6 -0.000000117 -0.000000747 -0.000000496 22 6 -0.000000152 -0.000001076 -0.000000582 23 6 -0.000000464 -0.000001213 -0.000000714 24 6 -0.000000482 -0.000001063 -0.000000833 25 6 -0.000000362 -0.000000713 -0.000000505 26 6 0.000000102 0.000000518 0.000000263 27 6 -0.000000107 0.000000482 0.000000063 28 6 -0.000000148 0.000000649 0.000000253 29 6 0.000000052 0.000001000 0.000000326 30 6 0.000000180 0.000001111 0.000000437 31 6 0.000000209 0.000000878 0.000000499 32 1 0.000000769 -0.000000905 0.000000338 33 1 0.000000776 0.000000213 0.000000795 34 1 -0.000000220 -0.000000088 0.000000001 35 1 -0.000000010 0.000000817 0.000000286 36 1 -0.000000008 0.000000022 -0.000000009 37 1 0.000000003 -0.000000598 -0.000000217 38 1 -0.000000090 -0.000001256 -0.000000524 39 1 -0.000000529 -0.000001240 -0.000000856 40 1 -0.000000455 -0.000000594 -0.000000556 41 1 -0.000000195 0.000000227 -0.000000105 42 1 0.000000013 0.000001155 0.000000429 43 1 0.000000240 0.000001358 0.000000690 44 1 0.000000542 0.000000407 0.000000512 45 1 0.000000393 0.000000031 0.000000407 46 1 -0.000000602 0.000000530 -0.000000323 47 1 -0.000000600 0.000000880 -0.000000181 48 1 -0.000000471 0.000000936 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000574 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 0.000000063 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= -1.96D-11 DEPred=-1.89D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00293 0.00324 0.00409 0.00702 Eigenvalues --- 0.00820 0.00960 0.01105 0.01379 0.01635 Eigenvalues --- 0.01807 0.01916 0.02048 0.02071 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02188 0.02193 Eigenvalues --- 0.02198 0.02211 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02294 0.02425 Eigenvalues --- 0.02481 0.02500 0.03244 0.04631 0.04686 Eigenvalues --- 0.04947 0.05123 0.05484 0.05553 0.05595 Eigenvalues --- 0.05751 0.05970 0.06727 0.06863 0.07343 Eigenvalues --- 0.07441 0.08565 0.08582 0.09810 0.12731 Eigenvalues --- 0.15075 0.15558 0.15776 0.15870 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16022 0.16067 0.16168 0.16863 0.18396 Eigenvalues --- 0.19000 0.19407 0.20757 0.22009 0.22201 Eigenvalues --- 0.22403 0.22942 0.23256 0.23466 0.23948 Eigenvalues --- 0.24442 0.24676 0.24888 0.24920 0.25036 Eigenvalues --- 0.25102 0.25325 0.25797 0.26087 0.27503 Eigenvalues --- 0.27800 0.29478 0.29763 0.30343 0.31212 Eigenvalues --- 0.32640 0.33597 0.34452 0.34510 0.34541 Eigenvalues --- 0.34680 0.34747 0.34819 0.35337 0.35371 Eigenvalues --- 0.35419 0.35478 0.35493 0.35496 0.35570 Eigenvalues --- 0.35685 0.35914 0.35973 0.36514 0.36835 Eigenvalues --- 0.40237 0.40393 0.41056 0.41874 0.42446 Eigenvalues --- 0.43002 0.44490 0.45511 0.45983 0.46735 Eigenvalues --- 0.46876 0.46962 0.47577 0.47758 0.48112 Eigenvalues --- 0.48469 0.48627 0.49290 0.51176 0.52185 Eigenvalues --- 0.52692 0.54025 0.54571 0.56544 0.59596 Eigenvalues --- 0.62932 0.68246 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.69348159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83813334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00001 -0.00001 0.04395 D14 -1.56239 -0.00000 0.00000 0.00002 0.00002 -1.56237 D15 2.57519 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53494 0.00000 0.00000 0.00002 0.00002 0.53496 D17 1.53883 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60678 0.00000 0.00000 0.00003 0.00003 -0.60675 D19 -2.64703 0.00000 0.00000 0.00003 0.00003 -2.64700 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D30 0.92597 0.00000 0.00000 0.00001 0.00001 0.92598 D31 3.04229 0.00000 0.00000 0.00001 0.00001 3.04230 D32 -1.12734 0.00000 0.00000 0.00001 0.00001 -1.12733 D33 3.05457 0.00000 0.00000 0.00001 0.00001 3.05458 D34 -1.11230 -0.00000 0.00000 0.00001 0.00001 -1.11229 D35 1.00125 0.00000 0.00000 0.00001 0.00001 1.00126 D36 -1.14023 0.00000 0.00000 0.00001 0.00001 -1.14022 D37 0.97609 -0.00000 0.00000 0.00001 0.00001 0.97610 D38 3.08964 0.00000 0.00000 0.00001 0.00001 3.08965 D39 -1.05364 -0.00000 0.00000 0.00000 0.00000 -1.05364 D40 1.07467 0.00000 0.00000 0.00000 0.00000 1.07467 D41 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13903 D42 3.11896 0.00000 0.00000 0.00000 0.00000 3.11896 D43 -1.03592 0.00000 0.00000 0.00000 0.00000 -1.03592 D44 1.02844 -0.00000 0.00000 0.00000 0.00000 1.02844 D45 1.01282 0.00000 0.00000 0.00000 0.00000 1.01283 D46 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D47 -1.07770 -0.00000 0.00000 0.00000 0.00000 -1.07770 D48 -0.01221 -0.00000 0.00000 -0.00000 -0.00000 -0.01222 D49 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.11173 -0.00000 0.00000 -0.00000 -0.00000 -2.11173 D53 1.04535 -0.00000 0.00000 -0.00000 -0.00000 1.04535 D54 1.00706 -0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10212 D56 -1.09028 -0.00000 0.00000 0.00000 0.00000 -1.09028 D57 -1.13064 -0.00000 0.00000 0.00000 0.00000 -1.13064 D58 0.96442 0.00000 0.00000 0.00000 0.00000 0.96442 D59 3.05521 0.00000 0.00000 0.00000 0.00000 3.05521 D60 3.08671 -0.00000 0.00000 0.00000 0.00000 3.08671 D61 -1.10142 0.00000 0.00000 0.00000 0.00000 -1.10142 D62 0.98937 -0.00000 0.00000 0.00000 0.00000 0.98937 D63 2.36312 -0.00000 0.00000 -0.00002 -0.00002 2.36310 D64 -0.80577 -0.00000 0.00000 -0.00001 -0.00001 -0.80578 D65 -1.77115 -0.00000 0.00000 -0.00002 -0.00002 -1.77117 D66 1.34314 -0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.291468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976222 6.694765 2 9 0 -1.996083 10.814589 2.800341 3 9 0 2.385685 9.362137 -0.037212 4 8 0 1.081147 8.426677 4.478197 5 7 0 1.112107 11.203158 5.091035 6 7 0 2.121026 10.930793 5.943331 7 7 0 2.693646 12.620117 4.554214 8 7 0 -0.489476 7.380928 6.490349 9 7 0 3.765170 4.212889 11.971176 10 6 0 3.042569 11.805265 5.581953 11 6 0 1.470595 12.207290 4.271783 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055376 9.193665 4.183585 14 6 0 -1.352715 8.342371 4.378585 15 6 0 -1.365402 7.118356 3.455842 16 6 0 -1.475685 7.893883 5.808071 17 6 0 -2.183913 7.277341 8.050174 18 6 0 -0.864556 7.032008 7.769080 19 6 0 2.980331 4.693039 11.260707 20 6 0 0.123025 6.437688 8.679483 21 6 0 -0.115274 6.360995 10.059326 22 6 0 0.815514 5.787432 10.908888 23 6 0 2.015225 5.282793 10.387687 24 6 0 2.268782 5.360760 9.012036 25 6 0 1.328237 5.933680 8.171149 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184639 9.290390 1.977406 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506838 0.054048 30 6 0 -0.784003 10.869553 0.796806 31 6 0 -0.896211 10.438665 2.108270 32 1 0 3.999149 11.860001 6.084373 33 1 0 0.817715 12.603259 3.506360 34 1 0 0.899808 7.981505 5.328987 35 1 0 -2.211588 8.976503 4.141968 36 1 0 -2.733922 7.069908 8.956931 37 1 0 -1.029149 6.767860 10.479561 38 1 0 0.623846 5.735041 11.975154 39 1 0 3.197254 4.970139 8.609482 40 1 0 1.519169 5.987823 7.105233 41 1 0 1.957982 8.676796 2.422373 42 1 0 0.457846 10.824865 -0.975036 43 1 0 -1.571149 11.482238 0.371397 44 1 0 -0.941242 11.084629 4.838258 45 1 0 -0.252084 10.109408 6.148107 46 1 0 -0.484083 6.498931 3.637846 47 1 0 -2.259481 6.516000 3.635500 48 1 0 -1.365068 7.426614 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915337 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440875 3.880608 5.595559 2.843480 0.000000 6 N 5.929240 5.180973 6.188507 3.081974 1.348521 7 N 7.626362 5.322552 5.638303 4.493425 2.190254 8 N 2.553723 5.260803 7.402756 2.758479 4.374082 9 N 9.342941 12.683797 13.138460 9.005816 10.160656 10 C 7.209979 5.840104 6.162417 4.059594 2.080916 11 C 6.591063 4.015298 5.244018 3.806220 1.344607 12 C 4.083907 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712601 3.806518 5.595233 2.956775 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333100 9.520159 4.973994 5.918809 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567881 12.239160 7.971787 9.161701 20 C 3.979761 7.629691 9.468516 4.746038 6.046895 21 C 4.695408 8.721515 10.825975 6.070212 7.045348 22 C 6.069393 9.946151 11.621577 6.956289 7.953959 23 C 6.759370 10.210738 11.200750 6.758593 7.995052 24 C 6.292596 9.301531 9.895128 5.600537 7.130621 25 C 4.977808 7.982477 8.958219 4.462508 6.107471 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834917 3.615025 2.350759 4.945468 5.144005 30 C 6.921813 2.342287 3.607605 4.795734 4.706053 31 C 5.601522 1.352775 4.066060 3.684372 3.676233 32 H 7.996723 6.915241 6.805615 4.783539 3.123007 33 H 6.773472 3.408117 5.051762 4.296243 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237398 35 H 2.843253 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243662 10.599967 6.037767 6.842576 37 H 4.419286 8.733922 11.357547 6.574298 7.300210 38 H 6.766169 10.809395 12.671102 7.978621 8.805100 39 H 7.118208 9.740352 9.732091 5.787320 7.455054 40 H 4.921866 7.361165 7.946783 3.611259 5.605569 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363309 2.554621 4.507585 5.765148 5.436243 44 H 4.147535 2.310567 6.148628 3.359227 2.072242 45 H 3.493719 3.840098 6.765679 2.719869 2.043210 46 H 4.204664 4.648921 5.471707 2.621515 5.175842 47 H 3.462410 4.386882 6.570150 3.939622 5.954464 48 H 4.608779 3.468559 4.877591 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440213 6.428840 0.000000 9 N 9.174331 11.262369 7.627447 0.000000 10 C 1.320809 1.357195 5.733697 9.949296 0.000000 11 C 2.201495 1.321381 5.661951 11.333851 2.085490 12 C 2.431347 3.599747 3.369474 10.035822 3.469843 13 C 3.294093 4.408521 2.965741 10.002564 4.286391 14 C 4.606001 5.890925 2.475703 10.044542 5.723482 15 C 5.733887 6.924714 3.169294 10.357385 6.776258 16 C 4.709294 6.425945 1.304314 8.888202 5.980356 17 C 6.026525 8.034773 2.305407 7.756076 7.342365 18 C 5.239044 7.363635 1.377528 6.858528 6.544702 19 C 8.241508 10.387386 6.482332 1.162447 9.101421 20 C 5.627301 7.864372 2.461131 5.389823 6.850496 21 C 6.544120 8.796187 3.730669 4.829841 7.723918 22 C 7.267412 9.518132 4.875009 3.508292 8.339683 23 C 7.187725 9.398190 5.085758 2.591224 8.166588 24 C 6.361136 8.529416 4.248290 3.509031 7.341380 25 C 5.528365 7.723664 2.867698 4.831147 6.642166 26 C 4.020010 4.364045 4.422005 11.336537 4.649139 27 C 4.392756 4.472597 5.178355 11.502851 4.771714 28 C 5.477244 5.047315 6.527626 12.816210 5.617891 29 C 6.168882 5.503005 7.202513 13.906879 6.291052 30 C 5.910133 5.410789 6.683838 13.779430 6.198052 31 C 4.904448 4.860911 5.358900 12.560481 5.426607 32 H 2.100159 2.150233 6.354106 9.653368 1.081882 33 H 3.230262 2.148814 6.155135 12.277578 3.145609 34 H 3.250707 5.033374 1.907764 8.156681 4.390508 35 H 5.082883 6.124311 3.320606 10.941214 6.138535 36 H 6.896284 8.924529 3.349372 7.712744 8.196458 37 H 6.915996 9.122382 4.071966 5.633674 8.120400 38 H 8.100634 10.332410 5.833653 3.490684 9.141710 39 H 6.617856 8.673002 4.888211 3.492413 7.477219 40 H 5.113237 7.202389 2.520610 5.645557 6.203528 41 H 4.183806 4.542656 4.921153 10.694486 4.576745 42 H 7.116263 6.228510 8.275874 14.908421 7.115903 43 H 6.706914 6.081053 7.445289 14.692672 6.967111 44 H 3.259193 3.956111 4.080551 10.965840 4.116205 45 H 2.519575 4.185867 2.760088 9.209528 3.748493 46 H 5.634116 6.957486 2.985753 9.629461 6.661382 47 H 6.633651 7.914401 3.468599 10.539650 7.738005 48 H 6.077368 6.932108 4.175956 11.318646 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206669 4.782641 4.811807 3.912257 4.669382 18 C 6.668400 4.379647 4.264189 3.667534 4.343078 19 C 10.372479 8.959374 8.919462 8.913839 9.256536 20 C 7.384583 5.359476 5.276394 4.929843 5.474042 21 C 8.377936 6.405250 6.523185 6.142307 6.763314 22 C 9.257152 7.483795 7.588845 7.339877 7.878810 23 C 9.254705 7.671064 7.620577 7.537463 7.927698 24 C 8.365529 6.824801 6.588384 6.593490 6.867876 25 C 7.388064 5.626426 5.333156 5.231905 5.558170 26 C 3.299403 2.514436 1.523585 2.534723 2.994949 27 C 3.722129 3.582388 2.532631 3.619746 3.661449 28 C 4.383957 4.722564 3.806927 4.766822 4.654221 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634650 31 C 3.662048 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211671 6.627661 7.626977 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393261 2.660800 1.921889 2.471305 3.063474 35 H 4.900337 2.736176 2.167519 1.093514 2.153953 36 H 8.125347 5.740511 5.871097 4.948550 5.668966 37 H 8.623957 6.561567 6.817043 6.309175 7.040493 38 H 10.096975 8.346835 8.551723 8.271205 8.857163 39 H 8.612394 7.280041 6.928660 7.069276 7.210594 40 H 6.834659 5.136205 4.614395 4.607193 4.787160 41 H 4.015252 3.823539 2.724450 3.859963 3.813354 42 H 5.519590 6.129675 5.434664 6.172695 6.057650 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810798 4.221648 45 H 3.299898 1.091403 2.176379 2.732219 4.175423 46 H 6.066960 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282116 6.756337 27 C 4.868423 7.230354 6.545454 10.513791 7.360893 28 C 6.122770 8.523084 7.898120 11.848206 8.740506 29 C 6.573663 8.983877 8.545985 12.899222 9.539434 30 C 5.869055 8.214322 7.959010 12.720564 9.088493 31 C 4.527719 6.852619 6.606897 11.480719 7.760638 32 H 6.766110 7.943262 7.057151 8.899312 7.152650 33 H 5.721519 7.617180 7.213852 11.286204 8.078246 34 H 2.424905 4.172535 3.157306 7.094215 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748418 6.894351 42 H 7.638045 10.050783 9.622581 13.916739 10.609861 43 H 6.514816 8.776119 8.661959 13.615662 9.866204 44 H 3.377429 5.133817 5.001933 9.873146 6.122232 45 H 2.553698 3.920514 3.531723 8.119374 4.475499 46 H 2.763881 4.792075 4.182825 8.565711 5.078427 47 H 2.689416 4.480480 4.393013 9.429877 5.578909 48 H 3.434331 5.703757 5.399355 10.233994 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022840 7.913554 6.703414 27 C 8.694168 9.600955 9.353262 8.130398 7.046315 28 C 10.076936 10.983905 10.711874 9.467213 8.407682 29 C 10.839552 11.846169 11.700410 10.510430 9.369558 30 C 10.323206 11.429812 11.446945 10.351633 9.121695 31 C 8.969758 10.100241 10.178813 9.135879 7.874107 32 H 7.935225 8.383768 8.106425 7.335224 6.827128 33 H 9.098226 10.062451 10.118099 9.212593 8.155009 34 H 5.102211 5.996362 5.841031 4.723054 3.529167 35 H 6.800776 8.069990 8.397526 7.540880 6.166314 36 H 2.928336 4.248926 5.272118 5.286895 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658450 7.383518 6.400756 42 H 11.916868 12.912447 12.737796 11.527251 10.408360 43 H 11.054532 12.213340 12.313458 11.264022 10.001452 44 H 7.089041 8.246152 8.555592 7.777361 6.541480 45 H 5.419129 6.517996 6.812557 6.091511 4.901715 46 H 6.433541 7.420460 7.299717 6.144559 4.914757 47 H 6.774009 7.930232 8.086156 7.123684 5.812307 48 H 7.826133 8.928375 8.927828 7.816190 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602816 6.421546 7.185095 7.198466 33 H 3.146067 3.667075 4.075656 4.067794 3.593456 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335658 9.140604 10.510367 11.159336 10.518542 38 H 10.050173 10.625909 12.011057 12.843930 12.381467 39 H 8.135206 8.166983 9.449464 10.585173 10.568415 40 H 5.882162 6.108475 7.447409 8.458378 8.302538 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928777 4.984977 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321366 3.651566 4.732844 5.438473 5.221475 47 H 4.004155 4.723185 5.635491 5.956700 5.402651 48 H 2.662885 3.187417 3.923986 4.232599 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431291 5.021878 4.968836 0.000000 35 H 2.829145 7.117637 4.768022 3.475604 0.000000 36 H 7.850469 8.748189 8.540540 5.215072 5.204980 37 H 9.141718 8.398295 9.278380 5.632248 6.814790 38 H 11.035853 9.143801 10.905525 7.020989 8.938991 39 H 9.430111 7.381693 9.485177 5.010811 8.078688 40 H 7.114330 6.455612 7.563592 2.741062 5.624206 41 H 3.368866 5.263972 4.229935 3.170420 4.520192 42 H 3.389600 7.965400 4.834780 6.929699 6.060201 43 H 2.135722 7.988055 4.097725 6.552744 4.572315 44 H 2.805732 5.153782 2.678455 3.641381 2.557888 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246288 7.404454 6.242980 2.640670 3.062152 47 H 4.424731 8.586371 6.822062 3.872558 2.512544 48 H 3.062973 7.870789 5.724487 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802571 10.084119 7.318156 5.417777 42 H 11.087427 12.242476 13.915505 11.560499 9.477031 43 H 9.722761 11.166651 13.133752 11.533045 9.224055 44 H 6.024546 7.103979 9.055544 8.290733 6.096738 45 H 4.825720 5.525511 7.338720 6.660960 4.587035 46 H 5.803486 6.868659 8.445219 6.372331 4.036957 47 H 5.371176 6.958327 8.858515 7.543615 5.157151 48 H 6.700475 8.105885 9.917543 8.081704 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772484 0.000000 46 H 3.490580 6.393717 6.056794 4.762206 4.403496 47 H 4.891595 6.870751 5.982615 4.904768 4.822387 48 H 3.550470 5.129572 4.542705 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9692809693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000024 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 0.000000429 0.000000255 2 9 0.000000374 0.000000969 0.000000584 3 9 -0.000000190 0.000000544 -0.000000025 4 8 0.000000003 -0.000000047 -0.000000070 5 7 0.000000401 -0.000000224 0.000000593 6 7 0.000000521 -0.000000392 0.000000256 7 7 0.000001078 -0.000000366 0.000000707 8 7 -0.000000049 -0.000000089 -0.000000282 9 7 -0.000000450 -0.000001942 -0.000001061 10 6 0.000000709 -0.000000522 0.000000294 11 6 0.000000674 -0.000000158 0.000000583 12 6 0.000000472 0.000000229 0.000000322 13 6 -0.000000011 0.000000418 0.000000132 14 6 -0.000000163 0.000000447 0.000000073 15 6 -0.000000469 0.000000834 -0.000000091 16 6 -0.000000234 0.000000399 0.000000100 17 6 -0.000000185 0.000000089 -0.000000102 18 6 -0.000000163 -0.000000066 -0.000000117 19 6 -0.000000442 -0.000001600 -0.000000944 20 6 -0.000000192 -0.000000562 -0.000000441 21 6 -0.000000155 -0.000000733 -0.000000331 22 6 -0.000000172 -0.000001152 -0.000000534 23 6 -0.000000269 -0.000001317 -0.000000701 24 6 -0.000000397 -0.000001062 -0.000000664 25 6 -0.000000388 -0.000000691 -0.000000587 26 6 -0.000000006 0.000000574 0.000000204 27 6 -0.000000053 0.000000420 0.000000075 28 6 -0.000000165 0.000000718 0.000000127 29 6 0.000000056 0.000000985 0.000000368 30 6 0.000000155 0.000001083 0.000000591 31 6 0.000000051 0.000000926 0.000000411 32 1 0.000000750 -0.000000924 0.000000328 33 1 0.000000690 0.000000314 0.000000644 34 1 -0.000000090 -0.000000175 -0.000000062 35 1 0.000000013 0.000000810 0.000000268 36 1 -0.000000077 0.000000016 -0.000000052 37 1 -0.000000005 -0.000000654 -0.000000214 38 1 -0.000000135 -0.000001267 -0.000000536 39 1 -0.000000538 -0.000001183 -0.000000879 40 1 -0.000000405 -0.000000543 -0.000000563 41 1 -0.000000207 0.000000198 -0.000000085 42 1 0.000000013 0.000001159 0.000000411 43 1 0.000000267 0.000001349 0.000000685 44 1 0.000000493 0.000000406 0.000000597 45 1 0.000000406 -0.000000002 0.000000311 46 1 -0.000000553 0.000000512 -0.000000303 47 1 -0.000000558 0.000000909 -0.000000178 48 1 -0.000000465 0.000000935 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000048 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= 2.91D-11 DEPred=-2.29D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00302 0.00324 0.00411 0.00712 Eigenvalues --- 0.00824 0.00955 0.01099 0.01381 0.01635 Eigenvalues --- 0.01808 0.01916 0.02048 0.02070 0.02080 Eigenvalues --- 0.02139 0.02149 0.02181 0.02187 0.02193 Eigenvalues --- 0.02198 0.02211 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02294 0.02421 Eigenvalues --- 0.02482 0.02500 0.03239 0.04630 0.04687 Eigenvalues --- 0.04903 0.05107 0.05483 0.05554 0.05595 Eigenvalues --- 0.05708 0.05966 0.06729 0.06857 0.07337 Eigenvalues --- 0.07446 0.08565 0.08583 0.09798 0.12741 Eigenvalues --- 0.15102 0.15561 0.15766 0.15857 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16022 0.16068 0.16172 0.16886 0.18332 Eigenvalues --- 0.18964 0.19410 0.20720 0.22003 0.22122 Eigenvalues --- 0.22367 0.22943 0.23251 0.23457 0.23951 Eigenvalues --- 0.24435 0.24685 0.24893 0.24919 0.25038 Eigenvalues --- 0.25099 0.25328 0.25799 0.26065 0.27540 Eigenvalues --- 0.27811 0.29493 0.29770 0.30359 0.31218 Eigenvalues --- 0.32646 0.33599 0.34447 0.34510 0.34536 Eigenvalues --- 0.34667 0.34741 0.34818 0.35337 0.35374 Eigenvalues --- 0.35419 0.35478 0.35492 0.35497 0.35579 Eigenvalues --- 0.35684 0.35930 0.35974 0.36514 0.36825 Eigenvalues --- 0.40242 0.40367 0.41037 0.41875 0.42443 Eigenvalues --- 0.42997 0.44496 0.45511 0.45983 0.46749 Eigenvalues --- 0.46867 0.46961 0.47575 0.47762 0.48113 Eigenvalues --- 0.48507 0.48652 0.49260 0.51131 0.52174 Eigenvalues --- 0.52650 0.54023 0.54551 0.56560 0.59589 Eigenvalues --- 0.62988 0.68233 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.77467317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81582077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 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0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.380462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976215 6.694764 2 9 0 -1.996083 10.814597 2.800343 3 9 0 2.385672 9.362122 -0.037218 4 8 0 1.081142 8.426678 4.478197 5 7 0 1.112117 11.203152 5.091038 6 7 0 2.121023 10.930787 5.943349 7 7 0 2.693680 12.620083 4.554214 8 7 0 -0.489479 7.380936 6.490351 9 7 0 3.765183 4.212914 11.971175 10 6 0 3.042580 11.805242 5.581969 11 6 0 1.470626 12.207267 4.271774 12 6 0 -0.110444 10.433805 5.115696 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342379 4.378588 15 6 0 -1.365413 7.118364 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183919 7.277331 8.050172 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693058 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115293 6.360956 10.059321 22 6 0 0.815498 5.787398 10.908882 23 6 0 2.015231 5.282806 10.387686 24 6 0 2.268805 5.360814 9.012041 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184630 9.290383 1.977403 28 6 0 1.298766 9.721226 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999155 11.859973 6.084399 33 1 0 0.817760 12.603233 3.506337 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069894 8.956927 37 1 0 -1.029187 6.767782 10.479553 38 1 0 0.623814 5.734974 11.975143 39 1 0 3.197295 4.970230 8.609491 40 1 0 1.519204 5.987903 7.105243 41 1 0 1.957971 8.676787 2.422369 42 1 0 0.457837 10.824857 -0.975040 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941234 11.084641 4.838253 45 1 0 -0.252088 10.109416 6.148105 46 1 0 -0.484095 6.498938 3.637845 47 1 0 -2.259493 6.516010 3.635504 48 1 0 -1.365083 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440887 3.880614 5.595565 2.843473 0.000000 6 N 5.929241 5.180979 6.188532 3.081977 1.348521 7 N 7.626376 5.322566 5.638300 4.493406 2.190254 8 N 2.553722 5.260803 7.402753 2.758477 4.374074 9 N 9.342942 12.683792 13.138452 9.005810 10.160634 10 C 7.209984 5.840115 6.162437 4.059587 2.080917 11 C 6.591082 4.015310 5.244004 3.806200 1.344607 12 C 4.083921 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712594 3.806516 5.595227 2.956776 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333107 9.520158 4.973996 5.918817 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567877 12.239153 7.971782 9.161680 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695408 8.721528 10.825984 6.070224 7.045370 22 C 6.069392 9.946161 11.621584 6.956298 7.953973 23 C 6.759371 10.210736 11.200744 6.758589 7.995036 24 C 6.292598 9.301517 9.895110 5.600519 7.130575 25 C 4.977810 7.982463 8.958202 4.462488 6.107426 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996723 6.915253 6.805644 4.783535 3.123007 33 H 6.773498 3.408131 5.051726 4.296218 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285819 6.224883 3.355215 4.111652 36 H 2.447841 7.243670 10.599966 6.037769 6.842587 37 H 4.419284 8.733949 11.357567 6.574321 7.300259 38 H 6.766167 10.809413 12.671116 7.978636 8.805130 39 H 7.118210 9.740328 9.732061 5.787290 7.454984 40 H 4.921870 7.361140 7.946752 3.611218 5.605494 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436251 44 H 4.147559 2.310564 6.148625 3.359228 2.072243 45 H 3.493730 3.840092 6.765682 2.719872 2.043209 46 H 4.204657 4.648918 5.471697 2.621515 5.175837 47 H 3.462398 4.386882 6.570144 3.939622 5.954463 48 H 4.608772 3.468555 4.877586 3.357381 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174300 11.262324 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949250 0.000000 11 C 2.201494 1.321381 5.661940 11.333819 2.085491 12 C 2.431346 3.599748 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.605999 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924706 3.169297 10.357390 6.776255 16 C 4.709288 6.425941 1.304314 8.888202 5.980349 17 C 6.026522 8.034780 2.305407 7.756078 7.342363 18 C 5.239034 7.363628 1.377528 6.858529 6.544689 19 C 8.241479 10.387345 6.482331 1.162447 9.101379 20 C 5.627285 7.864355 2.461130 5.389824 6.850474 21 C 6.544134 8.796204 3.730672 4.829841 7.723930 22 C 7.267418 9.518138 4.875012 3.508292 8.339685 23 C 7.187699 9.398156 5.085758 2.591224 8.166550 24 C 6.361077 8.529345 4.248287 3.509031 7.341306 25 C 5.528307 7.723598 2.867694 4.831147 6.642097 26 C 4.020023 4.364045 4.422003 11.336531 4.649149 27 C 4.392776 4.472592 5.178352 11.502845 4.771728 28 C 5.477267 5.047315 6.527624 12.816203 5.617910 29 C 6.168903 5.503013 7.202512 13.906873 6.291073 30 C 5.910149 5.410803 6.683837 13.779425 6.198071 31 C 4.904461 4.860921 5.358900 12.560476 5.426621 32 H 2.100158 2.150233 6.354086 9.653311 1.081882 33 H 3.230262 2.148815 6.155128 12.277550 3.145609 34 H 3.250702 5.033354 1.907762 8.156675 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896282 8.924540 3.349373 7.712748 8.196458 37 H 6.916037 9.122434 4.071973 5.633673 8.120444 38 H 8.100657 10.332438 5.833657 3.490685 9.141732 39 H 6.617772 8.672897 4.888206 3.492413 7.477113 40 H 5.113148 7.202288 2.520603 5.645557 6.203424 41 H 4.183825 4.542643 4.921150 10.694479 4.576754 42 H 7.116285 6.228521 8.275872 14.908414 7.115927 43 H 6.706929 6.081071 7.445289 14.692666 6.967130 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760089 9.209525 3.748490 46 H 5.634117 6.957471 2.985757 9.629469 6.661375 47 H 6.633650 7.914395 3.468601 10.539657 7.738002 48 H 6.077374 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519061 1.503228 2.479230 17 C 7.206682 4.782654 4.811811 3.912256 4.669376 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372451 8.959368 8.919458 8.913839 9.256541 20 C 7.384573 5.359478 5.276394 4.929843 5.474044 21 C 8.377959 6.405276 6.523199 6.142312 6.763311 22 C 9.257165 7.483814 7.588855 7.339880 7.878808 23 C 9.254681 7.671061 7.620574 7.537463 7.927702 24 C 8.365472 6.824776 6.588368 6.593487 6.867886 25 C 7.388011 5.626400 5.333138 5.231902 5.558180 26 C 3.299396 2.514436 1.523585 2.534722 2.994945 27 C 3.722115 3.582389 2.532631 3.619745 3.661445 28 C 4.383947 4.722565 3.806927 4.766820 4.654216 29 C 4.687381 5.081692 4.350803 5.121834 5.093485 30 C 4.352960 4.392765 3.848346 4.420318 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856224 3.584155 4.860729 5.903607 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125364 5.740525 5.871102 4.948550 5.668959 37 H 8.624011 6.561614 6.817069 6.309184 7.040486 38 H 10.097007 8.346866 8.551740 8.271210 8.857158 39 H 8.612309 7.279999 6.928634 7.069269 7.210607 40 H 6.834573 5.136156 4.614361 4.607185 4.787178 41 H 4.015232 3.823540 2.724450 3.859961 3.813349 42 H 5.519588 6.129675 5.434664 6.172693 6.057645 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719974 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513785 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573662 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214326 7.959011 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766100 7.943254 7.057133 8.899259 7.152622 33 H 5.721523 7.617200 7.213856 11.286180 8.078242 34 H 2.424905 4.172536 3.157306 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377439 5.133838 5.001945 9.873144 6.122240 45 H 2.553700 3.920527 3.531730 8.119373 4.475504 46 H 2.763881 4.792070 4.182825 8.565718 5.078430 47 H 2.689415 4.480470 4.393010 9.429884 5.578909 48 H 3.434330 5.703752 5.399355 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070783 9.022837 7.913538 6.703398 27 C 8.694179 9.600962 9.353258 8.130380 7.046297 28 C 10.076946 10.983912 10.711869 9.467196 8.407665 29 C 10.839563 11.846177 11.700406 10.510413 9.369542 30 C 10.323218 11.429822 11.446942 10.351617 9.121680 31 C 8.969771 10.100250 10.178810 9.135864 7.874092 32 H 7.935231 8.383763 8.106378 7.335139 6.827051 33 H 9.098253 10.062469 10.118080 9.212542 8.154962 34 H 5.102221 5.996369 5.841027 4.723037 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272123 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037406 8.658444 7.383499 6.400737 42 H 11.916879 12.912456 12.737792 11.527235 10.408344 43 H 11.054545 12.213350 12.313455 11.264007 10.001438 44 H 7.089071 8.246176 8.555593 7.777342 6.541461 45 H 5.419158 6.518019 6.812558 6.091490 4.901691 46 H 6.433538 7.420459 7.299724 6.144572 4.914771 47 H 6.773998 7.930225 8.086161 7.123700 5.812324 48 H 7.826131 8.928375 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602835 6.421572 7.185123 7.198488 33 H 3.146048 3.667043 4.075624 4.067773 3.593448 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335683 9.140626 10.510389 11.159359 10.518567 38 H 10.050189 10.625924 12.011071 12.843945 12.381483 39 H 8.135179 8.166953 9.449435 10.585145 10.568389 40 H 5.882131 6.108441 7.447378 8.458349 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984973 4.050221 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321361 3.651558 4.732835 5.438465 5.221469 47 H 4.004152 4.723180 5.635486 5.956695 5.402648 48 H 2.662881 3.187413 3.923981 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829146 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748183 8.540566 5.215074 5.204980 37 H 9.141743 8.398334 9.278439 5.632269 6.814799 38 H 11.035870 9.143819 10.905562 7.021002 8.938997 39 H 9.430085 7.381573 9.485098 5.010784 8.078680 40 H 7.114302 6.455501 7.563513 2.741021 5.624198 41 H 3.368866 5.263988 4.229899 3.170420 4.520191 42 H 3.389600 7.965430 4.834760 6.929699 6.060201 43 H 2.135722 7.988078 4.097727 6.552745 4.572316 44 H 2.805729 5.153782 2.678466 3.641384 2.557893 45 H 4.104093 4.597998 3.787167 2.554565 3.024514 46 H 4.246283 7.404449 6.242959 2.640673 3.062152 47 H 4.424729 8.586367 6.822056 3.872560 2.512545 48 H 3.062969 7.870794 5.724472 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305603 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802591 10.084132 7.318125 5.417741 42 H 11.087429 12.242499 13.915520 11.560472 9.477003 43 H 9.722766 11.166676 13.133769 11.533020 9.224030 44 H 6.024568 7.104031 9.055579 8.290698 6.096698 45 H 4.825734 5.525562 7.338755 6.660922 4.586987 46 H 5.803480 6.868651 8.445215 6.372350 4.036981 47 H 5.371165 6.958307 8.858502 7.543640 5.157182 48 H 6.700469 8.105880 9.917541 8.081715 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490572 6.393709 6.056788 4.762208 4.403497 47 H 4.891590 6.870747 5.982613 4.904773 4.822385 48 H 3.550467 5.129566 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696719596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000020 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2791 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3048 2475. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000000513 0.000000107 2 9 0.000000268 0.000001001 0.000000592 3 9 -0.000000241 0.000000578 -0.000000005 4 8 -0.000000119 0.000000070 -0.000000216 5 7 0.000000696 0.000000056 0.000000258 6 7 0.000000610 -0.000000523 0.000000464 7 7 0.000000602 -0.000000319 0.000000393 8 7 -0.000000289 0.000000072 -0.000000073 9 7 -0.000000466 -0.000001940 -0.000001069 10 6 0.000000692 -0.000000777 0.000000472 11 6 0.000000686 0.000000068 0.000000660 12 6 0.000000403 0.000000033 0.000000375 13 6 0.000000111 0.000000363 0.000000161 14 6 -0.000000095 0.000000552 0.000000096 15 6 -0.000000450 0.000000687 -0.000000136 16 6 -0.000000014 0.000000291 -0.000000018 17 6 0.000000018 0.000000120 -0.000000065 18 6 -0.000000133 -0.000000303 -0.000000137 19 6 -0.000000315 -0.000001701 -0.000000830 20 6 -0.000000224 -0.000000519 -0.000000345 21 6 -0.000000102 -0.000000753 -0.000000440 22 6 -0.000000157 -0.000001081 -0.000000563 23 6 -0.000000427 -0.000001223 -0.000000738 24 6 -0.000000471 -0.000001070 -0.000000798 25 6 -0.000000342 -0.000000734 -0.000000501 26 6 0.000000083 0.000000535 0.000000254 27 6 -0.000000094 0.000000468 0.000000066 28 6 -0.000000117 0.000000655 0.000000198 29 6 0.000000033 0.000001002 0.000000346 30 6 0.000000170 0.000001108 0.000000477 31 6 0.000000177 0.000000894 0.000000461 32 1 0.000000816 -0.000000899 0.000000353 33 1 0.000000791 0.000000224 0.000000786 34 1 -0.000000197 -0.000000090 -0.000000058 35 1 -0.000000011 0.000000810 0.000000283 36 1 -0.000000030 0.000000022 -0.000000013 37 1 -0.000000005 -0.000000606 -0.000000217 38 1 -0.000000098 -0.000001259 -0.000000533 39 1 -0.000000538 -0.000001224 -0.000000857 40 1 -0.000000445 -0.000000585 -0.000000552 41 1 -0.000000200 0.000000217 -0.000000100 42 1 0.000000015 0.000001155 0.000000423 43 1 0.000000252 0.000001354 0.000000690 44 1 0.000000523 0.000000387 0.000000539 45 1 0.000000392 0.000000023 0.000000369 46 1 -0.000000595 0.000000525 -0.000000319 47 1 -0.000000592 0.000000886 -0.000000179 48 1 -0.000000472 0.000000936 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000045 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= -6.37D-12 DEPred=-1.38D-11 R= 4.61D-01 Trust test= 4.61D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00293 0.00324 0.00408 0.00703 Eigenvalues --- 0.00821 0.00960 0.01106 0.01379 0.01635 Eigenvalues --- 0.01807 0.01916 0.02049 0.02071 0.02080 Eigenvalues --- 0.02139 0.02150 0.02182 0.02187 0.02193 Eigenvalues --- 0.02198 0.02211 0.02218 0.02232 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02294 0.02425 Eigenvalues --- 0.02481 0.02500 0.03243 0.04632 0.04686 Eigenvalues --- 0.04943 0.05121 0.05483 0.05553 0.05595 Eigenvalues --- 0.05749 0.05971 0.06730 0.06863 0.07347 Eigenvalues --- 0.07440 0.08567 0.08583 0.09810 0.12735 Eigenvalues --- 0.15081 0.15558 0.15774 0.15869 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16022 0.16069 0.16168 0.16868 0.18401 Eigenvalues --- 0.19004 0.19406 0.20736 0.22009 0.22195 Eigenvalues --- 0.22398 0.22944 0.23255 0.23470 0.23948 Eigenvalues --- 0.24435 0.24679 0.24890 0.24917 0.25033 Eigenvalues --- 0.25096 0.25331 0.25798 0.26103 0.27495 Eigenvalues --- 0.27804 0.29491 0.29765 0.30343 0.31214 Eigenvalues --- 0.32639 0.33588 0.34453 0.34510 0.34540 Eigenvalues --- 0.34679 0.34745 0.34818 0.35337 0.35379 Eigenvalues --- 0.35419 0.35476 0.35492 0.35497 0.35583 Eigenvalues --- 0.35685 0.35921 0.35973 0.36514 0.36824 Eigenvalues --- 0.40245 0.40382 0.41060 0.41878 0.42445 Eigenvalues --- 0.42998 0.44496 0.45512 0.45992 0.46741 Eigenvalues --- 0.46884 0.46960 0.47573 0.47766 0.48112 Eigenvalues --- 0.48489 0.48629 0.49292 0.51140 0.52147 Eigenvalues --- 0.52666 0.54029 0.54551 0.56545 0.59602 Eigenvalues --- 0.62952 0.68252 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.30150136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82990818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.220147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976221 6.694764 2 9 0 -1.996083 10.814590 2.800341 3 9 0 2.385684 9.362137 -0.037212 4 8 0 1.081147 8.426677 4.478197 5 7 0 1.112108 11.203157 5.091036 6 7 0 2.121026 10.930791 5.943333 7 7 0 2.693649 12.620114 4.554215 8 7 0 -0.489476 7.380928 6.490349 9 7 0 3.765171 4.212893 11.971177 10 6 0 3.042570 11.805262 5.581955 11 6 0 1.470597 12.207288 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342371 4.378585 15 6 0 -1.365403 7.118356 3.455842 16 6 0 -1.475685 7.893883 5.808071 17 6 0 -2.183914 7.277339 8.050174 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980333 4.693042 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115274 6.360993 10.059326 22 6 0 0.815514 5.787432 10.908888 23 6 0 2.015225 5.282795 10.387687 24 6 0 2.268783 5.360763 9.012036 25 6 0 1.328237 5.933683 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506838 0.054048 30 6 0 -0.784004 10.869553 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999150 11.859997 6.084375 33 1 0 0.817717 12.603258 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733923 7.069906 8.956930 37 1 0 -1.029151 6.767857 10.479560 38 1 0 0.623845 5.735039 11.975153 39 1 0 3.197256 4.970144 8.609482 40 1 0 1.519170 5.987827 7.105233 41 1 0 1.957981 8.676795 2.422373 42 1 0 0.457845 10.824865 -0.975036 43 1 0 -1.571149 11.482239 0.371398 44 1 0 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6.333101 9.520159 4.973994 5.918809 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567880 12.239160 7.971786 9.161697 20 C 3.979761 7.629691 9.468515 4.746037 6.046893 21 C 4.695408 8.721515 10.825975 6.070212 7.045347 22 C 6.069393 9.946151 11.621577 6.956289 7.953958 23 C 6.759370 10.210737 11.200749 6.758592 7.995050 24 C 6.292596 9.301530 9.895127 5.600536 7.130617 25 C 4.977808 7.982476 8.958218 4.462507 6.107468 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834917 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601522 1.352775 4.066060 3.684372 3.676233 32 H 7.996723 6.915242 6.805616 4.783538 3.123007 33 H 6.773474 3.408118 5.051761 4.296242 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599967 6.037767 6.842577 37 H 4.419286 8.733923 11.357548 6.574299 7.300210 38 H 6.766169 10.809395 12.671102 7.978621 8.805100 39 H 7.118208 9.740350 9.732090 5.787318 7.455049 40 H 4.921866 7.361164 7.946782 3.611257 5.605565 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363309 2.554621 4.507585 5.765148 5.436243 44 H 4.147537 2.310566 6.148628 3.359227 2.072243 45 H 3.493720 3.840097 6.765679 2.719869 2.043210 46 H 4.204664 4.648920 5.471706 2.621515 5.175841 47 H 3.462409 4.386882 6.570150 3.939622 5.954464 48 H 4.608778 3.468558 4.877591 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440212 6.428839 0.000000 9 N 9.174327 11.262364 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949290 0.000000 11 C 2.201495 1.321381 5.661949 11.333846 2.085491 12 C 2.431347 3.599747 3.369474 10.035820 3.469843 13 C 3.294093 4.408521 2.965741 10.002563 4.286391 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733887 6.924713 3.169294 10.357385 6.776257 16 C 4.709293 6.425944 1.304314 8.888202 5.980355 17 C 6.026525 8.034774 2.305407 7.756076 7.342365 18 C 5.239043 7.363634 1.377528 6.858528 6.544701 19 C 8.241504 10.387381 6.482331 1.162447 9.101416 20 C 5.627299 7.864370 2.461130 5.389824 6.850493 21 C 6.544119 8.796186 3.730669 4.829841 7.723917 22 C 7.267410 9.518130 4.875009 3.508292 8.339680 23 C 7.187721 9.398186 5.085758 2.591224 8.166583 24 C 6.361131 8.529411 4.248290 3.509031 7.341374 25 C 5.528361 7.723659 2.867698 4.831147 6.642161 26 C 4.020010 4.364045 4.422004 11.336535 4.649140 27 C 4.392757 4.472597 5.178354 11.502850 4.771715 28 C 5.477245 5.047315 6.527626 12.816209 5.617892 29 C 6.168883 5.503005 7.202513 13.906878 6.291053 30 C 5.910134 5.410790 6.683837 13.779429 6.198053 31 C 4.904449 4.860911 5.358900 12.560480 5.426607 32 H 2.100159 2.150233 6.354104 9.653361 1.081882 33 H 3.230263 2.148814 6.155134 12.277574 3.145609 34 H 3.250706 5.033372 1.907764 8.156680 4.390506 35 H 5.082883 6.124311 3.320606 10.941214 6.138535 36 H 6.896284 8.924530 3.349372 7.712744 8.196458 37 H 6.915996 9.122383 4.071967 5.633674 8.120400 38 H 8.100633 10.332408 5.833653 3.490685 9.141708 39 H 6.617850 8.672995 4.888210 3.492413 7.477211 40 H 5.113232 7.202383 2.520610 5.645557 6.203521 41 H 4.183806 4.542655 4.921153 10.694485 4.576745 42 H 7.116264 6.228511 8.275874 14.908420 7.115905 43 H 6.706915 6.081054 7.445289 14.692671 6.967112 44 H 3.259193 3.956112 4.080551 10.965838 4.116205 45 H 2.519575 4.185867 2.760088 9.209526 3.748492 46 H 5.634115 6.957484 2.985753 9.629462 6.661380 47 H 6.633650 7.914400 3.468599 10.539651 7.738005 48 H 6.077368 6.932108 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206669 4.782642 4.811807 3.912256 4.669382 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372475 8.959372 8.919461 8.913839 9.256537 20 C 7.384581 5.359475 5.276393 4.929843 5.474043 21 C 8.377935 6.405251 6.523185 6.142308 6.763314 22 C 9.257151 7.483795 7.588845 7.339877 7.878810 23 C 9.254701 7.671062 7.620576 7.537463 7.927698 24 C 8.365524 6.824799 6.588383 6.593490 6.867877 25 C 7.388061 5.626424 5.333155 5.231905 5.558171 26 C 3.299403 2.514436 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661449 28 C 4.383957 4.722564 3.806927 4.766821 4.654221 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125348 5.740512 5.871098 4.948550 5.668965 37 H 8.623958 6.561568 6.817044 6.309175 7.040493 38 H 10.096975 8.346835 8.551723 8.271205 8.857163 39 H 8.612388 7.280038 6.928659 7.069275 7.210595 40 H 6.834654 5.136202 4.614393 4.607192 4.787161 41 H 4.015251 3.823539 2.724450 3.859963 3.813354 42 H 5.519590 6.129675 5.434664 6.172695 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848205 8.740506 29 C 6.573663 8.983877 8.545985 12.899221 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480718 7.760637 32 H 6.766109 7.943261 7.057149 8.899306 7.152647 33 H 5.721520 7.617181 7.213852 11.286200 8.078245 34 H 2.424905 4.172535 3.157305 7.094214 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916738 10.609860 43 H 6.514816 8.776119 8.661959 13.615661 9.866204 44 H 3.377430 5.133819 5.001933 9.873144 6.122232 45 H 2.553698 3.920515 3.531723 8.119373 4.475499 46 H 2.763881 4.792075 4.182825 8.565712 5.078428 47 H 2.689416 4.480479 4.393013 9.429879 5.578909 48 H 3.434331 5.703757 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022840 7.913553 6.703413 27 C 8.694168 9.600954 9.353262 8.130396 7.046314 28 C 10.076936 10.983905 10.711873 9.467212 8.407681 29 C 10.839552 11.846169 11.700409 10.510429 9.369557 30 C 10.323206 11.429812 11.446945 10.351631 9.121694 31 C 8.969758 10.100240 10.178812 9.135878 7.874106 32 H 7.935223 8.383764 8.106419 7.335217 6.827122 33 H 9.098225 10.062450 10.118096 9.212589 8.155006 34 H 5.102211 5.996361 5.841030 4.723053 3.529165 35 H 6.800776 8.069990 8.397526 7.540880 6.166314 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658449 7.383517 6.400755 42 H 11.916868 12.912447 12.737795 11.527250 10.408359 43 H 11.054532 12.213340 12.313457 11.264021 10.001451 44 H 7.089041 8.246152 8.555591 7.777359 6.541479 45 H 5.419129 6.517996 6.812556 6.091509 4.901713 46 H 6.433541 7.420461 7.299718 6.144560 4.914758 47 H 6.774009 7.930232 8.086157 7.123685 5.812309 48 H 7.826133 8.928375 8.927829 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421547 7.185097 7.198467 33 H 3.146066 3.667074 4.075655 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843930 12.381467 39 H 8.135204 8.166981 9.449462 10.585171 10.568413 40 H 5.882161 6.108473 7.447407 8.458377 8.302537 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651566 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923986 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968835 0.000000 35 H 2.829145 7.117637 4.768022 3.475604 0.000000 36 H 7.850470 8.748189 8.540542 5.215072 5.204980 37 H 9.141718 8.398295 9.278381 5.632249 6.814790 38 H 11.035853 9.143799 10.905525 7.020989 8.938991 39 H 9.430109 7.381684 9.485172 5.010809 8.078688 40 H 7.114329 6.455605 7.563588 2.741060 5.624206 41 H 3.368866 5.263972 4.229934 3.170420 4.520192 42 H 3.389600 7.965401 4.834780 6.929699 6.060201 43 H 2.135722 7.988056 4.097725 6.552744 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246288 7.404453 6.242979 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872558 2.512545 48 H 3.062973 7.870789 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318154 5.417775 42 H 11.087427 12.242477 13.915505 11.560498 9.477030 43 H 9.722761 11.166652 13.133752 11.533043 9.224054 44 H 6.024547 7.103981 9.055544 8.290731 6.096736 45 H 4.825721 5.525512 7.338720 6.660957 4.587032 46 H 5.803486 6.868659 8.445219 6.372333 4.036958 47 H 5.371176 6.958327 8.858515 7.543617 5.157153 48 H 6.700475 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891595 6.870751 5.982615 4.904768 4.822387 48 H 3.550469 5.129571 4.542705 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693532023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000021 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000448 0.000000224 2 9 0.000000350 0.000000981 0.000000589 3 9 -0.000000202 0.000000549 -0.000000019 4 8 -0.000000045 -0.000000032 -0.000000053 5 7 0.000000469 -0.000000219 0.000000602 6 7 0.000000468 -0.000000346 0.000000188 7 7 0.000001073 -0.000000295 0.000000620 8 7 -0.000000126 -0.000000076 -0.000000200 9 7 -0.000000512 -0.000001905 -0.000001116 10 6 0.000000701 -0.000000615 0.000000394 11 6 0.000000644 -0.000000201 0.000000616 12 6 0.000000475 0.000000226 0.000000355 13 6 0.000000020 0.000000412 0.000000141 14 6 -0.000000152 0.000000491 0.000000058 15 6 -0.000000459 0.000000799 -0.000000110 16 6 -0.000000136 0.000000370 0.000000103 17 6 -0.000000120 0.000000063 -0.000000055 18 6 -0.000000132 -0.000000070 -0.000000209 19 6 -0.000000134 -0.000001792 -0.000000666 20 6 -0.000000206 -0.000000561 -0.000000409 21 6 -0.000000152 -0.000000732 -0.000000404 22 6 -0.000000361 -0.000001069 -0.000000478 23 6 -0.000000386 -0.000001244 -0.000000793 24 6 -0.000000377 -0.000001038 -0.000000879 25 6 -0.000000447 -0.000000658 -0.000000582 26 6 0.000000010 0.000000555 0.000000210 27 6 -0.000000085 0.000000435 0.000000090 28 6 -0.000000143 0.000000700 0.000000132 29 6 0.000000043 0.000000987 0.000000362 30 6 0.000000150 0.000001092 0.000000570 31 6 0.000000102 0.000000902 0.000000429 32 1 0.000000760 -0.000000905 0.000000324 33 1 0.000000710 0.000000304 0.000000647 34 1 -0.000000093 -0.000000147 -0.000000103 35 1 0.000000003 0.000000806 0.000000270 36 1 -0.000000075 0.000000017 -0.000000056 37 1 0.000000000 -0.000000673 -0.000000215 38 1 -0.000000119 -0.000001298 -0.000000506 39 1 -0.000000491 -0.000001189 -0.000000861 40 1 -0.000000397 -0.000000537 -0.000000539 41 1 -0.000000202 0.000000201 -0.000000088 42 1 0.000000014 0.000001159 0.000000410 43 1 0.000000265 0.000001353 0.000000684 44 1 0.000000500 0.000000403 0.000000592 45 1 0.000000398 -0.000000002 0.000000301 46 1 -0.000000565 0.000000515 -0.000000306 47 1 -0.000000568 0.000000904 -0.000000175 48 1 -0.000000468 0.000000932 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000060 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= 1.27D-11 DEPred=-1.22D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00306 0.00324 0.00411 0.00715 Eigenvalues --- 0.00827 0.00953 0.01091 0.01384 0.01635 Eigenvalues --- 0.01808 0.01916 0.02046 0.02070 0.02080 Eigenvalues --- 0.02139 0.02149 0.02180 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02233 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02294 0.02420 Eigenvalues --- 0.02482 0.02500 0.03237 0.04631 0.04687 Eigenvalues --- 0.04872 0.05107 0.05483 0.05555 0.05594 Eigenvalues --- 0.05705 0.05966 0.06733 0.06856 0.07337 Eigenvalues --- 0.07448 0.08563 0.08585 0.09793 0.12747 Eigenvalues --- 0.15128 0.15562 0.15765 0.15856 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16022 0.16069 0.16174 0.16889 0.18293 Eigenvalues --- 0.18976 0.19408 0.20744 0.21989 0.22074 Eigenvalues --- 0.22347 0.22943 0.23252 0.23461 0.23954 Eigenvalues --- 0.24425 0.24683 0.24892 0.24918 0.25034 Eigenvalues --- 0.25094 0.25336 0.25800 0.26079 0.27538 Eigenvalues --- 0.27825 0.29501 0.29777 0.30369 0.31222 Eigenvalues --- 0.32646 0.33591 0.34446 0.34510 0.34534 Eigenvalues --- 0.34660 0.34733 0.34816 0.35337 0.35382 Eigenvalues --- 0.35419 0.35477 0.35490 0.35496 0.35590 Eigenvalues --- 0.35685 0.35934 0.35974 0.36510 0.36820 Eigenvalues --- 0.40234 0.40370 0.41127 0.41892 0.42439 Eigenvalues --- 0.43001 0.44492 0.45514 0.45875 0.46726 Eigenvalues --- 0.46882 0.46960 0.47577 0.47770 0.48113 Eigenvalues --- 0.48522 0.48663 0.49238 0.51064 0.52135 Eigenvalues --- 0.52620 0.54024 0.54530 0.56562 0.59599 Eigenvalues --- 0.63015 0.68241 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.16341509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81544461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 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0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.941369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976216 6.694766 2 9 0 -1.996082 10.814601 2.800343 3 9 0 2.385665 9.362111 -0.037222 4 8 0 1.081142 8.426682 4.478198 5 7 0 1.112121 11.203153 5.091036 6 7 0 2.121022 10.930790 5.943354 7 7 0 2.693692 12.620074 4.554209 8 7 0 -0.489479 7.380941 6.490354 9 7 0 3.765184 4.212913 11.971176 10 6 0 3.042584 11.805240 5.581972 11 6 0 1.470639 12.207260 4.271766 12 6 0 -0.110443 10.433810 5.115694 13 6 0 -0.055381 9.193672 4.183585 14 6 0 -1.352722 8.342383 4.378590 15 6 0 -1.365417 7.118368 3.455847 16 6 0 -1.475689 7.893893 5.808076 17 6 0 -2.183920 7.277330 8.050173 18 6 0 -0.864560 7.032010 7.769082 19 6 0 2.980342 4.693058 11.260706 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115304 6.360932 10.059319 22 6 0 0.815487 5.787375 10.908880 23 6 0 2.015231 5.282806 10.387686 24 6 0 2.268817 5.360838 9.012044 25 6 0 1.328267 5.933753 8.171158 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184627 9.290380 1.977401 28 6 0 1.298761 9.721219 0.664964 29 6 0 0.334478 10.506826 0.054042 30 6 0 -0.784010 10.869551 0.796803 31 6 0 -0.896215 10.438669 2.108269 32 1 0 3.999157 11.859972 6.084408 33 1 0 0.817778 12.603222 3.506322 34 1 0 0.899803 7.981511 5.328988 35 1 0 -2.211593 8.976519 4.141977 36 1 0 -2.733931 7.069891 8.956927 37 1 0 -1.029207 6.767740 10.479549 38 1 0 0.623795 5.734931 11.975138 39 1 0 3.197315 4.970273 8.609496 40 1 0 1.519223 5.987945 7.105250 41 1 0 1.957967 8.676783 2.422367 42 1 0 0.457831 10.824849 -0.975044 43 1 0 -1.571154 11.482240 0.371395 44 1 0 -0.941230 11.084648 4.838250 45 1 0 -0.252088 10.109422 6.148103 46 1 0 -0.484099 6.498941 3.637847 47 1 0 -2.259497 6.516015 3.635510 48 1 0 -1.365088 7.426626 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915349 0.000000 3 F 8.709985 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440892 3.880615 5.595568 2.843470 0.000000 6 N 5.929241 5.180981 6.188544 3.081979 1.348521 7 N 7.626381 5.322571 5.638302 4.493399 2.190254 8 N 2.553722 5.260804 7.402752 2.758477 4.374073 9 N 9.342943 12.683795 13.138453 9.005812 10.160636 10 C 7.209985 5.840118 6.162449 4.059585 2.080917 11 C 6.591089 4.015313 5.243999 3.806191 1.344607 12 C 4.083927 3.010231 5.825087 2.419678 1.444700 13 C 4.031224 2.882203 4.878759 1.402410 2.494902 14 C 2.845406 3.002772 5.874928 2.437359 3.842789 15 C 3.712590 3.806516 5.595224 2.956777 5.049505 16 C 1.734742 4.224666 7.157740 2.930840 4.261702 17 C 1.713113 6.333110 9.520157 4.973997 5.918823 18 C 2.540691 6.346393 8.771073 4.069494 5.336444 19 C 8.183349 11.567880 12.239154 7.971783 9.161682 20 C 3.979761 7.629694 9.468512 4.746037 6.046890 21 C 4.695407 8.721538 10.825990 6.070232 7.045389 22 C 6.069392 9.946170 11.621590 6.956305 7.953990 23 C 6.759371 10.210738 11.200744 6.758590 7.995037 24 C 6.292599 9.301512 9.895103 5.600512 7.130561 25 C 4.977811 7.982458 8.958194 4.462479 6.107409 26 C 5.260608 2.372589 3.623905 2.357199 3.010978 27 C 6.418348 3.621794 2.346560 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032856 4.671303 29 C 7.834920 3.615025 2.350759 4.945468 5.144016 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601529 1.352775 4.066060 3.684372 3.676241 32 H 7.996722 6.915256 6.805661 4.783535 3.123007 33 H 6.773508 3.408134 5.051710 4.296206 2.134982 34 H 4.098492 4.775626 5.736729 0.977193 3.237387 35 H 2.843255 2.285820 6.224882 3.355215 4.111652 36 H 2.447840 7.243673 10.599965 6.037771 6.842593 37 H 4.419283 8.733965 11.357579 6.574335 7.300291 38 H 6.766166 10.809425 12.671126 7.978647 8.805156 39 H 7.118211 9.740319 9.732048 5.787277 7.454957 40 H 4.921872 7.361128 7.946737 3.611198 5.605460 41 H 6.555466 4.510836 2.588858 2.248958 3.770914 42 H 8.868626 4.502815 2.595313 5.989788 6.112980 43 H 7.363317 2.554622 4.507585 5.765148 5.436254 44 H 4.147568 2.310563 6.148625 3.359227 2.072244 45 H 3.493735 3.840090 6.765683 2.719872 2.043209 46 H 4.204654 4.648917 5.471693 2.621517 5.175837 47 H 3.462392 4.386882 6.570141 3.939623 5.954462 48 H 4.608769 3.468554 4.877583 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428821 0.000000 9 N 9.174300 11.262320 7.627448 0.000000 10 C 1.320809 1.357195 5.733676 9.949246 0.000000 11 C 2.201494 1.321381 5.661938 11.333818 2.085491 12 C 2.431346 3.599748 3.369476 10.035820 3.469843 13 C 3.294099 4.408513 2.965740 10.002561 4.286392 14 C 4.605999 5.890920 2.475703 10.044543 5.723479 15 C 5.733891 6.924704 3.169297 10.357391 6.776256 16 C 4.709286 6.425940 1.304314 8.888203 5.980347 17 C 6.026523 8.034785 2.305407 7.756078 7.342365 18 C 5.239033 7.363628 1.377528 6.858530 6.544688 19 C 8.241479 10.387341 6.482332 1.162447 9.101375 20 C 5.627285 7.864354 2.461130 5.389825 6.850473 21 C 6.544152 8.796223 3.730674 4.829842 7.723948 22 C 7.267434 9.518155 4.875013 3.508292 8.339700 23 C 7.187699 9.398152 5.085759 2.591224 8.166547 24 C 6.361059 8.529321 4.248286 3.509032 7.341282 25 C 5.528287 7.723574 2.867692 4.831147 6.642073 26 C 4.020029 4.364046 4.422004 11.336533 4.649154 27 C 4.392785 4.472592 5.178352 11.502846 4.771736 28 C 5.477278 5.047318 6.527623 12.816204 5.617920 29 C 6.168912 5.503018 7.202512 13.906874 6.291083 30 C 5.910156 5.410808 6.683837 13.779427 6.198079 31 C 4.904466 4.860924 5.358900 12.560478 5.426626 32 H 2.100158 2.150233 6.354082 9.653305 1.081882 33 H 3.230262 2.148815 6.155126 12.277550 3.145610 34 H 3.250703 5.033347 1.907762 8.156678 4.390491 35 H 5.082881 6.124316 3.320606 10.941214 6.138535 36 H 6.896284 8.924547 3.349373 7.712750 8.196461 37 H 6.916068 9.122470 4.071977 5.633673 8.120477 38 H 8.100683 10.332466 5.833659 3.490685 9.141759 39 H 6.617741 8.672857 4.888203 3.492414 7.477073 40 H 5.113109 7.202244 2.520598 5.645557 6.203380 41 H 4.183836 4.542641 4.921149 10.694480 4.576761 42 H 7.116295 6.228526 8.275872 14.908416 7.115938 43 H 6.706935 6.081078 7.445289 14.692669 6.967138 44 H 3.259189 3.956118 4.080560 10.965842 4.116206 45 H 2.519567 4.185868 2.760091 9.209531 3.748488 46 H 5.634120 6.957467 2.985758 9.629470 6.661376 47 H 6.633651 7.914393 3.468601 10.539657 7.738002 48 H 6.077378 6.932102 4.175959 11.318653 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965547 2.519062 1.503228 2.479230 17 C 7.206689 4.782661 4.811813 3.912256 4.669373 18 C 6.668402 4.379658 4.264193 3.667535 4.343076 19 C 10.372450 8.959373 8.919461 8.913840 9.256542 20 C 7.384575 5.359483 5.276396 4.929843 5.474043 21 C 8.377978 6.405294 6.523208 6.142314 6.763307 22 C 9.257182 7.483830 7.588864 7.339883 7.878806 23 C 9.254681 7.671065 7.620576 7.537464 7.927702 24 C 8.365454 6.824769 6.588363 6.593486 6.867889 25 C 7.387991 5.626390 5.333131 5.231900 5.558184 26 C 3.299393 2.514436 1.523585 2.534722 2.994944 27 C 3.722110 3.582390 2.532631 3.619744 3.661442 28 C 4.383943 4.722566 3.806928 4.766819 4.654213 29 C 4.687380 5.081693 4.350804 5.121833 5.093483 30 C 4.352962 4.392765 3.848346 4.420318 4.634644 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211675 6.627658 7.626977 33 H 1.081165 2.856224 3.584149 4.860727 5.903601 34 H 4.393236 2.660801 1.921889 2.471306 3.063477 35 H 4.900342 2.736175 2.167519 1.093514 2.153953 36 H 8.125373 5.740533 5.871104 4.948549 5.668955 37 H 8.624047 6.561642 6.817085 6.309189 7.040480 38 H 10.097035 8.346889 8.551752 8.271213 8.857154 39 H 8.612276 7.279983 6.928623 7.069267 7.210613 40 H 6.834534 5.136133 4.614345 4.607181 4.787185 41 H 4.015225 3.823541 2.724451 3.859960 3.813347 42 H 5.519588 6.129676 5.434664 6.172693 6.057642 43 H 4.999105 5.073583 4.697649 5.095491 5.347854 44 H 2.719977 1.091225 2.188402 2.810805 4.221652 45 H 3.299901 1.091403 2.176378 2.732215 4.175422 46 H 6.066939 4.219816 2.782662 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862709 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227379 0.000000 21 C 4.719500 3.025826 2.501383 3.715934 1.402369 22 C 5.975375 4.403250 3.772268 2.451104 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798602 24 C 5.541038 4.942166 3.762422 2.451261 2.423766 25 C 4.157942 3.762353 2.485222 3.716717 1.401771 26 C 3.860734 6.240695 5.749565 10.282114 6.756337 27 C 4.868421 7.230355 6.545454 10.513787 7.360892 28 C 6.122768 8.523084 7.898119 11.848201 8.740504 29 C 6.573662 8.983879 8.545986 12.899218 9.539434 30 C 5.869056 8.214328 7.959013 12.720562 9.088495 31 C 4.527720 6.852625 6.606901 11.480717 7.760640 32 H 6.766098 7.943254 7.057130 8.899253 7.152618 33 H 5.721524 7.617210 7.213860 11.286179 8.078244 34 H 2.424905 4.172537 3.157306 7.094212 3.769957 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215166 6.603761 2.939190 37 H 4.825995 2.737684 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407270 40 H 3.779523 4.033443 2.685734 4.591233 2.151710 41 H 4.885277 7.126422 6.265723 9.748412 6.894348 42 H 7.638044 10.050785 9.622581 13.916734 10.609860 43 H 6.514817 8.776125 8.661962 13.615660 9.866206 44 H 3.377443 5.133848 5.001952 9.873150 6.122247 45 H 2.553701 3.920535 3.531736 8.119379 4.475511 46 H 2.763881 4.792067 4.182824 8.565719 5.078429 47 H 2.689414 4.480464 4.393007 9.429883 5.578907 48 H 3.434330 5.703749 5.399354 10.234000 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030454 9.070791 9.022839 7.913532 6.703391 27 C 8.694186 9.600969 9.353259 8.130373 7.046290 28 C 10.076954 10.983919 10.711870 9.467189 8.407658 29 C 10.839571 11.846184 11.700407 10.510407 9.369535 30 C 10.323227 11.429830 11.446944 10.351612 9.121674 31 C 8.969780 10.100258 10.178812 9.135859 7.874086 32 H 7.935247 8.383777 8.106373 7.335112 6.827024 33 H 9.098274 10.062486 10.118081 9.212525 8.154944 34 H 5.102229 5.996376 5.841029 4.723032 3.529139 35 H 6.800784 8.069996 8.397527 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245280 9.037413 8.658445 7.383492 6.400729 42 H 11.916887 12.912463 12.737793 11.527229 10.408337 43 H 11.054553 12.213358 12.313457 11.264002 10.001432 44 H 7.089090 8.246193 8.555599 7.777336 6.541454 45 H 5.419178 6.518037 6.812564 6.091484 4.901682 46 H 6.433534 7.420456 7.299724 6.144576 4.914775 47 H 6.773989 7.930217 8.086160 7.123705 5.812330 48 H 7.826129 8.928373 8.927834 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619016 5.602846 6.421586 7.185136 7.198499 33 H 3.146039 3.667029 4.075610 4.067763 3.593443 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100213 36 H 7.294861 8.306590 9.594205 10.024421 9.210170 37 H 8.335698 9.140640 10.510402 11.159373 10.518581 38 H 10.050201 10.625935 12.011082 12.843956 12.381495 39 H 8.135167 8.166941 9.449422 10.585133 10.568378 40 H 5.882115 6.108425 7.447363 8.458335 8.302497 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984973 4.050220 45 H 3.459902 4.486617 5.711449 6.135110 5.431128 46 H 3.321359 3.651555 4.732832 5.438462 5.221467 47 H 4.004151 4.723178 5.635483 5.956693 5.402647 48 H 2.662881 3.187411 3.923978 4.232591 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464863 0.000000 33 H 3.094772 4.161744 0.000000 34 H 4.431291 5.021863 4.968808 0.000000 35 H 2.829146 7.117636 4.768030 3.475604 0.000000 36 H 7.850477 8.748183 8.540578 5.215075 5.204980 37 H 9.141759 8.398366 9.278475 5.632282 6.814805 38 H 11.035882 9.143845 10.905590 7.021012 8.939001 39 H 9.430075 7.381529 9.485067 5.010773 8.078677 40 H 7.114289 6.455454 7.563477 2.741002 5.624193 41 H 3.368866 5.263999 4.229883 3.170419 4.520191 42 H 3.389600 7.965445 4.834751 6.929699 6.060201 43 H 2.135722 7.988088 4.097726 6.552744 4.572317 44 H 2.805729 5.153781 2.678471 3.641385 2.557894 45 H 4.104092 4.597995 3.787170 2.554566 3.024512 46 H 4.246282 7.404451 6.242950 2.640674 3.062152 47 H 4.424728 8.586368 6.822052 3.872560 2.512545 48 H 3.062968 7.870798 5.724465 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802604 10.084143 7.318112 5.417724 42 H 11.087429 12.242513 13.915531 11.560460 9.476989 43 H 9.722768 11.166691 13.133781 11.533010 9.224017 44 H 6.024578 7.104062 9.055603 8.290684 6.096679 45 H 4.825742 5.525593 7.338779 6.660908 4.586965 46 H 5.803476 6.868645 8.445209 6.372357 4.036991 47 H 5.371158 6.958293 8.858491 7.543650 5.157196 48 H 6.700466 8.105877 9.917538 8.081720 5.697200 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490569 6.393706 6.056787 4.762210 4.403498 47 H 4.891588 6.870744 5.982612 4.904774 4.822384 48 H 3.550466 5.129563 4.542698 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695434380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000038 -0.000010 0.000016 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000469 0.000000130 2 9 0.000000272 0.000000995 0.000000578 3 9 -0.000000232 0.000000585 -0.000000021 4 8 -0.000000045 0.000000070 -0.000000413 5 7 0.000000532 0.000000032 0.000000137 6 7 0.000000753 -0.000000499 0.000000661 7 7 0.000000564 -0.000000432 0.000000440 8 7 -0.000000371 0.000000111 -0.000000206 9 7 -0.000000483 -0.000001922 -0.000001090 10 6 0.000000702 -0.000000739 0.000000340 11 6 0.000000788 0.000000202 0.000000749 12 6 0.000000417 -0.000000101 0.000000318 13 6 0.000000109 0.000000470 0.000000142 14 6 -0.000000110 0.000000492 0.000000114 15 6 -0.000000439 0.000000692 -0.000000103 16 6 0.000000061 0.000000301 -0.000000065 17 6 -0.000000041 0.000000190 -0.000000127 18 6 -0.000000142 -0.000000371 0.000000052 19 6 -0.000000406 -0.000001653 -0.000000911 20 6 -0.000000199 -0.000000520 -0.000000315 21 6 -0.000000106 -0.000000759 -0.000000504 22 6 0.000000032 -0.000001153 -0.000000627 23 6 -0.000000460 -0.000001214 -0.000000688 24 6 -0.000000513 -0.000001080 -0.000000687 25 6 -0.000000317 -0.000000744 -0.000000457 26 6 0.000000094 0.000000526 0.000000261 27 6 -0.000000054 0.000000458 0.000000031 28 6 -0.000000171 0.000000656 0.000000259 29 6 0.000000068 0.000001008 0.000000330 30 6 0.000000190 0.000001098 0.000000461 31 6 0.000000110 0.000000931 0.000000467 32 1 0.000000773 -0.000000907 0.000000329 33 1 0.000000761 0.000000232 0.000000786 34 1 -0.000000238 -0.000000153 0.000000131 35 1 -0.000000003 0.000000830 0.000000285 36 1 0.000000003 0.000000013 -0.000000003 37 1 -0.000000006 -0.000000583 -0.000000209 38 1 -0.000000087 -0.000001245 -0.000000546 39 1 -0.000000561 -0.000001229 -0.000000842 40 1 -0.000000459 -0.000000599 -0.000000581 41 1 -0.000000200 0.000000222 -0.000000098 42 1 0.000000016 0.000001151 0.000000433 43 1 0.000000245 0.000001354 0.000000694 44 1 0.000000524 0.000000406 0.000000503 45 1 0.000000395 0.000000046 0.000000425 46 1 -0.000000595 0.000000533 -0.000000324 47 1 -0.000000600 0.000000880 -0.000000186 48 1 -0.000000470 0.000000948 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000071 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= -1.32D-11 DEPred=-2.94D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00294 0.00324 0.00408 0.00705 Eigenvalues --- 0.00822 0.00960 0.01103 0.01383 0.01637 Eigenvalues --- 0.01807 0.01917 0.02048 0.02071 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02233 0.02238 Eigenvalues --- 0.02247 0.02262 0.02272 0.02294 0.02425 Eigenvalues --- 0.02482 0.02501 0.03244 0.04634 0.04686 Eigenvalues --- 0.04947 0.05123 0.05484 0.05553 0.05595 Eigenvalues --- 0.05759 0.05973 0.06734 0.06863 0.07358 Eigenvalues --- 0.07439 0.08567 0.08584 0.09812 0.12736 Eigenvalues --- 0.15079 0.15560 0.15783 0.15867 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16022 0.16070 0.16167 0.16866 0.18395 Eigenvalues --- 0.19008 0.19399 0.20758 0.22009 0.22198 Eigenvalues --- 0.22385 0.22944 0.23250 0.23475 0.23946 Eigenvalues --- 0.24432 0.24678 0.24886 0.24918 0.25028 Eigenvalues --- 0.25092 0.25334 0.25798 0.26124 0.27471 Eigenvalues --- 0.27807 0.29501 0.29765 0.30342 0.31214 Eigenvalues --- 0.32643 0.33577 0.34452 0.34510 0.34538 Eigenvalues --- 0.34680 0.34730 0.34818 0.35338 0.35386 Eigenvalues --- 0.35419 0.35477 0.35491 0.35497 0.35593 Eigenvalues --- 0.35686 0.35928 0.35973 0.36516 0.36819 Eigenvalues --- 0.40239 0.40388 0.41117 0.41895 0.42445 Eigenvalues --- 0.42998 0.44500 0.45511 0.45982 0.46741 Eigenvalues --- 0.46865 0.46960 0.47568 0.47764 0.48113 Eigenvalues --- 0.48506 0.48627 0.49298 0.51112 0.52120 Eigenvalues --- 0.52672 0.54037 0.54534 0.56538 0.59596 Eigenvalues --- 0.62973 0.68264 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.93686845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84300685D-03 Quartic linear search produced a step of -0.34686. Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 -0.00000 0.00000 3.23731 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 -0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 -0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 -0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 -0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R31 2.77562 -0.00000 -0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 0.00000 2.05042 R37 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 -0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 -0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 -0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 -0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 -0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 -0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 -0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 -0.00000 0.00000 -0.00000 2.15665 A42 1.92752 0.00000 -0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 -0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 0.00000 0.00000 -0.00000 0.00000 2.08839 A47 2.20474 0.00000 -0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 -0.00000 0.00000 -0.00000 2.11501 A49 2.09302 0.00000 -0.00000 0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 0.00000 2.07516 A51 2.10848 -0.00000 -0.00000 0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 -0.00000 0.00000 -0.00000 2.09867 A53 2.07589 0.00000 0.00000 -0.00000 0.00000 2.07590 A54 2.09007 0.00000 -0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 -0.00000 0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A60 2.08984 0.00000 -0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 -0.00000 0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 -0.00000 0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 0.00000 2.09177 A66 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 -0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 -0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 -0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 -0.00000 0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 -0.00000 0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 -0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 -0.00000 0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 -0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00001 3.11757 D3 0.00671 -0.00000 -0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 -0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 -0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 -0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 -0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 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0.00000 0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 -0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 -0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 -0.00000 0.00000 -0.00000 0.00086 D121 3.13831 0.00000 -0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.650012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976223 6.694767 2 9 0 -1.996084 10.814595 2.800341 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081143 8.426679 4.478196 5 7 0 1.112116 11.203153 5.091037 6 7 0 2.121021 10.930790 5.943350 7 7 0 2.693678 12.620083 4.554212 8 7 0 -0.489479 7.380935 6.490352 9 7 0 3.765180 4.212906 11.971175 10 6 0 3.042578 11.805245 5.581969 11 6 0 1.470625 12.207266 4.271772 12 6 0 -0.110445 10.433805 5.115694 13 6 0 -0.055380 9.193669 4.183584 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365413 7.118363 3.455845 16 6 0 -1.475688 7.893889 5.808074 17 6 0 -2.183916 7.277340 8.050175 18 6 0 -0.864558 7.032011 7.769082 19 6 0 2.980340 4.693052 11.260705 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115295 6.360951 10.059321 22 6 0 0.815496 5.787392 10.908882 23 6 0 2.015230 5.282802 10.387686 24 6 0 2.268807 5.360815 9.012041 25 6 0 1.328258 5.933732 8.171155 26 6 0 0.068226 9.646935 2.734245 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721226 0.664967 29 6 0 0.334483 10.506831 0.054044 30 6 0 -0.784008 10.869552 0.796803 31 6 0 -0.896215 10.438667 2.108268 32 1 0 3.999153 11.859978 6.084401 33 1 0 0.817759 12.603231 3.506334 34 1 0 0.899804 7.981508 5.328987 35 1 0 -2.211592 8.976513 4.141973 36 1 0 -2.733925 7.069907 8.956932 37 1 0 -1.029190 6.767775 10.479553 38 1 0 0.623811 5.734964 11.975142 39 1 0 3.197297 4.970233 8.609491 40 1 0 1.519207 5.987910 7.105244 41 1 0 1.957972 8.676789 2.422369 42 1 0 0.457837 10.824856 -0.975041 43 1 0 -1.571153 11.482239 0.371395 44 1 0 -0.941235 11.084640 4.838251 45 1 0 -0.252089 10.109416 6.148104 46 1 0 -0.484094 6.498937 3.637845 47 1 0 -2.259492 6.516008 3.635507 48 1 0 -1.365083 7.426621 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915342 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880615 5.595565 2.843473 0.000000 6 N 5.929234 5.180981 6.188534 3.081979 1.348521 7 N 7.626369 5.322567 5.638298 4.493405 2.190254 8 N 2.553722 5.260804 7.402754 2.758478 4.374075 9 N 9.342943 12.683795 13.138454 9.005813 10.160640 10 C 7.209977 5.840116 6.162438 4.059587 2.080916 11 C 6.591075 4.015311 5.244002 3.806199 1.344607 12 C 4.083915 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712597 3.806516 5.595230 2.956777 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261701 17 C 1.713113 6.333105 9.520158 4.973995 5.918811 18 C 2.540692 6.346391 8.771074 4.069494 5.336439 19 C 8.183348 11.567880 12.239156 7.971784 9.161685 20 C 3.979761 7.629693 9.468514 4.746037 6.046888 21 C 4.695407 8.721531 10.825986 6.070226 7.045374 22 C 6.069392 9.946164 11.621586 6.956301 7.953978 23 C 6.759371 10.210738 11.200746 6.758591 7.995039 24 C 6.292598 9.301518 9.895111 5.600519 7.130576 25 C 4.977810 7.982463 8.958202 4.462488 6.107425 26 C 5.260605 2.372589 3.623905 2.357199 3.010978 27 C 6.418348 3.621795 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834919 3.615025 2.350759 4.945468 5.144014 30 C 6.921816 2.342287 3.607605 4.795735 4.706062 31 C 5.601525 1.352775 4.066060 3.684372 3.676240 32 H 7.996716 6.915254 6.805646 4.783536 3.123007 33 H 6.773492 3.408132 5.051722 4.296216 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237389 35 H 2.843254 2.285819 6.224884 3.355214 4.111651 36 H 2.447841 7.243667 10.599966 6.037768 6.842579 37 H 4.419284 8.733953 11.357570 6.574325 7.300265 38 H 6.766167 10.809417 12.671119 7.978639 8.805137 39 H 7.118211 9.740329 9.732061 5.787290 7.454984 40 H 4.921870 7.361138 7.946751 3.611216 5.605490 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363313 2.554622 4.507585 5.765148 5.436252 44 H 4.147553 2.310565 6.148624 3.359227 2.072243 45 H 3.493723 3.840093 6.765682 2.719872 2.043209 46 H 4.204661 4.648917 5.471699 2.621516 5.175838 47 H 3.462403 4.386882 6.570147 3.939623 5.954463 48 H 4.608774 3.468554 4.877589 3.357381 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174306 11.262330 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949257 0.000000 11 C 2.201495 1.321381 5.661941 11.333824 2.085491 12 C 2.431347 3.599747 3.369476 10.035819 3.469843 13 C 3.294098 4.408515 2.965741 10.002562 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733890 6.924706 3.169296 10.357389 6.776256 16 C 4.709286 6.425939 1.304314 8.888203 5.980347 17 C 6.026516 8.034774 2.305407 7.756078 7.342357 18 C 5.239032 7.363626 1.377528 6.858529 6.544688 19 C 8.241484 10.387350 6.482332 1.162447 9.101385 20 C 5.627285 7.864355 2.461130 5.389824 6.850475 21 C 6.544138 8.796209 3.730673 4.829842 7.723935 22 C 7.267423 9.518144 4.875012 3.508292 8.339691 23 C 7.187703 9.398160 5.085759 2.591224 8.166555 24 C 6.361079 8.529345 4.248287 3.509031 7.341307 25 C 5.528306 7.723596 2.867693 4.831147 6.642096 26 C 4.020025 4.364045 4.422004 11.336534 4.649150 27 C 4.392778 4.472591 5.178354 11.502847 4.771728 28 C 5.477269 5.047314 6.527625 12.816205 5.617911 29 C 6.168905 5.503013 7.202513 13.906875 6.291074 30 C 5.910151 5.410803 6.683838 13.779428 6.198072 31 C 4.904462 4.860921 5.358901 12.560479 5.426622 32 H 2.100158 2.150233 6.354088 9.653319 1.081882 33 H 3.230263 2.148814 6.155128 12.277555 3.145609 34 H 3.250703 5.033353 1.907763 8.156678 4.390494 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896273 8.924532 3.349373 7.712749 8.196449 37 H 6.916043 9.122440 4.071975 5.633674 8.120450 38 H 8.100664 10.332446 5.833658 3.490685 9.141740 39 H 6.617772 8.672896 4.888205 3.492414 7.477113 40 H 5.113144 7.202283 2.520601 5.645557 6.203420 41 H 4.183827 4.542641 4.921151 10.694481 4.576754 42 H 7.116287 6.228520 8.275874 14.908417 7.115928 43 H 6.706931 6.081072 7.445290 14.692669 6.967132 44 H 3.259190 3.956116 4.080558 10.965841 4.116205 45 H 2.519569 4.185868 2.760090 9.209530 3.748490 46 H 5.634119 6.957471 2.985756 9.629468 6.661377 47 H 6.633651 7.914395 3.468600 10.539655 7.738002 48 H 6.077377 6.932104 4.175958 11.318651 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541779 1.563910 0.000000 15 C 5.882669 3.914359 2.559822 1.532915 0.000000 16 C 5.444833 2.965544 2.519061 1.503228 2.479230 17 C 7.206676 4.782649 4.811809 3.912256 4.669379 18 C 6.668397 4.379652 4.264191 3.667535 4.343078 19 C 10.372456 8.959372 8.919461 8.913839 9.256541 20 C 7.384574 5.359479 5.276395 4.929843 5.474044 21 C 8.377963 6.405279 6.523202 6.142313 6.763310 22 C 9.257170 7.483818 7.588858 7.339881 7.878807 23 C 9.254685 7.671064 7.620576 7.537463 7.927701 24 C 8.365473 6.824777 6.588369 6.593487 6.867885 25 C 7.388010 5.626399 5.333138 5.231901 5.558180 26 C 3.299395 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582389 2.532631 3.619745 3.661446 28 C 4.383945 4.722565 3.806927 4.766821 4.654218 29 C 4.687380 5.081692 4.350803 5.121835 5.093487 30 C 4.352961 4.392765 3.848346 4.420319 4.634647 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856223 3.584153 4.860728 5.903606 34 H 4.393242 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125357 5.740519 5.871100 4.948550 5.668962 37 H 8.624017 6.561619 6.817073 6.309186 7.040485 38 H 10.097015 8.346872 8.551744 8.271211 8.857157 39 H 8.612308 7.279999 6.928634 7.069269 7.210607 40 H 6.834568 5.136152 4.614359 4.607184 4.787178 41 H 4.015230 3.823540 2.724450 3.859962 3.813352 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347857 44 H 2.719974 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066945 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282114 6.756337 27 C 4.868422 7.230354 6.545454 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214325 7.959012 12.720562 9.088494 31 C 4.527720 6.852622 6.606899 11.480718 7.760639 32 H 6.766099 7.943248 7.057131 8.899266 7.152622 33 H 5.721521 7.617195 7.213855 11.286184 8.078242 34 H 2.424905 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737686 2.728292 4.581594 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779524 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776122 8.661961 13.615661 9.866205 44 H 3.377438 5.133834 5.001945 9.873148 6.122241 45 H 2.553698 3.920521 3.531729 8.119377 4.475505 46 H 2.763882 4.792073 4.182826 8.565717 5.078430 47 H 2.689415 4.480473 4.393010 9.429881 5.578908 48 H 3.434330 5.703754 5.399355 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030448 9.070786 9.022839 7.913539 6.703398 27 C 8.694181 9.600965 9.353260 8.130380 7.046297 28 C 10.076949 10.983915 10.711871 9.467196 8.407665 29 C 10.839566 11.846180 11.700408 10.510414 9.369542 30 C 10.323221 11.429825 11.446944 10.351618 9.121680 31 C 8.969774 10.100253 10.178812 9.135865 7.874092 32 H 7.935235 8.383769 8.106383 7.335141 6.827050 33 H 9.098257 10.062473 10.118083 9.212542 8.154960 34 H 5.102224 5.996372 5.841029 4.723038 3.529147 35 H 6.800782 8.069994 8.397526 7.540875 6.166309 36 H 2.928328 4.248923 5.272123 5.286904 4.290650 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037409 8.658446 7.383500 6.400737 42 H 11.916881 12.912458 12.737794 11.527236 10.408344 43 H 11.054547 12.213353 12.313457 11.264008 10.001438 44 H 7.089075 8.246180 8.555596 7.777343 6.541460 45 H 5.419162 6.518024 6.812561 6.091491 4.901691 46 H 6.433537 7.420458 7.299723 6.144572 4.914771 47 H 6.773995 7.930222 8.086159 7.123698 5.812323 48 H 7.826131 8.928374 8.927832 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619011 5.602837 6.421574 7.185124 7.198490 33 H 3.146046 3.667040 4.075621 4.067770 3.593447 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294858 8.306589 9.594205 10.024419 9.210167 37 H 8.335686 9.140630 10.510392 11.159363 10.518570 38 H 10.050192 10.625927 12.011075 12.843949 12.381487 39 H 8.135179 8.166953 9.449435 10.585145 10.568389 40 H 5.882129 6.108440 7.447377 8.458348 8.302509 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438466 5.221469 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187416 3.923984 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464857 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021866 4.968814 0.000000 35 H 2.829146 7.117636 4.768028 3.475603 0.000000 36 H 7.850472 8.748174 8.540559 5.215073 5.204979 37 H 9.141747 8.398340 9.278445 5.632272 6.814801 38 H 11.035874 9.143827 10.905568 7.021005 8.938998 39 H 9.430085 7.381574 9.485097 5.010784 8.078680 40 H 7.114301 6.455497 7.563508 2.741019 5.624196 41 H 3.368866 5.263989 4.229895 3.170420 4.520192 42 H 3.389600 7.965432 4.834758 6.929699 6.060202 43 H 2.135722 7.988080 4.097727 6.552744 4.572317 44 H 2.805729 5.153781 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554565 3.024513 46 H 4.246284 7.404451 6.242958 2.640673 3.062152 47 H 4.424730 8.586368 6.822055 3.872559 2.512545 48 H 3.062970 7.870796 5.724472 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305598 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301487 4.958979 4.305259 0.000000 40 H 4.763255 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802595 10.084136 7.318125 5.417740 42 H 11.087428 12.242503 13.915524 11.560472 9.477002 43 H 9.722764 11.166680 13.133773 11.533020 9.224028 44 H 6.024562 7.104037 9.055585 8.290698 6.096695 45 H 4.825726 5.525568 7.338761 6.660923 4.586984 46 H 5.803484 6.868651 8.445213 6.372349 4.036982 47 H 5.371169 6.958304 8.858498 7.543639 5.157183 48 H 6.700471 8.105880 9.917540 8.081715 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403497 47 H 4.891592 6.870749 5.982614 4.904773 4.822384 48 H 3.550470 5.129568 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696275201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000010 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1108 586. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 0.000000503 0.000000161 2 9 0.000000308 0.000000999 0.000000601 3 9 -0.000000224 0.000000559 -0.000000008 4 8 -0.000000118 0.000000006 -0.000000075 5 7 0.000000600 -0.000000161 0.000000452 6 7 0.000000515 -0.000000451 0.000000237 7 7 0.000000884 -0.000000302 0.000000544 8 7 -0.000000167 0.000000029 -0.000000151 9 7 -0.000000404 -0.000001973 -0.000001014 10 6 0.000000719 -0.000000655 0.000000434 11 6 0.000000633 -0.000000048 0.000000649 12 6 0.000000406 0.000000201 0.000000404 13 6 0.000000071 0.000000325 0.000000169 14 6 -0.000000140 0.000000565 0.000000079 15 6 -0.000000447 0.000000752 -0.000000131 16 6 -0.000000059 0.000000331 0.000000053 17 6 -0.000000114 0.000000037 -0.000000056 18 6 -0.000000145 -0.000000134 -0.000000222 19 6 -0.000000604 -0.000001518 -0.000001097 20 6 -0.000000215 -0.000000558 -0.000000372 21 6 -0.000000105 -0.000000722 -0.000000306 22 6 -0.000000053 -0.000001187 -0.000000572 23 6 -0.000000278 -0.000001308 -0.000000657 24 6 -0.000000421 -0.000001078 -0.000000590 25 6 -0.000000329 -0.000000779 -0.000000565 26 6 0.000000031 0.000000563 0.000000225 27 6 -0.000000101 0.000000464 0.000000085 28 6 -0.000000105 0.000000675 0.000000154 29 6 0.000000019 0.000000998 0.000000362 30 6 0.000000157 0.000001105 0.000000523 31 6 0.000000172 0.000000867 0.000000445 32 1 0.000000786 -0.000000906 0.000000339 33 1 0.000000742 0.000000257 0.000000702 34 1 -0.000000125 -0.000000106 -0.000000135 35 1 -0.000000008 0.000000786 0.000000264 36 1 -0.000000057 0.000000005 -0.000000035 37 1 -0.000000016 -0.000000625 -0.000000226 38 1 -0.000000132 -0.000001262 -0.000000566 39 1 -0.000000559 -0.000001181 -0.000000874 40 1 -0.000000432 -0.000000542 -0.000000563 41 1 -0.000000198 0.000000204 -0.000000097 42 1 0.000000016 0.000001157 0.000000411 43 1 0.000000261 0.000001353 0.000000690 44 1 0.000000502 0.000000371 0.000000560 45 1 0.000000401 0.000000038 0.000000326 46 1 -0.000000576 0.000000511 -0.000000306 47 1 -0.000000577 0.000000902 -0.000000176 48 1 -0.000000467 0.000000932 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000027 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 1.23D-11 DEPred=-1.65D-11 R=-7.44D-01 Trust test=-7.44D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00181 0.00296 0.00324 0.00409 0.00713 Eigenvalues --- 0.00830 0.00954 0.01095 0.01385 0.01636 Eigenvalues --- 0.01807 0.01917 0.02047 0.02071 0.02080 Eigenvalues --- 0.02139 0.02149 0.02181 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02294 0.02421 Eigenvalues --- 0.02482 0.02500 0.03239 0.04634 0.04687 Eigenvalues --- 0.04895 0.05112 0.05483 0.05554 0.05595 Eigenvalues --- 0.05735 0.05966 0.06736 0.06861 0.07347 Eigenvalues --- 0.07444 0.08573 0.08589 0.09806 0.12748 Eigenvalues --- 0.15109 0.15571 0.15775 0.15858 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16022 0.16070 0.16171 0.16883 0.18331 Eigenvalues --- 0.19002 0.19413 0.20737 0.21999 0.22110 Eigenvalues --- 0.22346 0.22946 0.23250 0.23462 0.23950 Eigenvalues --- 0.24422 0.24680 0.24889 0.24920 0.25027 Eigenvalues --- 0.25089 0.25338 0.25799 0.26102 0.27498 Eigenvalues --- 0.27827 0.29513 0.29783 0.30363 0.31224 Eigenvalues --- 0.32653 0.33578 0.34449 0.34510 0.34535 Eigenvalues --- 0.34665 0.34727 0.34816 0.35337 0.35387 Eigenvalues --- 0.35419 0.35477 0.35491 0.35497 0.35600 Eigenvalues --- 0.35687 0.35938 0.35973 0.36516 0.36811 Eigenvalues --- 0.40236 0.40364 0.41080 0.41896 0.42446 Eigenvalues --- 0.43001 0.44496 0.45512 0.46020 0.46746 Eigenvalues --- 0.46870 0.46961 0.47571 0.47770 0.48113 Eigenvalues --- 0.48520 0.48667 0.49305 0.51076 0.52101 Eigenvalues --- 0.52611 0.54036 0.54518 0.56560 0.59609 Eigenvalues --- 0.63043 0.68259 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.33364303D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80827910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91256 0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.284970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976213 6.694764 2 9 0 -1.996082 10.814599 2.800344 3 9 0 2.385669 9.362119 -0.037220 4 8 0 1.081143 8.426678 4.478197 5 7 0 1.112119 11.203153 5.091036 6 7 0 2.121026 10.930788 5.943346 7 7 0 2.693681 12.620082 4.554209 8 7 0 -0.489478 7.380938 6.490353 9 7 0 3.765181 4.212913 11.971177 10 6 0 3.042583 11.805242 5.581964 11 6 0 1.470627 12.207267 4.271772 12 6 0 -0.110442 10.433806 5.115696 13 6 0 -0.055379 9.193670 4.183585 14 6 0 -1.352721 8.342380 4.378589 15 6 0 -1.365414 7.118366 3.455845 16 6 0 -1.475689 7.893890 5.808074 17 6 0 -2.183920 7.277329 8.050172 18 6 0 -0.864560 7.032008 7.769081 19 6 0 2.980340 4.693058 11.260707 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115297 6.360948 10.059320 22 6 0 0.815494 5.787391 10.908882 23 6 0 2.015230 5.282805 10.387687 24 6 0 2.268809 5.360821 9.012043 25 6 0 1.328260 5.933736 8.171156 26 6 0 0.068227 9.646936 2.734247 27 6 0 1.184630 9.290383 1.977403 28 6 0 1.298764 9.721224 0.664967 29 6 0 0.334481 10.506831 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896214 10.438669 2.108270 32 1 0 3.999159 11.859974 6.084393 33 1 0 0.817760 12.603233 3.506336 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976516 4.141975 36 1 0 -2.733930 7.069889 8.956926 37 1 0 -1.029194 6.767769 10.479551 38 1 0 0.623807 5.734960 11.975142 39 1 0 3.197301 4.970243 8.609494 40 1 0 1.519210 5.987915 7.105246 41 1 0 1.957970 8.676786 2.422369 42 1 0 0.457835 10.824855 -0.975040 43 1 0 -1.571152 11.482242 0.371398 44 1 0 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6.333108 9.520158 4.973997 5.918821 18 C 2.540692 6.346392 8.771074 4.069494 5.336443 19 C 8.183348 11.567878 12.239156 7.971783 9.161683 20 C 3.979761 7.629693 9.468514 4.746037 6.046890 21 C 4.695407 8.721531 10.825987 6.070227 7.045377 22 C 6.069392 9.946164 11.621587 6.956301 7.953980 23 C 6.759371 10.210737 11.200746 6.758590 7.995038 24 C 6.292598 9.301516 9.895110 5.600518 7.130573 25 C 4.977810 7.982462 8.958201 4.462486 6.107423 26 C 5.260608 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921818 2.342287 3.607605 4.795735 4.706061 31 C 5.601528 1.352775 4.066060 3.684372 3.676239 32 H 7.996728 6.915251 6.805642 4.783535 3.123007 33 H 6.773501 3.408128 5.051727 4.296218 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285819 6.224882 3.355214 4.111651 36 H 2.447841 7.243671 10.599966 6.037770 6.842591 37 H 4.419284 8.733953 11.357571 6.574326 7.300270 38 H 6.766167 10.809416 12.671120 7.978640 8.805140 39 H 7.118210 9.740326 9.732060 5.787287 7.454978 40 H 4.921871 7.361137 7.946749 3.611213 5.605485 41 H 6.555467 4.510836 2.588858 2.248957 3.770913 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436251 44 H 4.147562 2.310565 6.148626 3.359227 2.072243 45 H 3.493735 3.840093 6.765682 2.719872 2.043209 46 H 4.204656 4.648917 5.471696 2.621515 5.175838 47 H 3.462394 4.386882 6.570143 3.939622 5.954463 48 H 4.608770 3.468555 4.877586 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174303 11.262328 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949254 0.000000 11 C 2.201495 1.321381 5.661940 11.333822 2.085491 12 C 2.431347 3.599747 3.369474 10.035816 3.469843 13 C 3.294097 4.408514 2.965740 10.002560 4.286390 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733890 6.924706 3.169298 10.357391 6.776255 16 C 4.709289 6.425941 1.304314 8.888203 5.980350 17 C 6.026527 8.034785 2.305407 7.756077 7.342369 18 C 5.239037 7.363631 1.377528 6.858529 6.544693 19 C 8.241482 10.387349 6.482332 1.162447 9.101383 20 C 5.627288 7.864358 2.461131 5.389824 6.850478 21 C 6.544144 8.796214 3.730673 4.829841 7.723941 22 C 7.267427 9.518148 4.875012 3.508292 8.339695 23 C 7.187702 9.398160 5.085759 2.591224 8.166555 24 C 6.361075 8.529342 4.248287 3.509031 7.341303 25 C 5.528304 7.723595 2.867694 4.831147 6.642094 26 C 4.020023 4.364044 4.422003 11.336532 4.649148 27 C 4.392775 4.472591 5.178353 11.502847 4.771726 28 C 5.477266 5.047314 6.527624 12.816205 5.617909 29 C 6.168902 5.503011 7.202512 13.906874 6.291071 30 C 5.910149 5.410800 6.683837 13.779426 6.198069 31 C 4.904460 4.860918 5.358900 12.560477 5.426619 32 H 2.100159 2.150233 6.354088 9.653316 1.081882 33 H 3.230262 2.148814 6.155127 12.277553 3.145609 34 H 3.250703 5.033354 1.907762 8.156677 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896289 8.924546 3.349373 7.712748 8.196465 37 H 6.916052 9.122448 4.071974 5.633673 8.120460 38 H 8.100670 10.332451 5.833658 3.490685 9.141747 39 H 6.617764 8.672890 4.888206 3.492413 7.477105 40 H 5.113138 7.202278 2.520602 5.645556 6.203414 41 H 4.183825 4.542642 4.921151 10.694481 4.576753 42 H 7.116284 6.228519 8.275873 14.908416 7.115925 43 H 6.706928 6.081068 7.445289 14.692668 6.967128 44 H 3.259191 3.956116 4.080555 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634118 6.957470 2.985759 9.629471 6.661375 47 H 6.633651 7.914394 3.468602 10.539658 7.738002 48 H 6.077375 6.932102 4.175960 11.318653 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206685 4.782657 4.811812 3.912256 4.669375 18 C 6.668401 4.379655 4.264192 3.667535 4.343077 19 C 10.372453 8.959369 8.919459 8.913839 9.256543 20 C 7.384575 5.359479 5.276394 4.929843 5.474044 21 C 8.377966 6.405281 6.523202 6.142312 6.763310 22 C 9.257172 7.483818 7.588858 7.339881 7.878808 23 C 9.254684 7.671061 7.620575 7.537463 7.927703 24 C 8.365470 6.824774 6.588367 6.593487 6.867888 25 C 7.388008 5.626396 5.333137 5.231902 5.558182 26 C 3.299395 2.514436 1.523585 2.534722 2.994945 27 C 3.722115 3.582389 2.532631 3.619745 3.661444 28 C 4.383947 4.722565 3.806927 4.766820 4.654215 29 C 4.687380 5.081693 4.350804 5.121834 5.093485 30 C 4.352959 4.392765 3.848346 4.420318 4.634645 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584154 4.860728 5.903606 34 H 4.393242 2.660799 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125369 5.740529 5.871103 4.948549 5.668957 37 H 8.624023 6.561622 6.817074 6.309185 7.040484 38 H 10.097018 8.346872 8.551744 8.271211 8.857157 39 H 8.612302 7.279994 6.928631 7.069269 7.210611 40 H 6.834564 5.136148 4.614357 4.607185 4.787181 41 H 4.015232 3.823540 2.724450 3.859961 3.813349 42 H 5.519588 6.129676 5.434664 6.172693 6.057644 43 H 4.999100 5.073584 4.697649 5.095491 5.347855 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175423 46 H 6.066944 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860733 6.240694 5.749565 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573662 8.983879 8.545986 12.899218 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088494 31 C 4.527720 6.852624 6.606900 11.480716 7.760639 32 H 6.766102 7.943261 7.057138 8.899265 7.152627 33 H 5.721522 7.617203 7.213857 11.286182 8.078243 34 H 2.424905 4.172536 3.157306 7.094211 3.769957 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939190 37 H 4.825992 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674478 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748413 6.894349 42 H 7.638044 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776124 8.661961 13.615659 9.866205 44 H 3.377439 5.133840 5.001946 9.873144 6.122240 45 H 2.553701 3.920531 3.531732 8.119373 4.475505 46 H 2.763881 4.792069 4.182825 8.565720 5.078431 47 H 2.689414 4.480467 4.393009 9.429884 5.578909 48 H 3.434330 5.703751 5.399354 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030448 9.070786 9.022838 7.913537 6.703397 27 C 8.694182 9.600965 9.353259 8.130379 7.046296 28 C 10.076949 10.983915 10.711871 9.467195 8.407664 29 C 10.839566 11.846180 11.700407 10.510413 9.369541 30 C 10.323221 11.429824 11.446943 10.351616 9.121679 31 C 8.969774 10.100253 10.178811 9.135863 7.874091 32 H 7.935243 8.383775 8.106384 7.335137 6.827048 33 H 9.098259 10.062475 10.118082 9.212540 8.154959 34 H 5.102224 5.996372 5.841028 4.723036 3.529145 35 H 6.800781 8.069994 8.397526 7.540875 6.166309 36 H 2.928329 4.248923 5.272122 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037409 8.658446 7.383499 6.400736 42 H 11.916882 12.912458 12.737793 11.527235 10.408343 43 H 11.054547 12.213353 12.313456 11.264007 10.001437 44 H 7.089075 8.246179 8.555593 7.777339 6.541457 45 H 5.419163 6.518023 6.812558 6.091487 4.901687 46 H 6.433537 7.420459 7.299725 6.144575 4.914774 47 H 6.773995 7.930222 8.086162 7.123703 5.812327 48 H 7.826131 8.928375 8.927834 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185121 7.198486 33 H 3.146047 3.667043 4.075625 4.067772 3.593447 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335687 9.140631 10.510393 11.159363 10.518571 38 H 10.050193 10.625928 12.011076 12.843949 12.381487 39 H 8.135177 8.166951 9.449433 10.585143 10.568387 40 H 5.882127 6.108438 7.447375 8.458346 8.302508 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732834 5.438464 5.221468 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662882 3.187413 3.923981 4.232593 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021866 4.968816 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850475 8.748191 8.540569 5.215074 5.204980 37 H 9.141748 8.398351 9.278449 5.632273 6.814801 38 H 11.035874 9.143835 10.905571 7.021005 8.938998 39 H 9.430083 7.381565 9.485092 5.010782 8.078680 40 H 7.114299 6.455491 7.563505 2.741016 5.624197 41 H 3.368866 5.263987 4.229900 3.170420 4.520191 42 H 3.389600 7.965428 4.834760 6.929700 6.060201 43 H 2.135722 7.988076 4.097726 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024515 46 H 4.246283 7.404449 6.242958 2.640674 3.062152 47 H 4.424729 8.586368 6.822055 3.872560 2.512546 48 H 3.062969 7.870794 5.724471 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305600 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802596 10.084137 7.318123 5.417737 42 H 11.087429 12.242503 13.915524 11.560470 9.477000 43 H 9.722767 11.166680 13.133772 11.533018 9.224027 44 H 6.024571 7.104038 9.055584 8.290692 6.096691 45 H 4.825739 5.525571 7.338761 6.660917 4.586979 46 H 5.803478 6.868650 8.445214 6.372354 4.036986 47 H 5.371161 6.958302 8.858498 7.543644 5.157187 48 H 6.700467 8.105879 9.917541 8.081719 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393708 6.056788 4.762208 4.403497 47 H 4.891590 6.870746 5.982613 4.904772 4.822386 48 H 3.550467 5.129565 4.542699 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695595663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000510 0.000000148 2 9 0.000000279 0.000001001 0.000000596 3 9 -0.000000235 0.000000578 0.000000003 4 8 -0.000000090 0.000000010 -0.000000094 5 7 0.000000553 -0.000000114 0.000000409 6 7 0.000000573 -0.000000475 0.000000305 7 7 0.000000821 -0.000000363 0.000000609 8 7 -0.000000258 0.000000008 -0.000000178 9 7 -0.000000486 -0.000001922 -0.000001088 10 6 0.000000732 -0.000000602 0.000000386 11 6 0.000000718 0.000000000 0.000000618 12 6 0.000000405 0.000000128 0.000000404 13 6 0.000000019 0.000000327 0.000000135 14 6 -0.000000112 0.000000624 0.000000098 15 6 -0.000000453 0.000000711 -0.000000122 16 6 0.000000009 0.000000237 0.000000010 17 6 -0.000000078 0.000000073 -0.000000020 18 6 -0.000000142 -0.000000175 -0.000000183 19 6 -0.000000260 -0.000001734 -0.000000780 20 6 -0.000000215 -0.000000545 -0.000000341 21 6 -0.000000140 -0.000000741 -0.000000394 22 6 -0.000000232 -0.000001070 -0.000000542 23 6 -0.000000367 -0.000001255 -0.000000743 24 6 -0.000000436 -0.000001077 -0.000000799 25 6 -0.000000370 -0.000000707 -0.000000562 26 6 0.000000042 0.000000563 0.000000238 27 6 -0.000000091 0.000000458 0.000000073 28 6 -0.000000098 0.000000659 0.000000166 29 6 0.000000019 0.000001007 0.000000362 30 6 0.000000166 0.000001095 0.000000496 31 6 0.000000177 0.000000887 0.000000457 32 1 0.000000764 -0.000000910 0.000000332 33 1 0.000000727 0.000000260 0.000000701 34 1 -0.000000131 -0.000000089 -0.000000133 35 1 -0.000000007 0.000000798 0.000000277 36 1 -0.000000034 0.000000041 -0.000000029 37 1 0.000000007 -0.000000610 -0.000000220 38 1 -0.000000106 -0.000001254 -0.000000514 39 1 -0.000000527 -0.000001225 -0.000000873 40 1 -0.000000439 -0.000000572 -0.000000556 41 1 -0.000000186 0.000000210 -0.000000097 42 1 0.000000017 0.000001158 0.000000419 43 1 0.000000257 0.000001350 0.000000691 44 1 0.000000517 0.000000401 0.000000534 45 1 0.000000386 -0.000000009 0.000000358 46 1 -0.000000588 0.000000517 -0.000000314 47 1 -0.000000580 0.000000901 -0.000000173 48 1 -0.000000469 0.000000937 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000030 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= -6.82D-12 DEPred=-1.28D-12 R= 5.31D+00 Trust test= 5.31D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00181 0.00295 0.00324 0.00408 0.00710 Eigenvalues --- 0.00821 0.00961 0.01101 0.01383 0.01637 Eigenvalues --- 0.01807 0.01917 0.02047 0.02072 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02234 0.02238 Eigenvalues --- 0.02247 0.02262 0.02272 0.02294 0.02424 Eigenvalues --- 0.02482 0.02501 0.03244 0.04635 0.04687 Eigenvalues --- 0.04932 0.05116 0.05483 0.05553 0.05596 Eigenvalues --- 0.05749 0.05968 0.06737 0.06864 0.07354 Eigenvalues --- 0.07440 0.08569 0.08585 0.09810 0.12743 Eigenvalues --- 0.15094 0.15563 0.15781 0.15861 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16022 0.16071 0.16166 0.16874 0.18366 Eigenvalues --- 0.19005 0.19398 0.20751 0.22007 0.22182 Eigenvalues --- 0.22368 0.22947 0.23247 0.23469 0.23946 Eigenvalues --- 0.24440 0.24679 0.24882 0.24918 0.25023 Eigenvalues --- 0.25088 0.25341 0.25799 0.26124 0.27466 Eigenvalues --- 0.27818 0.29510 0.29772 0.30351 0.31221 Eigenvalues --- 0.32653 0.33569 0.34449 0.34509 0.34535 Eigenvalues --- 0.34670 0.34720 0.34816 0.35338 0.35390 Eigenvalues --- 0.35419 0.35476 0.35490 0.35497 0.35602 Eigenvalues --- 0.35687 0.35940 0.35973 0.36512 0.36810 Eigenvalues --- 0.40242 0.40381 0.41103 0.41897 0.42445 Eigenvalues --- 0.43000 0.44501 0.45513 0.45983 0.46744 Eigenvalues --- 0.46865 0.46960 0.47566 0.47763 0.48113 Eigenvalues --- 0.48528 0.48646 0.49310 0.51070 0.52092 Eigenvalues --- 0.52607 0.54038 0.54507 0.56545 0.59599 Eigenvalues --- 0.63048 0.68259 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.97609564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81192036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.783863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976224 6.694767 2 9 0 -1.996084 10.814590 2.800339 3 9 0 2.385682 9.362132 -0.037213 4 8 0 1.081145 8.426678 4.478197 5 7 0 1.112110 11.203156 5.091036 6 7 0 2.121023 10.930791 5.943339 7 7 0 2.693660 12.620103 4.554214 8 7 0 -0.489478 7.380931 6.490350 9 7 0 3.765175 4.212895 11.971174 10 6 0 3.042572 11.805256 5.581961 11 6 0 1.470608 12.207281 4.271779 12 6 0 -0.110446 10.433803 5.115696 13 6 0 -0.055378 9.193667 4.183585 14 6 0 -1.352718 8.342374 4.378586 15 6 0 -1.365407 7.118359 3.455844 16 6 0 -1.475687 7.893886 5.808072 17 6 0 -2.183915 7.277342 8.050176 18 6 0 -0.864557 7.032010 7.769081 19 6 0 2.980336 4.693044 11.260705 20 6 0 0.123025 6.437690 8.679483 21 6 0 -0.115282 6.360976 10.059324 22 6 0 0.815507 5.787415 10.908885 23 6 0 2.015227 5.282796 10.387685 24 6 0 2.268792 5.360783 9.012037 25 6 0 1.328246 5.933702 8.171151 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184636 9.290387 1.977406 28 6 0 1.298773 9.721231 0.664971 29 6 0 0.334488 10.506834 0.054046 30 6 0 -0.784005 10.869551 0.796804 31 6 0 -0.896213 10.438665 2.108268 32 1 0 3.999150 11.859990 6.084386 33 1 0 0.817734 12.603248 3.506350 34 1 0 0.899806 7.981506 5.328988 35 1 0 -2.211590 8.976508 4.141970 36 1 0 -2.733923 7.069909 8.956932 37 1 0 -1.029166 6.767824 10.479558 38 1 0 0.623832 5.735008 11.975149 39 1 0 3.197272 4.970179 8.609484 40 1 0 1.519184 5.987860 7.105237 41 1 0 1.957979 8.676794 2.422373 42 1 0 0.457843 10.824860 -0.975038 43 1 0 -1.571151 11.482236 0.371395 44 1 0 -0.941239 11.084634 4.838253 45 1 0 -0.252088 10.109413 6.148105 46 1 0 -0.484088 6.498934 3.637847 47 1 0 -2.259486 6.516004 3.635503 48 1 0 -1.365075 7.426617 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440877 3.880612 5.595561 2.843477 0.000000 6 N 5.929236 5.180977 6.188517 3.081975 1.348521 7 N 7.626365 5.322561 5.638300 4.493417 2.190254 8 N 2.553723 5.260804 7.402755 2.758478 4.374079 9 N 9.342942 12.683796 13.138455 9.005814 10.160649 10 C 7.209977 5.840111 6.162425 4.059591 2.080916 11 C 6.591068 4.015305 5.244011 3.806211 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842790 15 C 3.712600 3.806516 5.595233 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918809 18 C 2.540691 6.346389 8.771075 4.069493 5.336441 19 C 8.183348 11.567881 12.239156 7.971785 9.161694 20 C 3.979761 7.629692 9.468514 4.746037 6.046892 21 C 4.695408 8.721522 10.825979 6.070217 7.045359 22 C 6.069392 9.946157 11.621580 6.956293 7.953967 23 C 6.759370 10.210738 11.200747 6.758591 7.995047 24 C 6.292597 9.301525 9.895119 5.600529 7.130602 25 C 4.977809 7.982471 8.958211 4.462498 6.107451 26 C 5.260604 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834918 3.615025 2.350759 4.945468 5.144009 30 C 6.921814 2.342287 3.607605 4.795734 4.706058 31 C 5.601523 1.352775 4.066060 3.684372 3.676237 32 H 7.996719 6.915248 6.805626 4.783537 3.123007 33 H 6.773481 3.408126 5.051746 4.296232 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037767 6.842576 37 H 4.419285 8.733936 11.357556 6.574309 7.300233 38 H 6.766168 10.809405 12.671108 7.978628 8.805116 39 H 7.118209 9.740342 9.732076 5.787306 7.455024 40 H 4.921868 7.361153 7.946768 3.611239 5.605535 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363311 2.554621 4.507585 5.765148 5.436248 44 H 4.147544 2.310566 6.148625 3.359227 2.072243 45 H 3.493719 3.840095 6.765680 2.719871 2.043210 46 H 4.204663 4.648918 5.471704 2.621515 5.175840 47 H 3.462408 4.386881 6.570150 3.939622 5.954463 48 H 4.608777 3.468555 4.877592 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428834 0.000000 9 N 9.174320 11.262352 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949278 0.000000 11 C 2.201495 1.321381 5.661947 11.333839 2.085490 12 C 2.431347 3.599747 3.369476 10.035821 3.469843 13 C 3.294095 4.408519 2.965741 10.002562 4.286391 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733888 6.924711 3.169294 10.357386 6.776257 16 C 4.709290 6.425942 1.304314 8.888202 5.980351 17 C 6.026520 8.034773 2.305407 7.756077 7.342360 18 C 5.239038 7.363631 1.377528 6.858529 6.544695 19 C 8.241498 10.387370 6.482332 1.162447 9.101405 20 C 5.627294 7.864364 2.461130 5.389824 6.850486 21 C 6.544127 8.796195 3.730671 4.829842 7.723924 22 C 7.267416 9.518136 4.875011 3.508292 8.339685 23 C 7.187715 9.398176 5.085758 2.591224 8.166573 24 C 6.361111 8.529386 4.248288 3.509031 7.341348 25 C 5.528340 7.723635 2.867696 4.831147 6.642135 26 C 4.020016 4.364046 4.422004 11.336535 4.649144 27 C 4.392764 4.472594 5.178354 11.502848 4.771719 28 C 5.477254 5.047315 6.527625 12.816206 5.617899 29 C 6.168891 5.503009 7.202513 13.906876 6.291062 30 C 5.910141 5.410797 6.683838 13.779428 6.198061 31 C 4.904455 4.860917 5.358900 12.560480 5.426614 32 H 2.100159 2.150233 6.354098 9.653345 1.081882 33 H 3.230262 2.148814 6.155133 12.277568 3.145609 34 H 3.250705 5.033365 1.907763 8.156679 4.390501 35 H 5.082882 6.124313 3.320606 10.941214 6.138535 36 H 6.896278 8.924529 3.349373 7.712746 8.196453 37 H 6.916015 9.122406 4.071970 5.633674 8.120420 38 H 8.100646 10.332424 5.833655 3.490685 9.141721 39 H 6.617820 8.672956 4.888208 3.492413 7.477173 40 H 5.113197 7.202343 2.520606 5.645557 6.203481 41 H 4.183813 4.542649 4.921152 10.694482 4.576747 42 H 7.116273 6.228515 8.275874 14.908418 7.115914 43 H 6.706922 6.081063 7.445289 14.692670 6.967121 44 H 3.259192 3.956113 4.080555 10.965842 4.116205 45 H 2.519573 4.185867 2.760090 9.209530 3.748492 46 H 5.634116 6.957480 2.985754 9.629463 6.661379 47 H 6.633650 7.914399 3.468599 10.539651 7.738004 48 H 6.077371 6.932106 4.175956 11.318647 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882674 3.914358 2.559822 1.532915 0.000000 16 C 5.444834 2.965543 2.519061 1.503228 2.479230 17 C 7.206671 4.782645 4.811808 3.912256 4.669381 18 C 6.668399 4.379650 4.264190 3.667535 4.343078 19 C 10.372469 8.959374 8.919461 8.913839 9.256537 20 C 7.384579 5.359478 5.276394 4.929843 5.474043 21 C 8.377947 6.405263 6.523192 6.142310 6.763312 22 C 9.257159 7.483806 7.588851 7.339879 7.878808 23 C 9.254696 7.671064 7.620576 7.537463 7.927699 24 C 8.365505 6.824791 6.588377 6.593488 6.867879 25 C 7.388041 5.626415 5.333148 5.231903 5.558174 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722123 3.582388 2.532631 3.619746 3.661449 28 C 4.383953 4.722564 3.806927 4.766822 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352959 4.392765 3.848346 4.420319 4.634648 31 C 3.662052 3.108388 2.562023 3.123648 3.613936 32 H 3.130444 4.456586 5.211672 6.627659 7.626977 33 H 1.081165 2.856223 3.584162 4.860731 5.903615 34 H 4.393253 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736175 2.167519 1.093514 2.153953 36 H 8.125350 5.740515 5.871098 4.948550 5.668965 37 H 8.623982 6.561590 6.817056 6.309180 7.040490 38 H 10.096992 8.346852 8.551732 8.271207 8.857160 39 H 8.612357 7.280024 6.928648 7.069272 7.210598 40 H 6.834620 5.136183 4.614379 4.607188 4.787167 41 H 4.015242 3.823539 2.724450 3.859963 3.813354 42 H 5.519590 6.129675 5.434664 6.172695 6.057648 43 H 4.999098 5.073584 4.697649 5.095491 5.347857 44 H 2.719969 1.091225 2.188401 2.810801 4.221649 45 H 3.299898 1.091403 2.176379 2.732217 4.175423 46 H 6.066954 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707280 3.511177 2.170260 1.092926 48 H 5.862718 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025830 2.501382 3.715934 1.402369 22 C 5.975372 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762349 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545986 12.899219 9.539434 30 C 5.869056 8.214324 7.959011 12.720563 9.088494 31 C 4.527719 6.852620 6.606898 11.480718 7.760638 32 H 6.766105 7.943254 7.057141 8.899291 7.152637 33 H 5.721521 7.617186 7.213853 11.286195 8.078244 34 H 2.424905 4.172534 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603757 2.939189 37 H 4.825989 2.737691 2.728292 4.581594 2.162592 38 H 6.863058 5.066325 4.646345 2.673804 3.406756 39 H 6.183244 5.881581 4.632049 2.674478 3.407269 40 H 3.779526 4.033437 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050784 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661960 13.615661 9.866205 44 H 3.377434 5.133826 5.001939 9.873148 6.122237 45 H 2.553698 3.920517 3.531726 8.119377 4.475503 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480477 4.393012 9.429878 5.578908 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030439 9.070779 9.022839 7.913547 6.703407 27 C 8.694173 9.600958 9.353260 8.130389 7.046307 28 C 10.076941 10.983908 10.711872 9.467205 8.407674 29 C 10.839558 11.846173 11.700408 10.510422 9.369550 30 C 10.323212 11.429817 11.446944 10.351625 9.121688 31 C 8.969765 10.100246 10.178812 9.135872 7.874100 32 H 7.935228 8.383767 8.106406 7.335187 6.827094 33 H 9.098239 10.062461 10.118092 9.212571 8.154989 34 H 5.102215 5.996365 5.841029 4.723046 3.529157 35 H 6.800779 8.069992 8.397526 7.540878 6.166311 36 H 2.928333 4.248925 5.272120 5.286899 4.290645 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245268 9.037402 8.658447 7.383509 6.400747 42 H 11.916874 12.912451 12.737794 11.527243 10.408352 43 H 11.054539 12.213346 12.313457 11.264015 10.001446 44 H 7.089057 8.246166 8.555595 7.777355 6.541473 45 H 5.419144 6.518009 6.812561 6.091505 4.901707 46 H 6.433539 7.420459 7.299719 6.144563 4.914762 47 H 6.774003 7.930227 8.086157 7.123689 5.812314 48 H 7.826132 8.928374 8.927829 7.816193 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619002 5.602824 6.421557 7.185108 7.198477 33 H 3.146060 3.667061 4.075642 4.067785 3.593454 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039581 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335670 9.140615 10.510377 11.159347 10.518555 38 H 10.050181 10.625916 12.011064 12.843937 12.381475 39 H 8.135193 8.166968 9.449449 10.585159 10.568403 40 H 5.882147 6.108459 7.447394 8.458364 8.302525 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221472 47 H 4.004154 4.723184 5.635490 5.956699 5.402650 48 H 2.662884 3.187417 3.923986 4.232598 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464848 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021872 4.968827 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748181 8.540548 5.215072 5.204979 37 H 9.141731 8.398312 9.278407 5.632258 6.814795 38 H 11.035862 9.143811 10.905544 7.020995 8.938995 39 H 9.430099 7.381641 9.485143 5.010799 8.078684 40 H 7.114317 6.455562 7.563556 2.741043 5.624201 41 H 3.368866 5.263977 4.229918 3.170420 4.520193 42 H 3.389600 7.965414 4.834772 6.929699 6.060202 43 H 2.135722 7.988067 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678459 3.641383 2.557890 45 H 4.104094 4.598001 3.787164 2.554564 3.024516 46 H 4.246285 7.404452 6.242971 2.640671 3.062152 47 H 4.424729 8.586369 6.822060 3.872559 2.512545 48 H 3.062971 7.870792 5.724481 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305611 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301481 4.958980 4.305259 0.000000 40 H 4.763247 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802580 10.084125 7.318141 5.417760 42 H 11.087428 12.242488 13.915512 11.560486 9.477017 43 H 9.722763 11.166664 13.133761 11.533033 9.224043 44 H 6.024554 7.104006 9.055563 8.290719 6.096721 45 H 4.825722 5.525536 7.338739 6.660946 4.587015 46 H 5.803485 6.868655 8.445216 6.372338 4.036966 47 H 5.371174 6.958318 8.858508 7.543624 5.157164 48 H 6.700474 8.105883 9.917542 8.081707 5.697186 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528543 0.000000 45 H 4.562661 7.194097 6.082347 1.772484 0.000000 46 H 3.490579 6.393714 6.056791 4.762207 4.403497 47 H 4.891595 6.870750 5.982614 4.904770 4.822386 48 H 3.550471 5.129570 4.542702 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694505184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000013 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000049 0.000000453 0.000000187 2 9 0.000000337 0.000000982 0.000000593 3 9 -0.000000210 0.000000546 -0.000000014 4 8 -0.000000067 -0.000000005 -0.000000029 5 7 0.000000510 -0.000000154 0.000000548 6 7 0.000000528 -0.000000464 0.000000264 7 7 0.000000960 -0.000000368 0.000000670 8 7 -0.000000057 -0.000000018 -0.000000203 9 7 -0.000000403 -0.000001974 -0.000001013 10 6 0.000000715 -0.000000535 0.000000333 11 6 0.000000677 -0.000000089 0.000000533 12 6 0.000000409 0.000000227 0.000000364 13 6 0.000000026 0.000000310 0.000000149 14 6 -0.000000141 0.000000498 0.000000092 15 6 -0.000000462 0.000000791 -0.000000124 16 6 -0.000000243 0.000000427 0.000000044 17 6 -0.000000137 0.000000080 -0.000000072 18 6 -0.000000188 -0.000000137 -0.000000150 19 6 -0.000000597 -0.000001511 -0.000001087 20 6 -0.000000187 -0.000000564 -0.000000395 21 6 -0.000000128 -0.000000751 -0.000000300 22 6 -0.000000120 -0.000001155 -0.000000552 23 6 -0.000000228 -0.000001336 -0.000000660 24 6 -0.000000399 -0.000001082 -0.000000604 25 6 -0.000000345 -0.000000718 -0.000000575 26 6 0.000000028 0.000000570 0.000000202 27 6 -0.000000094 0.000000448 0.000000086 28 6 -0.000000128 0.000000704 0.000000134 29 6 0.000000041 0.000000981 0.000000365 30 6 0.000000149 0.000001106 0.000000557 31 6 0.000000132 0.000000893 0.000000441 32 1 0.000000758 -0.000000927 0.000000334 33 1 0.000000725 0.000000276 0.000000694 34 1 -0.000000113 -0.000000112 -0.000000154 35 1 0.000000012 0.000000793 0.000000278 36 1 -0.000000071 0.000000013 -0.000000051 37 1 -0.000000010 -0.000000647 -0.000000224 38 1 -0.000000137 -0.000001264 -0.000000557 39 1 -0.000000552 -0.000001180 -0.000000883 40 1 -0.000000416 -0.000000550 -0.000000561 41 1 -0.000000208 0.000000198 -0.000000093 42 1 0.000000013 0.000001160 0.000000408 43 1 0.000000264 0.000001354 0.000000682 44 1 0.000000499 0.000000385 0.000000603 45 1 0.000000407 0.000000005 0.000000313 46 1 -0.000000567 0.000000510 -0.000000309 47 1 -0.000000564 0.000000905 -0.000000178 48 1 -0.000000468 0.000000925 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000036 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -1.05D-11 DEPred=-6.78D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00182 0.00301 0.00324 0.00410 0.00715 Eigenvalues --- 0.00831 0.00955 0.01095 0.01385 0.01636 Eigenvalues --- 0.01808 0.01918 0.02047 0.02070 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02272 0.02295 0.02421 Eigenvalues --- 0.02482 0.02500 0.03240 0.04635 0.04687 Eigenvalues --- 0.04894 0.05111 0.05482 0.05554 0.05595 Eigenvalues --- 0.05722 0.05965 0.06739 0.06857 0.07349 Eigenvalues --- 0.07443 0.08567 0.08589 0.09804 0.12749 Eigenvalues --- 0.15120 0.15565 0.15771 0.15851 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16022 0.16072 0.16166 0.16895 0.18321 Eigenvalues --- 0.18990 0.19405 0.20740 0.21999 0.22105 Eigenvalues --- 0.22347 0.22947 0.23243 0.23465 0.23949 Eigenvalues --- 0.24417 0.24681 0.24885 0.24919 0.25022 Eigenvalues --- 0.25087 0.25342 0.25800 0.26109 0.27484 Eigenvalues --- 0.27826 0.29519 0.29776 0.30358 0.31226 Eigenvalues --- 0.32667 0.33571 0.34446 0.34510 0.34532 Eigenvalues --- 0.34658 0.34716 0.34816 0.35338 0.35390 Eigenvalues --- 0.35419 0.35476 0.35490 0.35497 0.35607 Eigenvalues --- 0.35688 0.35946 0.35974 0.36509 0.36803 Eigenvalues --- 0.40249 0.40375 0.41051 0.41893 0.42447 Eigenvalues --- 0.43000 0.44497 0.45510 0.45998 0.46760 Eigenvalues --- 0.46852 0.46961 0.47566 0.47764 0.48113 Eigenvalues --- 0.48541 0.48670 0.49264 0.51030 0.52075 Eigenvalues --- 0.52568 0.54033 0.54491 0.56554 0.59591 Eigenvalues --- 0.63051 0.68227 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.24412446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82361323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 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3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92598 -0.00000 0.00000 -0.00001 -0.00001 0.92598 D31 3.04230 -0.00000 0.00000 -0.00000 -0.00000 3.04229 D32 -1.12733 -0.00000 0.00000 -0.00000 -0.00000 -1.12734 D33 3.05457 -0.00000 0.00000 -0.00000 -0.00000 3.05457 D34 -1.11229 0.00000 0.00000 -0.00000 -0.00000 -1.11230 D35 1.00126 -0.00000 0.00000 -0.00000 -0.00000 1.00126 D36 -1.14022 0.00000 0.00000 -0.00000 -0.00000 -1.14023 D37 0.97609 0.00000 0.00000 -0.00000 -0.00000 0.97609 D38 3.08965 -0.00000 0.00000 -0.00000 -0.00000 3.08964 D39 -1.05364 0.00000 0.00000 -0.00000 -0.00000 -1.05364 D40 1.07467 -0.00000 0.00000 -0.00000 -0.00000 1.07467 D41 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13902 D42 3.11896 -0.00000 0.00000 -0.00000 -0.00000 3.11896 D43 -1.03592 -0.00000 0.00000 -0.00000 -0.00000 -1.03592 D44 1.02844 0.00000 0.00000 -0.00000 -0.00000 1.02844 D45 1.01282 -0.00000 0.00000 -0.00000 -0.00000 1.01282 D46 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D47 -1.07770 0.00000 0.00000 -0.00000 -0.00000 -1.07770 D48 -0.01222 0.00000 0.00000 0.00000 0.00000 -0.01221 D49 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 0.00000 0.00000 -2.11173 D53 1.04535 0.00000 0.00000 0.00000 0.00000 1.04535 D54 1.00706 0.00000 0.00000 -0.00000 -0.00000 1.00706 D55 3.10212 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09028 0.00000 0.00000 -0.00000 -0.00000 -1.09028 D57 -1.13064 -0.00000 0.00000 -0.00000 -0.00000 -1.13064 D58 0.96442 -0.00000 0.00000 -0.00000 -0.00000 0.96442 D59 3.05521 -0.00000 0.00000 -0.00000 -0.00000 3.05521 D60 3.08671 0.00000 0.00000 -0.00000 -0.00000 3.08671 D61 -1.10142 -0.00000 0.00000 -0.00000 -0.00000 -1.10142 D62 0.98937 0.00000 0.00000 -0.00000 -0.00000 0.98937 D63 2.36310 0.00000 0.00000 0.00001 0.00001 2.36312 D64 -0.80578 0.00000 0.00000 0.00001 0.00001 -0.80577 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34313 -0.00000 0.00000 0.00001 0.00001 1.34314 D67 0.30238 0.00000 0.00000 0.00001 0.00001 0.30239 D68 -2.86651 0.00000 0.00000 0.00001 0.00001 -2.86650 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D71 3.10458 -0.00000 0.00000 0.00000 0.00000 3.10458 D72 -0.02209 -0.00000 0.00000 0.00000 0.00000 -0.02209 D73 2.87557 0.00000 0.00000 0.00002 0.00002 2.87559 D74 -0.26716 0.00000 0.00000 0.00002 0.00002 -0.26714 D75 -0.28170 0.00000 0.00000 0.00002 0.00002 -0.28168 D76 2.85875 0.00000 0.00000 0.00002 0.00002 2.85877 D77 3.13060 0.00000 0.00000 0.00000 0.00000 3.13060 D78 -0.02932 0.00000 0.00000 0.00000 0.00000 -0.02931 D79 -0.00986 -0.00000 0.00000 0.00000 0.00000 -0.00986 D80 3.11341 0.00000 0.00000 0.00000 0.00000 3.11341 D81 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D82 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D83 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11731 0.00000 0.00000 -0.00000 -0.00000 -3.11731 D88 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.265926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976213 6.694764 2 9 0 -1.996082 10.814599 2.800344 3 9 0 2.385669 9.362119 -0.037220 4 8 0 1.081142 8.426678 4.478196 5 7 0 1.112119 11.203151 5.091037 6 7 0 2.121024 10.930785 5.943348 7 7 0 2.693683 12.620080 4.554212 8 7 0 -0.489479 7.380938 6.490352 9 7 0 3.765183 4.212916 11.971177 10 6 0 3.042583 11.805239 5.581968 11 6 0 1.470630 12.207265 4.271773 12 6 0 -0.110443 10.433806 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352722 8.342380 4.378588 15 6 0 -1.365415 7.118366 3.455844 16 6 0 -1.475689 7.893889 5.808074 17 6 0 -2.183920 7.277329 8.050171 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693060 11.260707 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115297 6.360949 10.059320 22 6 0 0.815494 5.787392 10.908882 23 6 0 2.015231 5.282807 10.387687 24 6 0 2.268809 5.360823 9.012043 25 6 0 1.328260 5.933737 8.171156 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184629 9.290382 1.977402 28 6 0 1.298764 9.721224 0.664967 29 6 0 0.334481 10.506832 0.054045 30 6 0 -0.784008 10.869554 0.796805 31 6 0 -0.896214 10.438669 2.108270 32 1 0 3.999158 11.859970 6.084398 33 1 0 0.817764 12.603231 3.506336 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976516 4.141974 36 1 0 -2.733931 7.069889 8.956925 37 1 0 -1.029194 6.767769 10.479551 38 1 0 0.623807 5.734962 11.975142 39 1 0 3.197302 4.970245 8.609494 40 1 0 1.519210 5.987916 7.105246 41 1 0 1.957969 8.676785 2.422368 42 1 0 0.457835 10.824856 -0.975040 43 1 0 -1.571152 11.482243 0.371398 44 1 0 -0.941232 11.084642 4.838253 45 1 0 -0.252087 10.109416 6.148105 46 1 0 -0.484097 6.498939 3.637844 47 1 0 -2.259495 6.516012 3.635506 48 1 0 -1.365085 7.426625 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880614 5.595565 2.843473 0.000000 6 N 5.929243 5.180979 6.188534 3.081977 1.348521 7 N 7.626379 5.322567 5.638300 4.493405 2.190254 8 N 2.553722 5.260803 7.402753 2.758477 4.374073 9 N 9.342942 12.683792 13.138453 9.005811 10.160633 10 C 7.209987 5.840115 6.162438 4.059586 2.080916 11 C 6.591085 4.015310 5.244003 3.806198 1.344607 12 C 4.083924 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874929 2.437359 3.842790 15 C 3.712592 3.806516 5.595227 2.956776 5.049505 16 C 1.734743 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333108 9.520158 4.973997 5.918820 18 C 2.540691 6.346391 8.771074 4.069494 5.336442 19 C 8.183348 11.567877 12.239154 7.971782 9.161679 20 C 3.979761 7.629692 9.468513 4.746037 6.046888 21 C 4.695407 8.721531 10.825986 6.070226 7.045375 22 C 6.069392 9.946163 11.621586 6.956300 7.953977 23 C 6.759371 10.210736 11.200745 6.758589 7.995035 24 C 6.292598 9.301515 9.895109 5.600517 7.130569 25 C 4.977810 7.982462 8.958200 4.462485 6.107420 26 C 5.260608 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621794 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144014 30 C 6.921818 2.342287 3.607605 4.795735 4.706062 31 C 5.601528 1.352775 4.066060 3.684372 3.676240 32 H 7.996725 6.915253 6.805646 4.783534 3.123007 33 H 6.773502 3.408131 5.051724 4.296216 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237388 35 H 2.843255 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243671 10.599966 6.037770 6.842590 37 H 4.419284 8.733953 11.357571 6.574326 7.300268 38 H 6.766167 10.809416 12.671119 7.978640 8.805137 39 H 7.118210 9.740326 9.732059 5.787286 7.454974 40 H 4.921870 7.361137 7.946748 3.611212 5.605482 41 H 6.555467 4.510836 2.588858 2.248957 3.770913 42 H 8.868627 4.502815 2.595313 5.989788 6.112977 43 H 7.363316 2.554622 4.507585 5.765148 5.436252 44 H 4.147563 2.310564 6.148625 3.359227 2.072244 45 H 3.493734 3.840092 6.765682 2.719872 2.043209 46 H 4.204655 4.648918 5.471696 2.621516 5.175837 47 H 3.462395 4.386882 6.570144 3.939623 5.954463 48 H 4.608770 3.468555 4.877586 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440198 6.428823 0.000000 9 N 9.174298 11.262321 7.627447 0.000000 10 C 1.320809 1.357195 5.733678 9.949247 0.000000 11 C 2.201494 1.321381 5.661939 11.333817 2.085491 12 C 2.431346 3.599747 3.369474 10.035814 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924706 3.169298 10.357392 6.776255 16 C 4.709287 6.425941 1.304314 8.888203 5.980348 17 C 6.026525 8.034783 2.305407 7.756078 7.342366 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241477 10.387342 6.482331 1.162447 9.101376 20 C 5.627284 7.864354 2.461131 5.389824 6.850474 21 C 6.544140 8.796210 3.730673 4.829841 7.723936 22 C 7.267422 9.518143 4.875012 3.508291 8.339690 23 C 7.187697 9.398154 5.085759 2.591224 8.166548 24 C 6.361070 8.529337 4.248287 3.509031 7.341297 25 C 5.528300 7.723590 2.867694 4.831147 6.642089 26 C 4.020024 4.364045 4.422003 11.336532 4.649150 27 C 4.392777 4.472592 5.178352 11.502845 4.771728 28 C 5.477268 5.047315 6.527624 12.816204 5.617911 29 C 6.168904 5.503013 7.202512 13.906873 6.291074 30 C 5.910150 5.410803 6.683837 13.779425 6.198071 31 C 4.904461 4.860921 5.358900 12.560477 5.426621 32 H 2.100158 2.150233 6.354084 9.653307 1.081882 33 H 3.230262 2.148815 6.155127 12.277549 3.145609 34 H 3.250701 5.033352 1.907762 8.156676 4.390493 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896285 8.924544 3.349373 7.712748 8.196462 37 H 6.916048 9.122445 4.071974 5.633673 8.120455 38 H 8.100665 10.332446 5.833658 3.490684 9.141741 39 H 6.617760 8.672884 4.888205 3.492413 7.477098 40 H 5.113134 7.202274 2.520602 5.645556 6.203409 41 H 4.183827 4.542642 4.921150 10.694480 4.576754 42 H 7.116286 6.228521 8.275873 14.908415 7.115928 43 H 6.706930 6.081071 7.445289 14.692667 6.967131 44 H 3.259190 3.956116 4.080556 10.965836 4.116206 45 H 2.519569 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957470 2.985759 9.629471 6.661375 47 H 6.633650 7.914394 3.468603 10.539659 7.738001 48 H 6.077375 6.932102 4.175960 11.318654 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206684 4.782657 4.811812 3.912256 4.669375 18 C 6.668400 4.379654 4.264191 3.667535 4.343077 19 C 10.372449 8.959368 8.919459 8.913839 9.256543 20 C 7.384573 5.359479 5.276394 4.929843 5.474045 21 C 8.377964 6.405280 6.523202 6.142313 6.763311 22 C 9.257169 7.483818 7.588858 7.339881 7.878809 23 C 9.254680 7.671061 7.620574 7.537463 7.927704 24 C 8.365466 6.824773 6.588367 6.593487 6.867888 25 C 7.388005 5.626396 5.333136 5.231902 5.558183 26 C 3.299395 2.514436 1.523585 2.534722 2.994945 27 C 3.722114 3.582389 2.532631 3.619745 3.661444 28 C 4.383946 4.722565 3.806927 4.766820 4.654216 29 C 4.687381 5.081692 4.350804 5.121834 5.093485 30 C 4.352960 4.392765 3.848346 4.420319 4.634645 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856223 3.584154 4.860729 5.903606 34 H 4.393241 2.660800 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740529 5.871103 4.948549 5.668957 37 H 8.624021 6.561622 6.817074 6.309185 7.040484 38 H 10.097015 8.346872 8.551743 8.271211 8.857158 39 H 8.612298 7.279993 6.928630 7.069269 7.210611 40 H 6.834561 5.136148 4.614357 4.607185 4.787182 41 H 4.015231 3.823540 2.724450 3.859961 3.813349 42 H 5.519588 6.129676 5.434664 6.172693 6.057644 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719974 1.091225 2.188402 2.810804 4.221651 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066944 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740505 29 C 6.573663 8.983879 8.545986 12.899217 9.539434 30 C 5.869056 8.214327 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606900 11.480715 7.760638 32 H 6.766100 7.943257 7.057133 8.899256 7.152621 33 H 5.721523 7.617203 7.213857 11.286178 8.078242 34 H 2.424905 4.172536 3.157306 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674478 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050785 9.622582 13.916734 10.609860 43 H 6.514817 8.776124 8.661961 13.615658 9.866205 44 H 3.377440 5.133842 5.001947 9.873144 6.122241 45 H 2.553700 3.920530 3.531732 8.119372 4.475505 46 H 2.763881 4.792069 4.182825 8.565721 5.078431 47 H 2.689414 4.480468 4.393010 9.429885 5.578910 48 H 3.434330 5.703751 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030448 9.070786 9.022838 7.913537 6.703396 27 C 8.694181 9.600965 9.353259 8.130379 7.046296 28 C 10.076949 10.983915 10.711870 9.467195 8.407664 29 C 10.839566 11.846180 11.700407 10.510412 9.369540 30 C 10.323221 11.429824 11.446943 10.351616 9.121679 31 C 8.969774 10.100253 10.178810 9.135863 7.874090 32 H 7.935237 8.383768 8.106376 7.335130 6.827041 33 H 9.098258 10.062473 10.118079 9.212536 8.154956 34 H 5.102224 5.996371 5.841028 4.723036 3.529145 35 H 6.800781 8.069994 8.397526 7.540875 6.166309 36 H 2.928329 4.248923 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037409 8.658445 7.383498 6.400735 42 H 11.916882 12.912458 12.737793 11.527234 10.408343 43 H 11.054547 12.213352 12.313456 11.264006 10.001437 44 H 7.089075 8.246180 8.555593 7.777338 6.541457 45 H 5.419163 6.518023 6.812558 6.091486 4.901687 46 H 6.433538 7.420460 7.299726 6.144576 4.914774 47 H 6.773996 7.930223 8.086163 7.123704 5.812328 48 H 7.826131 8.928375 8.927835 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602836 6.421573 7.185124 7.198489 33 H 3.146047 3.667041 4.075623 4.067772 3.593448 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335687 9.140631 10.510393 11.159363 10.518571 38 H 10.050192 10.625928 12.011075 12.843949 12.381486 39 H 8.135176 8.166950 9.449432 10.585142 10.568386 40 H 5.882126 6.108437 7.447374 8.458346 8.302507 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732834 5.438464 5.221468 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662882 3.187413 3.923981 4.232593 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021864 4.968814 0.000000 35 H 2.829146 7.117636 4.768029 3.475604 0.000000 36 H 7.850475 8.748187 8.540570 5.215075 5.204980 37 H 9.141747 8.398346 9.278448 5.632273 6.814801 38 H 11.035873 9.143828 10.905569 7.021005 8.938998 39 H 9.430082 7.381557 9.485088 5.010781 8.078680 40 H 7.114299 6.455485 7.563502 2.741015 5.624197 41 H 3.368866 5.263989 4.229897 3.170420 4.520191 42 H 3.389600 7.965432 4.834759 6.929699 6.060202 43 H 2.135722 7.988079 4.097727 6.552744 4.572317 44 H 2.805729 5.153782 2.678466 3.641383 2.557893 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242958 2.640674 3.062152 47 H 4.424729 8.586367 6.822055 3.872560 2.512545 48 H 3.062969 7.870794 5.724471 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305600 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301487 4.958979 4.305259 0.000000 40 H 4.763254 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802596 10.084136 7.318122 5.417736 42 H 11.087429 12.242503 13.915524 11.560469 9.477000 43 H 9.722767 11.166680 13.133772 11.533017 9.224027 44 H 6.024572 7.104039 9.055585 8.290692 6.096691 45 H 4.825738 5.525571 7.338761 6.660916 4.586979 46 H 5.803478 6.868650 8.445214 6.372355 4.036986 47 H 5.371162 6.958303 8.858499 7.543645 5.157188 48 H 6.700467 8.105880 9.917541 8.081719 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393708 6.056788 4.762209 4.403497 47 H 4.891590 6.870746 5.982613 4.904773 4.822385 48 H 3.550467 5.129566 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696391530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000012 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000507 0.000000115 2 9 0.000000272 0.000001005 0.000000598 3 9 -0.000000244 0.000000582 0.000000003 4 8 -0.000000093 0.000000036 -0.000000199 5 7 0.000000591 0.000000032 0.000000244 6 7 0.000000649 -0.000000532 0.000000481 7 7 0.000000620 -0.000000367 0.000000462 8 7 -0.000000269 0.000000011 -0.000000099 9 7 -0.000000482 -0.000001927 -0.000001086 10 6 0.000000726 -0.000000692 0.000000415 11 6 0.000000753 0.000000088 0.000000652 12 6 0.000000369 0.000000027 0.000000373 13 6 0.000000079 0.000000383 0.000000153 14 6 -0.000000095 0.000000573 0.000000097 15 6 -0.000000450 0.000000698 -0.000000125 16 6 -0.000000038 0.000000285 -0.000000017 17 6 0.000000006 0.000000102 -0.000000065 18 6 -0.000000123 -0.000000250 -0.000000106 19 6 -0.000000232 -0.000001751 -0.000000753 20 6 -0.000000231 -0.000000518 -0.000000373 21 6 -0.000000115 -0.000000743 -0.000000445 22 6 -0.000000213 -0.000001068 -0.000000546 23 6 -0.000000434 -0.000001220 -0.000000757 24 6 -0.000000463 -0.000001064 -0.000000843 25 6 -0.000000372 -0.000000719 -0.000000514 26 6 0.000000067 0.000000539 0.000000262 27 6 -0.000000078 0.000000460 0.000000058 28 6 -0.000000119 0.000000656 0.000000180 29 6 0.000000032 0.000001002 0.000000357 30 6 0.000000179 0.000001099 0.000000474 31 6 0.000000155 0.000000898 0.000000450 32 1 0.000000794 -0.000000905 0.000000348 33 1 0.000000776 0.000000227 0.000000774 34 1 -0.000000169 -0.000000104 -0.000000057 35 1 -0.000000013 0.000000812 0.000000275 36 1 -0.000000033 0.000000024 -0.000000017 37 1 -0.000000000 -0.000000605 -0.000000214 38 1 -0.000000096 -0.000001256 -0.000000522 39 1 -0.000000529 -0.000001230 -0.000000860 40 1 -0.000000441 -0.000000582 -0.000000556 41 1 -0.000000192 0.000000215 -0.000000094 42 1 0.000000015 0.000001156 0.000000427 43 1 0.000000254 0.000001352 0.000000693 44 1 0.000000528 0.000000401 0.000000532 45 1 0.000000391 0.000000008 0.000000377 46 1 -0.000000590 0.000000523 -0.000000316 47 1 -0.000000590 0.000000892 -0.000000176 48 1 -0.000000470 0.000000941 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000043 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -1.59D-11 DEPred=-7.27D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00183 0.00294 0.00324 0.00409 0.00709 Eigenvalues --- 0.00824 0.00961 0.01102 0.01384 0.01637 Eigenvalues --- 0.01807 0.01918 0.02048 0.02072 0.02080 Eigenvalues --- 0.02139 0.02150 0.02181 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02234 0.02238 Eigenvalues --- 0.02247 0.02262 0.02273 0.02295 0.02424 Eigenvalues --- 0.02482 0.02501 0.03244 0.04637 0.04687 Eigenvalues --- 0.04938 0.05120 0.05482 0.05553 0.05596 Eigenvalues --- 0.05754 0.05970 0.06740 0.06867 0.07361 Eigenvalues --- 0.07438 0.08568 0.08587 0.09815 0.12740 Eigenvalues --- 0.15090 0.15562 0.15782 0.15859 0.15958 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16073 0.16163 0.16873 0.18379 Eigenvalues --- 0.19008 0.19401 0.20757 0.22008 0.22188 Eigenvalues --- 0.22376 0.22949 0.23248 0.23475 0.23948 Eigenvalues --- 0.24431 0.24678 0.24879 0.24919 0.25018 Eigenvalues --- 0.25087 0.25344 0.25800 0.26141 0.27445 Eigenvalues --- 0.27817 0.29519 0.29772 0.30343 0.31221 Eigenvalues --- 0.32674 0.33562 0.34452 0.34510 0.34536 Eigenvalues --- 0.34675 0.34715 0.34815 0.35338 0.35395 Eigenvalues --- 0.35419 0.35474 0.35491 0.35497 0.35616 Eigenvalues --- 0.35689 0.35939 0.35972 0.36510 0.36809 Eigenvalues --- 0.40248 0.40393 0.41090 0.41899 0.42446 Eigenvalues --- 0.42997 0.44506 0.45512 0.45977 0.46751 Eigenvalues --- 0.46865 0.46960 0.47562 0.47765 0.48113 Eigenvalues --- 0.48528 0.48651 0.49285 0.51051 0.52060 Eigenvalues --- 0.52593 0.54041 0.54494 0.56542 0.59593 Eigenvalues --- 0.63027 0.68248 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.25407435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83203465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 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0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.229650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976220 6.694765 2 9 0 -1.996083 10.814590 2.800341 3 9 0 2.385683 9.362135 -0.037213 4 8 0 1.081146 8.426677 4.478197 5 7 0 1.112109 11.203157 5.091036 6 7 0 2.121027 10.930790 5.943334 7 7 0 2.693653 12.620110 4.554214 8 7 0 -0.489477 7.380929 6.490350 9 7 0 3.765173 4.212895 11.971176 10 6 0 3.042571 11.805259 5.581955 11 6 0 1.470600 12.207286 4.271783 12 6 0 -0.110445 10.433800 5.115697 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365404 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277339 8.050174 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693043 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115278 6.360987 10.059325 22 6 0 0.815511 5.787426 10.908887 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268786 5.360771 9.012037 25 6 0 1.328240 5.933690 8.171150 26 6 0 0.068231 9.646935 2.734247 27 6 0 1.184638 9.290388 1.977406 28 6 0 1.298774 9.721233 0.664971 29 6 0 0.334489 10.506837 0.054048 30 6 0 -0.784004 10.869553 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999152 11.859994 6.084377 33 1 0 0.817722 12.603256 3.506358 34 1 0 0.899807 7.981505 5.328987 35 1 0 -2.211589 8.976506 4.141969 36 1 0 -2.733923 7.069905 8.956930 37 1 0 -1.029157 6.767845 10.479559 38 1 0 0.623839 5.735028 11.975152 39 1 0 3.197262 4.970158 8.609484 40 1 0 1.519175 5.987839 7.105235 41 1 0 1.957980 8.676794 2.422373 42 1 0 0.457844 10.824864 -0.975036 43 1 0 -1.571149 11.482239 0.371398 44 1 0 -0.941240 11.084631 4.838257 45 1 0 -0.252085 10.109409 6.148107 46 1 0 -0.484086 6.498932 3.637846 47 1 0 -2.259484 6.516002 3.635501 48 1 0 -1.365071 7.426616 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880609 5.595560 2.843479 0.000000 6 N 5.929241 5.180974 6.188510 3.081974 1.348521 7 N 7.626365 5.322555 5.638302 4.493422 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005815 10.160651 10 C 7.209981 5.840106 6.162419 4.059593 2.080916 11 C 6.591067 4.015300 5.244016 3.806217 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806517 5.595232 2.956775 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973994 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567880 12.239159 7.971786 9.161696 20 C 3.979761 7.629691 9.468515 4.746037 6.046893 21 C 4.695408 8.721517 10.825977 6.070214 7.045352 22 C 6.069392 9.946153 11.621578 6.956291 7.953961 23 C 6.759370 10.210737 11.200749 6.758592 7.995048 24 C 6.292597 9.301527 9.895125 5.600533 7.130611 25 C 4.977808 7.982474 8.958216 4.462504 6.107462 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996724 6.915244 6.805618 4.783538 3.123007 33 H 6.773477 3.408120 5.051758 4.296240 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842578 37 H 4.419286 8.733927 11.357551 6.574303 7.300219 38 H 6.766168 10.809398 12.671105 7.978624 8.805106 39 H 7.118208 9.740347 9.732085 5.787314 7.455039 40 H 4.921867 7.361160 7.946777 3.611250 5.605554 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148627 3.359227 2.072243 45 H 3.493721 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621515 5.175841 47 H 3.462408 4.386882 6.570150 3.939622 5.954464 48 H 4.608777 3.468557 4.877591 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174324 11.262359 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949286 0.000000 11 C 2.201495 1.321381 5.661949 11.333844 2.085491 12 C 2.431347 3.599747 3.369474 10.035819 3.469843 13 C 3.294093 4.408520 2.965741 10.002562 4.286391 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733887 6.924713 3.169295 10.357386 6.776257 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026525 8.034775 2.305407 7.756076 7.342365 18 C 5.239042 7.363634 1.377528 6.858528 6.544700 19 C 8.241502 10.387377 6.482331 1.162447 9.101412 20 C 5.627298 7.864369 2.461130 5.389824 6.850492 21 C 6.544123 8.796190 3.730669 4.829841 7.723921 22 C 7.267413 9.518133 4.875010 3.508292 8.339683 23 C 7.187719 9.398183 5.085758 2.591224 8.166580 24 C 6.361123 8.529402 4.248289 3.509031 7.341364 25 C 5.528353 7.723651 2.867697 4.831147 6.642152 26 C 4.020011 4.364045 4.422004 11.336535 4.649141 27 C 4.392758 4.472596 5.178354 11.502849 4.771716 28 C 5.477247 5.047315 6.527626 12.816208 5.617893 29 C 6.168885 5.503006 7.202513 13.906877 6.291055 30 C 5.910136 5.410791 6.683837 13.779429 6.198055 31 C 4.904450 4.860912 5.358900 12.560480 5.426609 32 H 2.100159 2.150233 6.354103 9.653355 1.081882 33 H 3.230263 2.148814 6.155134 12.277572 3.145609 34 H 3.250705 5.033370 1.907764 8.156679 4.390505 35 H 5.082883 6.124311 3.320606 10.941213 6.138535 36 H 6.896284 8.924532 3.349372 7.712745 8.196458 37 H 6.916004 9.122392 4.071968 5.633674 8.120409 38 H 8.100638 10.332415 5.833654 3.490685 9.141714 39 H 6.617838 8.672981 4.888210 3.492413 7.477196 40 H 5.113218 7.202369 2.520609 5.645557 6.203506 41 H 4.183808 4.542653 4.921153 10.694484 4.576745 42 H 7.116266 6.228512 8.275874 14.908419 7.115906 43 H 6.706917 6.081056 7.445289 14.692670 6.967114 44 H 3.259193 3.956112 4.080552 10.965838 4.116205 45 H 2.519575 4.185867 2.760088 9.209526 3.748493 46 H 5.634115 6.957483 2.985754 9.629463 6.661380 47 H 6.633650 7.914400 3.468600 10.539652 7.738005 48 H 6.077369 6.932107 4.175957 11.318647 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811808 3.912256 4.669381 18 C 6.668400 4.379648 4.264189 3.667535 4.343078 19 C 10.372473 8.959372 8.919461 8.913839 9.256538 20 C 7.384580 5.359475 5.276393 4.929843 5.474043 21 C 8.377940 6.405255 6.523188 6.142308 6.763314 22 C 9.257154 7.483798 7.588847 7.339878 7.878810 23 C 9.254699 7.671062 7.620576 7.537463 7.927699 24 C 8.365517 6.824795 6.588381 6.593489 6.867878 25 C 7.388054 5.626420 5.333152 5.231905 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661449 28 C 4.383956 4.722564 3.806927 4.766821 4.654221 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623967 6.561576 6.817048 6.309177 7.040492 38 H 10.096981 8.346841 8.551726 8.271205 8.857162 39 H 8.612377 7.280032 6.928655 7.069274 7.210597 40 H 6.834642 5.136194 4.614388 4.607191 4.787164 41 H 4.015249 3.823539 2.724450 3.859963 3.813354 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347858 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025830 2.501382 3.715933 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545986 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852620 6.606897 11.480718 7.760638 32 H 6.766108 7.943261 7.057148 8.899301 7.152644 33 H 5.721520 7.617183 7.213852 11.286198 8.078245 34 H 2.424905 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863057 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615661 9.866204 44 H 3.377431 5.133821 5.001935 9.873144 6.122233 45 H 2.553699 3.920516 3.531724 8.119373 4.475500 46 H 2.763881 4.792074 4.182825 8.565713 5.078429 47 H 2.689416 4.480478 4.393013 9.429879 5.578909 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022839 7.913551 6.703411 27 C 8.694170 9.600956 9.353261 8.130394 7.046311 28 C 10.076938 10.983906 10.711873 9.467209 8.407679 29 C 10.839554 11.846170 11.700409 10.510426 9.369554 30 C 10.323208 11.429814 11.446944 10.351629 9.121692 31 C 8.969761 10.100242 10.178812 9.135876 7.874103 32 H 7.935226 8.383767 8.106415 7.335206 6.827112 33 H 9.098230 10.062454 10.118094 9.212582 8.155000 34 H 5.102212 5.996363 5.841030 4.723050 3.529162 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658448 7.383514 6.400752 42 H 11.916870 12.912449 12.737795 11.527248 10.408356 43 H 11.054534 12.213342 12.313457 11.264019 10.001449 44 H 7.089046 8.246156 8.555591 7.777356 6.541475 45 H 5.419134 6.518000 6.812557 6.091506 4.901710 46 H 6.433541 7.420461 7.299719 6.144562 4.914761 47 H 6.774007 7.930231 8.086158 7.123688 5.812311 48 H 7.826133 8.928375 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421549 7.185099 7.198469 33 H 3.146065 3.667071 4.075652 4.067791 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335663 9.140609 10.510371 11.159341 10.518547 38 H 10.050176 10.625912 12.011059 12.843932 12.381469 39 H 8.135200 8.166976 9.449458 10.585167 10.568409 40 H 5.882156 6.108468 7.447402 8.458372 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438471 5.221473 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968833 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850470 8.748189 8.540544 5.215072 5.204980 37 H 9.141723 8.398303 9.278390 5.632252 6.814791 38 H 11.035856 9.143805 10.905531 7.020991 8.938992 39 H 9.430105 7.381668 9.485161 5.010805 8.078687 40 H 7.114325 6.455589 7.563576 2.741054 5.624204 41 H 3.368866 5.263973 4.229930 3.170420 4.520192 42 H 3.389600 7.965404 4.834778 6.929699 6.060201 43 H 2.135722 7.988059 4.097726 6.552744 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024519 46 H 4.246287 7.404452 6.242977 2.640671 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512545 48 H 3.062972 7.870790 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802575 10.084121 7.318150 5.417770 42 H 11.087428 12.242481 13.915507 11.560493 9.477026 43 H 9.722762 11.166656 13.133755 11.533040 9.224050 44 H 6.024550 7.103989 9.055550 8.290725 6.096730 45 H 4.825722 5.525520 7.338726 6.660951 4.587025 46 H 5.803485 6.868658 8.445219 6.372335 4.036962 47 H 5.371174 6.958324 8.858513 7.543621 5.157158 48 H 6.700474 8.105884 9.917543 8.081706 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393715 6.056792 4.762206 4.403496 47 H 4.891595 6.870750 5.982615 4.904769 4.822387 48 H 3.550470 5.129571 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693734184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000000458 0.000000214 2 9 0.000000354 0.000000976 0.000000583 3 9 -0.000000196 0.000000544 -0.000000025 4 8 -0.000000065 -0.000000018 -0.000000021 5 7 0.000000574 -0.000000239 0.000000677 6 7 0.000000384 -0.000000327 0.000000091 7 7 0.000001138 -0.000000231 0.000000608 8 7 -0.000000128 -0.000000029 -0.000000200 9 7 -0.000000487 -0.000001922 -0.000001091 10 6 0.000000682 -0.000000664 0.000000442 11 6 0.000000536 -0.000000271 0.000000614 12 6 0.000000505 0.000000275 0.000000367 13 6 0.000000018 0.000000390 0.000000134 14 6 -0.000000155 0.000000493 0.000000061 15 6 -0.000000460 0.000000795 -0.000000122 16 6 -0.000000115 0.000000352 0.000000124 17 6 -0.000000136 0.000000068 -0.000000030 18 6 -0.000000137 -0.000000086 -0.000000284 19 6 -0.000000279 -0.000001703 -0.000000796 20 6 -0.000000199 -0.000000567 -0.000000396 21 6 -0.000000145 -0.000000741 -0.000000354 22 6 -0.000000274 -0.000001101 -0.000000504 23 6 -0.000000334 -0.000001272 -0.000000764 24 6 -0.000000383 -0.000001055 -0.000000769 25 6 -0.000000407 -0.000000678 -0.000000588 26 6 0.000000018 0.000000557 0.000000191 27 6 -0.000000114 0.000000445 0.000000110 28 6 -0.000000126 0.000000696 0.000000143 29 6 0.000000038 0.000000989 0.000000352 30 6 0.000000131 0.000001099 0.000000584 31 6 0.000000133 0.000000888 0.000000449 32 1 0.000000781 -0.000000901 0.000000328 33 1 0.000000709 0.000000318 0.000000636 34 1 -0.000000101 -0.000000126 -0.000000137 35 1 0.000000007 0.000000799 0.000000273 36 1 -0.000000082 0.000000019 -0.000000051 37 1 -0.000000005 -0.000000666 -0.000000219 38 1 -0.000000126 -0.000001288 -0.000000521 39 1 -0.000000512 -0.000001185 -0.000000868 40 1 -0.000000404 -0.000000541 -0.000000539 41 1 -0.000000206 0.000000203 -0.000000095 42 1 0.000000015 0.000001162 0.000000401 43 1 0.000000265 0.000001355 0.000000679 44 1 0.000000501 0.000000389 0.000000601 45 1 0.000000402 0.000000000 0.000000279 46 1 -0.000000569 0.000000514 -0.000000307 47 1 -0.000000568 0.000000903 -0.000000176 48 1 -0.000000469 0.000000926 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000054 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 DE= 3.77D-11 DEPred=-1.23D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00306 0.00324 0.00411 0.00717 Eigenvalues --- 0.00833 0.00954 0.01089 0.01388 0.01636 Eigenvalues --- 0.01808 0.01918 0.02046 0.02071 0.02080 Eigenvalues --- 0.02139 0.02149 0.02180 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02234 0.02238 Eigenvalues --- 0.02246 0.02262 0.02273 0.02295 0.02420 Eigenvalues --- 0.02483 0.02500 0.03238 0.04635 0.04687 Eigenvalues --- 0.04874 0.05110 0.05482 0.05555 0.05594 Eigenvalues --- 0.05713 0.05965 0.06742 0.06855 0.07351 Eigenvalues --- 0.07444 0.08566 0.08591 0.09798 0.12753 Eigenvalues --- 0.15134 0.15567 0.15767 0.15852 0.15956 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16072 0.16168 0.16898 0.18290 Eigenvalues --- 0.18992 0.19401 0.20758 0.21989 0.22071 Eigenvalues --- 0.22341 0.22948 0.23244 0.23467 0.23954 Eigenvalues --- 0.24413 0.24680 0.24880 0.24920 0.25019 Eigenvalues --- 0.25086 0.25348 0.25801 0.26122 0.27484 Eigenvalues --- 0.27835 0.29526 0.29784 0.30363 0.31231 Eigenvalues --- 0.32675 0.33568 0.34444 0.34510 0.34529 Eigenvalues --- 0.34648 0.34712 0.34815 0.35338 0.35394 Eigenvalues --- 0.35419 0.35475 0.35489 0.35497 0.35617 Eigenvalues --- 0.35689 0.35951 0.35974 0.36503 0.36804 Eigenvalues --- 0.40244 0.40379 0.41112 0.41904 0.42442 Eigenvalues --- 0.43003 0.44490 0.45514 0.45907 0.46740 Eigenvalues --- 0.46874 0.46961 0.47569 0.47769 0.48113 Eigenvalues --- 0.48541 0.48686 0.49239 0.50971 0.52041 Eigenvalues --- 0.52537 0.54031 0.54470 0.56561 0.59598 Eigenvalues --- 0.63091 0.68231 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.76215063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82077521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 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 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.347077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976213 6.694765 2 9 0 -1.996082 10.814602 2.800343 3 9 0 2.385664 9.362112 -0.037223 4 8 0 1.081141 8.426681 4.478197 5 7 0 1.112122 11.203151 5.091037 6 7 0 2.121022 10.930787 5.943354 7 7 0 2.693693 12.620072 4.554211 8 7 0 -0.489479 7.380941 6.490354 9 7 0 3.765185 4.212918 11.971177 10 6 0 3.042585 11.805236 5.581974 11 6 0 1.470640 12.207258 4.271768 12 6 0 -0.110442 10.433809 5.115694 13 6 0 -0.055381 9.193671 4.183585 14 6 0 -1.352723 8.342383 4.378590 15 6 0 -1.365418 7.118369 3.455846 16 6 0 -1.475690 7.893892 5.808076 17 6 0 -2.183921 7.277328 8.050172 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980343 4.693062 11.260707 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115304 6.360934 10.059318 22 6 0 0.815488 5.787377 10.908880 23 6 0 2.015232 5.282808 10.387687 24 6 0 2.268817 5.360839 9.012045 25 6 0 1.328268 5.933753 8.171158 26 6 0 0.068224 9.646936 2.734245 27 6 0 1.184626 9.290380 1.977401 28 6 0 1.298760 9.721220 0.664964 29 6 0 0.334478 10.506827 0.054042 30 6 0 -0.784010 10.869552 0.796803 31 6 0 -0.896216 10.438670 2.108269 32 1 0 3.999158 11.859967 6.084409 33 1 0 0.817779 12.603222 3.506325 34 1 0 0.899802 7.981510 5.328988 35 1 0 -2.211593 8.976519 4.141977 36 1 0 -2.733932 7.069888 8.956925 37 1 0 -1.029207 6.767741 10.479549 38 1 0 0.623795 5.734935 11.975138 39 1 0 3.197316 4.970274 8.609497 40 1 0 1.519223 5.987944 7.105249 41 1 0 1.957966 8.676783 2.422367 42 1 0 0.457831 10.824851 -0.975043 43 1 0 -1.571154 11.482241 0.371396 44 1 0 -0.941229 11.084647 4.838250 45 1 0 -0.252088 10.109421 6.148103 46 1 0 -0.484101 6.498941 3.637845 47 1 0 -2.259498 6.516016 3.635509 48 1 0 -1.365090 7.426627 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915350 0.000000 3 F 8.709985 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440893 3.880616 5.595568 2.843470 0.000000 6 N 5.929242 5.180981 6.188544 3.081978 1.348520 7 N 7.626382 5.322572 5.638302 4.493399 2.190254 8 N 2.553722 5.260804 7.402752 2.758477 4.374071 9 N 9.342943 12.683794 13.138453 9.005812 10.160631 10 C 7.209986 5.840119 6.162448 4.059584 2.080916 11 C 6.591090 4.015314 5.243999 3.806191 1.344607 12 C 4.083928 3.010231 5.825086 2.419678 1.444700 13 C 4.031225 2.882203 4.878759 1.402410 2.494902 14 C 2.845406 3.002772 5.874928 2.437359 3.842789 15 C 3.712589 3.806516 5.595224 2.956777 5.049505 16 C 1.734743 4.224667 7.157740 2.930840 4.261702 17 C 1.713113 6.333111 9.520157 4.973997 5.918823 18 C 2.540691 6.346393 8.771073 4.069494 5.336442 19 C 8.183348 11.567879 12.239154 7.971783 9.161678 20 C 3.979761 7.629694 9.468513 4.746037 6.046888 21 C 4.695407 8.721537 10.825990 6.070232 7.045386 22 C 6.069392 9.946169 11.621590 6.956305 7.953986 23 C 6.759371 10.210738 11.200745 6.758590 7.995034 24 C 6.292599 9.301512 9.895104 5.600512 7.130558 25 C 4.977811 7.982458 8.958195 4.462480 6.107407 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418348 3.621794 2.346560 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032856 4.671303 29 C 7.834920 3.615025 2.350759 4.945468 5.144017 30 C 6.921819 2.342287 3.607605 4.795734 4.706065 31 C 5.601530 1.352775 4.066060 3.684372 3.676242 32 H 7.996723 6.915257 6.805660 4.783534 3.123007 33 H 6.773510 3.408136 5.051711 4.296207 2.134982 34 H 4.098492 4.775625 5.736729 0.977193 3.237386 35 H 2.843255 2.285820 6.224883 3.355215 4.111652 36 H 2.447840 7.243674 10.599965 6.037771 6.842593 37 H 4.419283 8.733964 11.357578 6.574335 7.300288 38 H 6.766166 10.809424 12.671125 7.978646 8.805152 39 H 7.118211 9.740319 9.732049 5.787278 7.454955 40 H 4.921872 7.361129 7.946738 3.611199 5.605458 41 H 6.555466 4.510836 2.588857 2.248957 3.770913 42 H 8.868627 4.502815 2.595313 5.989788 6.112981 43 H 7.363317 2.554622 4.507585 5.765148 5.436255 44 H 4.147570 2.310563 6.148625 3.359227 2.072244 45 H 3.493736 3.840090 6.765683 2.719872 2.043209 46 H 4.204653 4.648917 5.471693 2.621517 5.175837 47 H 3.462391 4.386882 6.570141 3.939623 5.954462 48 H 4.608768 3.468554 4.877584 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440195 6.428819 0.000000 9 N 9.174295 11.262314 7.627448 0.000000 10 C 1.320809 1.357195 5.733674 9.949240 0.000000 11 C 2.201494 1.321381 5.661937 11.333813 2.085491 12 C 2.431346 3.599748 3.369475 10.035817 3.469843 13 C 3.294099 4.408513 2.965740 10.002561 4.286392 14 C 4.605999 5.890920 2.475703 10.044543 5.723479 15 C 5.733890 6.924704 3.169298 10.357393 6.776256 16 C 4.709285 6.425940 1.304314 8.888203 5.980346 17 C 6.026523 8.034785 2.305407 7.756078 7.342364 18 C 5.239031 7.363627 1.377528 6.858529 6.544686 19 C 8.241474 10.387335 6.482332 1.162447 9.101369 20 C 5.627281 7.864351 2.461131 5.389825 6.850469 21 C 6.544148 8.796219 3.730674 4.829841 7.723944 22 C 7.267429 9.518150 4.875013 3.508292 8.339695 23 C 7.187694 9.398148 5.085759 2.591224 8.166541 24 C 6.361055 8.529317 4.248286 3.509032 7.341278 25 C 5.528283 7.723571 2.867692 4.831147 6.642069 26 C 4.020029 4.364046 4.422003 11.336532 4.649155 27 C 4.392785 4.472592 5.178352 11.502846 4.771735 28 C 5.477277 5.047318 6.527623 12.816204 5.617920 29 C 6.168912 5.503019 7.202512 13.906874 6.291084 30 C 5.910157 5.410809 6.683837 13.779426 6.198080 31 C 4.904466 4.860925 5.358900 12.560478 5.426627 32 H 2.100159 2.150233 6.354079 9.653297 1.081882 33 H 3.230262 2.148815 6.155126 12.277546 3.145610 34 H 3.250701 5.033346 1.907762 8.156677 4.390489 35 H 5.082881 6.124316 3.320606 10.941213 6.138535 36 H 6.896283 8.924547 3.349373 7.712750 8.196460 37 H 6.916065 9.122466 4.071977 5.633673 8.120473 38 H 8.100678 10.332461 5.833659 3.490685 9.141754 39 H 6.617736 8.672853 4.888204 3.492414 7.477068 40 H 5.113106 7.202242 2.520599 5.645557 6.203377 41 H 4.183835 4.542641 4.921149 10.694480 4.576760 42 H 7.116295 6.228528 8.275872 14.908416 7.115939 43 H 6.706936 6.081079 7.445289 14.692668 6.967139 44 H 3.259189 3.956118 4.080560 10.965840 4.116206 45 H 2.519567 4.185868 2.760089 9.209529 3.748488 46 H 5.634119 6.957467 2.985759 9.629473 6.661375 47 H 6.633650 7.914393 3.468603 10.539660 7.738001 48 H 6.077378 6.932102 4.175960 11.318655 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965547 2.519062 1.503228 2.479230 17 C 7.206689 4.782661 4.811813 3.912256 4.669373 18 C 6.668400 4.379658 4.264192 3.667535 4.343076 19 C 10.372445 8.959371 8.919460 8.913840 9.256544 20 C 7.384572 5.359482 5.276395 4.929843 5.474044 21 C 8.377975 6.405292 6.523208 6.142314 6.763308 22 C 9.257178 7.483828 7.588863 7.339883 7.878807 23 C 9.254677 7.671063 7.620575 7.537464 7.927704 24 C 8.365451 6.824768 6.588363 6.593486 6.867891 25 C 7.387989 5.626389 5.333131 5.231900 5.558185 26 C 3.299394 2.514436 1.523585 2.534722 2.994944 27 C 3.722110 3.582390 2.532631 3.619744 3.661443 28 C 4.383944 4.722566 3.806928 4.766819 4.654214 29 C 4.687381 5.081693 4.350804 5.121833 5.093483 30 C 4.352963 4.392765 3.848346 4.420318 4.634644 31 C 3.662054 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211674 6.627657 7.626977 33 H 1.081165 2.856224 3.584149 4.860728 5.903602 34 H 4.393235 2.660800 1.921889 2.471306 3.063478 35 H 4.900343 2.736175 2.167519 1.093514 2.153953 36 H 8.125373 5.740533 5.871105 4.948549 5.668955 37 H 8.624043 6.561640 6.817084 6.309188 7.040481 38 H 10.097031 8.346886 8.551751 8.271213 8.857155 39 H 8.612273 7.279982 6.928623 7.069267 7.210615 40 H 6.834533 5.136132 4.614346 4.607182 4.787187 41 H 4.015225 3.823541 2.724451 3.859960 3.813348 42 H 5.519589 6.129676 5.434664 6.172693 6.057642 43 H 4.999106 5.073583 4.697649 5.095491 5.347854 44 H 2.719976 1.091225 2.188402 2.810806 4.221652 45 H 3.299901 1.091403 2.176378 2.732215 4.175422 46 H 6.066940 4.219816 2.782662 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534366 1.468798 4.227378 0.000000 21 C 4.719500 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798602 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860734 6.240695 5.749565 10.282113 6.756337 27 C 4.868421 7.230355 6.545454 10.513786 7.360892 28 C 6.122768 8.523084 7.898119 11.848201 8.740504 29 C 6.573662 8.983879 8.545986 12.899217 9.539434 30 C 5.869056 8.214328 7.959013 12.720561 9.088494 31 C 4.527721 6.852626 6.606901 11.480716 7.760639 32 H 6.766097 7.943253 7.057128 8.899246 7.152614 33 H 5.721525 7.617210 7.213860 11.286176 8.078243 34 H 2.424905 4.172537 3.157306 7.094212 3.769957 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215166 6.603760 2.939190 37 H 4.825994 2.737684 2.728293 4.581593 2.162592 38 H 6.863060 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407270 40 H 3.779524 4.033443 2.685734 4.591233 2.151710 41 H 4.885277 7.126422 6.265723 9.748412 6.894348 42 H 7.638044 10.050785 9.622581 13.916734 10.609860 43 H 6.514818 8.776126 8.661962 13.615659 9.866206 44 H 3.377444 5.133849 5.001952 9.873148 6.122246 45 H 2.553701 3.920535 3.531736 8.119377 4.475509 46 H 2.763881 4.792067 4.182824 8.565722 5.078431 47 H 2.689414 4.480464 4.393008 9.429886 5.578908 48 H 3.434330 5.703749 5.399354 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030454 9.070790 9.022838 7.913532 6.703391 27 C 8.694186 9.600969 9.353259 8.130374 7.046290 28 C 10.076953 10.983919 10.711870 9.467190 8.407658 29 C 10.839570 11.846184 11.700407 10.510408 9.369535 30 C 10.323226 11.429829 11.446943 10.351612 9.121674 31 C 8.969780 10.100258 10.178811 9.135859 7.874086 32 H 7.935242 8.383771 8.106366 7.335107 6.827019 33 H 9.098271 10.062483 10.118078 9.212523 8.154943 34 H 5.102229 5.996376 5.841028 4.723032 3.529139 35 H 6.800783 8.069995 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245280 9.037412 8.658445 7.383493 6.400729 42 H 11.916886 12.912462 12.737793 11.527229 10.408338 43 H 11.054553 12.213357 12.313457 11.264002 10.001433 44 H 7.089089 8.246191 8.555598 7.777335 6.541453 45 H 5.419176 6.518035 6.812562 6.091482 4.901682 46 H 6.433535 7.420458 7.299726 6.144579 4.914778 47 H 6.773991 7.930219 8.086163 7.123708 5.812332 48 H 7.826130 8.928374 8.927835 7.816204 6.534741 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619016 5.602846 6.421586 7.185137 7.198499 33 H 3.146040 3.667030 4.075612 4.067764 3.593445 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294861 8.306590 9.594206 10.024421 9.210170 37 H 8.335697 9.140639 10.510401 11.159372 10.518580 38 H 10.050200 10.625934 12.011082 12.843956 12.381494 39 H 8.135168 8.166941 9.449423 10.585134 10.568378 40 H 5.882116 6.108426 7.447363 8.458336 8.302498 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990378 4.928773 4.984972 4.050219 45 H 3.459902 4.486617 5.711449 6.135110 5.431128 46 H 3.321359 3.651556 4.732832 5.438462 5.221466 47 H 4.004151 4.723178 5.635483 5.956693 5.402647 48 H 2.662881 3.187412 3.923979 4.232591 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464863 0.000000 33 H 3.094774 4.161745 0.000000 34 H 4.431291 5.021861 4.968807 0.000000 35 H 2.829146 7.117636 4.768031 3.475604 0.000000 36 H 7.850477 8.748183 8.540578 5.215075 5.204980 37 H 9.141757 8.398361 9.278472 5.632281 6.814804 38 H 11.035881 9.143839 10.905586 7.021011 8.939000 39 H 9.430075 7.381523 9.485065 5.010774 8.078678 40 H 7.114290 6.455450 7.563477 2.741002 5.624194 41 H 3.368866 5.263998 4.229884 3.170420 4.520191 42 H 3.389600 7.965446 4.834752 6.929699 6.060202 43 H 2.135722 7.988089 4.097728 6.552744 4.572317 44 H 2.805728 5.153781 2.678470 3.641384 2.557894 45 H 4.104092 4.597996 3.787169 2.554566 3.024511 46 H 4.246282 7.404450 6.242951 2.640675 3.062152 47 H 4.424728 8.586367 6.822053 3.872561 2.512545 48 H 3.062968 7.870798 5.724466 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802603 10.084142 7.318113 5.417724 42 H 11.087430 12.242512 13.915531 11.560461 9.476990 43 H 9.722769 11.166690 13.133780 11.533010 9.224018 44 H 6.024580 7.104060 9.055601 8.290683 6.096679 45 H 4.825742 5.525591 7.338777 6.660907 4.586965 46 H 5.803476 6.868646 8.445211 6.372360 4.036993 47 H 5.371158 6.958294 8.858493 7.543652 5.157198 48 H 6.700465 8.105877 9.917539 8.081722 5.697202 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984918 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490569 6.393706 6.056786 4.762210 4.403498 47 H 4.891588 6.870744 5.982612 4.904775 4.822384 48 H 3.550466 5.129563 4.542698 4.412416 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695993119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000031 -0.000009 0.000015 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2412 2234. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000477 0.000000131 2 9 0.000000273 0.000000999 0.000000585 3 9 -0.000000238 0.000000586 -0.000000013 4 8 -0.000000051 0.000000054 -0.000000378 5 7 0.000000538 0.000000065 0.000000126 6 7 0.000000757 -0.000000529 0.000000665 7 7 0.000000522 -0.000000437 0.000000427 8 7 -0.000000340 0.000000054 -0.000000152 9 7 -0.000000490 -0.000001919 -0.000001096 10 6 0.000000718 -0.000000723 0.000000355 11 6 0.000000805 0.000000208 0.000000718 12 6 0.000000394 -0.000000088 0.000000321 13 6 0.000000116 0.000000453 0.000000150 14 6 -0.000000108 0.000000492 0.000000103 15 6 -0.000000442 0.000000703 -0.000000102 16 6 0.000000006 0.000000328 -0.000000075 17 6 -0.000000006 0.000000166 -0.000000126 18 6 -0.000000125 -0.000000341 0.000000059 19 6 -0.000000280 -0.000001730 -0.000000796 20 6 -0.000000212 -0.000000515 -0.000000336 21 6 -0.000000109 -0.000000744 -0.000000531 22 6 -0.000000101 -0.000001100 -0.000000586 23 6 -0.000000479 -0.000001201 -0.000000723 24 6 -0.000000497 -0.000001065 -0.000000812 25 6 -0.000000366 -0.000000726 -0.000000463 26 6 0.000000088 0.000000529 0.000000269 27 6 -0.000000045 0.000000453 0.000000029 28 6 -0.000000168 0.000000661 0.000000231 29 6 0.000000065 0.000001006 0.000000341 30 6 0.000000194 0.000001097 0.000000463 31 6 0.000000099 0.000000932 0.000000448 32 1 0.000000773 -0.000000907 0.000000332 33 1 0.000000780 0.000000221 0.000000804 34 1 -0.000000220 -0.000000151 0.000000103 35 1 -0.000000008 0.000000830 0.000000282 36 1 -0.000000004 0.000000011 -0.000000013 37 1 0.000000004 -0.000000592 -0.000000206 38 1 -0.000000084 -0.000001251 -0.000000528 39 1 -0.000000539 -0.000001238 -0.000000843 40 1 -0.000000448 -0.000000599 -0.000000572 41 1 -0.000000198 0.000000220 -0.000000094 42 1 0.000000015 0.000001150 0.000000436 43 1 0.000000247 0.000001353 0.000000695 44 1 0.000000520 0.000000407 0.000000510 45 1 0.000000389 0.000000037 0.000000427 46 1 -0.000000590 0.000000530 -0.000000321 47 1 -0.000000595 0.000000885 -0.000000183 48 1 -0.000000469 0.000000948 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000575 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 0.000000067 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= -1.64D-11 DEPred=-2.35D-11 R= 6.98D-01 Trust test= 6.98D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00294 0.00324 0.00408 0.00711 Eigenvalues --- 0.00826 0.00961 0.01100 0.01387 0.01638 Eigenvalues --- 0.01807 0.01918 0.02048 0.02072 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02234 0.02238 Eigenvalues --- 0.02248 0.02262 0.02273 0.02295 0.02425 Eigenvalues --- 0.02483 0.02501 0.03244 0.04638 0.04686 Eigenvalues --- 0.04944 0.05122 0.05482 0.05553 0.05596 Eigenvalues --- 0.05762 0.05972 0.06742 0.06867 0.07371 Eigenvalues --- 0.07436 0.08571 0.08588 0.09816 0.12742 Eigenvalues --- 0.15089 0.15565 0.15787 0.15864 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16073 0.16163 0.16874 0.18385 Eigenvalues --- 0.19015 0.19392 0.20773 0.22008 0.22193 Eigenvalues --- 0.22375 0.22947 0.23247 0.23481 0.23949 Eigenvalues --- 0.24426 0.24674 0.24874 0.24921 0.25015 Eigenvalues --- 0.25086 0.25345 0.25800 0.26164 0.27423 Eigenvalues --- 0.27818 0.29527 0.29775 0.30334 0.31224 Eigenvalues --- 0.32676 0.33557 0.34452 0.34510 0.34534 Eigenvalues --- 0.34674 0.34707 0.34816 0.35338 0.35399 Eigenvalues --- 0.35419 0.35474 0.35491 0.35497 0.35624 Eigenvalues --- 0.35692 0.35943 0.35972 0.36511 0.36810 Eigenvalues --- 0.40241 0.40408 0.41137 0.41909 0.42445 Eigenvalues --- 0.42997 0.44508 0.45512 0.45955 0.46745 Eigenvalues --- 0.46853 0.46960 0.47563 0.47764 0.48112 Eigenvalues --- 0.48524 0.48652 0.49284 0.51029 0.52034 Eigenvalues --- 0.52578 0.54043 0.54478 0.56540 0.59591 Eigenvalues --- 0.63039 0.68253 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.97869268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84218911D-03 Quartic linear search produced a step of -0.29053. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 -0.00000 0.00000 3.23731 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 -0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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1.85632 -0.00000 -0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25713 -0.00000 -0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 0.00000 0.00000 -0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 -0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 -0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 -0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 -0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 -0.00000 0.00000 1.88960 A39 1.98251 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-0.00000 0.00000 0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 -0.00000 0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 -0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 -0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D109 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 -0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.131052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976222 6.694767 2 9 0 -1.996085 10.814596 2.800340 3 9 0 2.385671 9.362122 -0.037220 4 8 0 1.081142 8.426679 4.478195 5 7 0 1.112117 11.203151 5.091038 6 7 0 2.121019 10.930787 5.943354 7 7 0 2.693683 12.620077 4.554215 8 7 0 -0.489479 7.380936 6.490351 9 7 0 3.765182 4.212910 11.971175 10 6 0 3.042579 11.805240 5.581974 11 6 0 1.470631 12.207262 4.271772 12 6 0 -0.110445 10.433805 5.115694 13 6 0 -0.055380 9.193669 4.183584 14 6 0 -1.352721 8.342379 4.378588 15 6 0 -1.365415 7.118364 3.455844 16 6 0 -1.475688 7.893889 5.808074 17 6 0 -2.183917 7.277339 8.050175 18 6 0 -0.864559 7.032011 7.769081 19 6 0 2.980341 4.693056 11.260706 20 6 0 0.123025 6.437693 8.679483 21 6 0 -0.115296 6.360947 10.059320 22 6 0 0.815494 5.787389 10.908881 23 6 0 2.015231 5.282805 10.387686 24 6 0 2.268810 5.360822 9.012042 25 6 0 1.328261 5.933738 8.171155 26 6 0 0.068226 9.646935 2.734245 27 6 0 1.184630 9.290383 1.977402 28 6 0 1.298765 9.721226 0.664966 29 6 0 0.334481 10.506831 0.054043 30 6 0 -0.784009 10.869552 0.796803 31 6 0 -0.896216 10.438667 2.108268 32 1 0 3.999153 11.859972 6.084408 33 1 0 0.817767 12.603226 3.506332 34 1 0 0.899803 7.981509 5.328987 35 1 0 -2.211592 8.976514 4.141974 36 1 0 -2.733925 7.069906 8.956931 37 1 0 -1.029194 6.767767 10.479552 38 1 0 0.623807 5.734957 11.975141 39 1 0 3.197302 4.970244 8.609492 40 1 0 1.519211 5.987919 7.105245 41 1 0 1.957971 8.676788 2.422368 42 1 0 0.457835 10.824856 -0.975042 43 1 0 -1.571154 11.482239 0.371395 44 1 0 -0.941233 11.084642 4.838250 45 1 0 -0.252091 10.109416 6.148103 46 1 0 -0.484096 6.498937 3.637844 47 1 0 -2.259494 6.516010 3.635507 48 1 0 -1.365086 7.426622 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440881 3.880617 5.595566 2.843472 0.000000 6 N 5.929232 5.180983 6.188539 3.081979 1.348521 7 N 7.626370 5.322571 5.638299 4.493402 2.190254 8 N 2.553722 5.260804 7.402754 2.758478 4.374073 9 N 9.342943 12.683795 13.138454 9.005813 10.160635 10 C 7.209976 5.840119 6.162442 4.059586 2.080916 11 C 6.591077 4.015314 5.244000 3.806195 1.344607 12 C 4.083917 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712596 3.806515 5.595230 2.956777 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261700 17 C 1.713113 6.333105 9.520158 4.973995 5.918811 18 C 2.540692 6.346391 8.771074 4.069494 5.336438 19 C 8.183348 11.567880 12.239156 7.971784 9.161681 20 C 3.979761 7.629693 9.468514 4.746037 6.046886 21 C 4.695407 8.721533 10.825987 6.070228 7.045375 22 C 6.069392 9.946166 11.621587 6.956302 7.953977 23 C 6.759371 10.210738 11.200746 6.758591 7.995035 24 C 6.292599 9.301516 9.895110 5.600518 7.130569 25 C 4.977811 7.982462 8.958200 4.462485 6.107418 26 C 5.260606 2.372589 3.623905 2.357199 3.010979 27 C 6.418348 3.621794 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671301 29 C 7.834919 3.615025 2.350759 4.945468 5.144016 30 C 6.921816 2.342287 3.607605 4.795734 4.706064 31 C 5.601526 1.352775 4.066060 3.684372 3.676242 32 H 7.996714 6.915257 6.805652 4.783535 3.123007 33 H 6.773496 3.408136 5.051716 4.296212 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237387 35 H 2.843254 2.285819 6.224884 3.355214 4.111651 36 H 2.447841 7.243667 10.599966 6.037768 6.842579 37 H 4.419284 8.733956 11.357573 6.574328 7.300268 38 H 6.766167 10.809419 12.671121 7.978641 8.805138 39 H 7.118211 9.740326 9.732059 5.787287 7.454974 40 H 4.921871 7.361136 7.946748 3.611211 5.605479 41 H 6.555466 4.510836 2.588857 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112979 43 H 7.363314 2.554622 4.507585 5.765148 5.436255 44 H 4.147557 2.310565 6.148623 3.359227 2.072243 45 H 3.493723 3.840092 6.765682 2.719873 2.043209 46 H 4.204660 4.648917 5.471699 2.621517 5.175838 47 H 3.462401 4.386881 6.570147 3.939623 5.954463 48 H 4.608773 3.468553 4.877590 3.357382 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428822 0.000000 9 N 9.174300 11.262321 7.627447 0.000000 10 C 1.320809 1.357195 5.733677 9.949247 0.000000 11 C 2.201495 1.321381 5.661939 11.333818 2.085491 12 C 2.431346 3.599747 3.369475 10.035818 3.469843 13 C 3.294099 4.408514 2.965741 10.002562 4.286391 14 C 4.605999 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924706 3.169297 10.357391 6.776256 16 C 4.709284 6.425938 1.304314 8.888203 5.980345 17 C 6.026512 8.034773 2.305407 7.756078 7.342354 18 C 5.239028 7.363623 1.377528 6.858529 6.544683 19 C 8.241478 10.387342 6.482332 1.162447 9.101375 20 C 5.627280 7.864350 2.461131 5.389825 6.850469 21 C 6.544136 8.796207 3.730674 4.829842 7.723932 22 C 7.267420 9.518141 4.875013 3.508292 8.339687 23 C 7.187697 9.398152 5.085759 2.591224 8.166546 24 C 6.361069 8.529333 4.248286 3.509032 7.341295 25 C 5.528297 7.723586 2.867693 4.831147 6.642084 26 C 4.020028 4.364046 4.422004 11.336534 4.649153 27 C 4.392781 4.472591 5.178353 11.502847 4.771731 28 C 5.477273 5.047316 6.527625 12.816205 5.617915 29 C 6.168909 5.503016 7.202513 13.906875 6.291079 30 C 5.910155 5.410807 6.683838 13.779427 6.198077 31 C 4.904465 4.860924 5.358901 12.560479 5.426625 32 H 2.100159 2.150233 6.354083 9.653307 1.081882 33 H 3.230263 2.148814 6.155127 12.277550 3.145610 34 H 3.250702 5.033349 1.907763 8.156678 4.390491 35 H 5.082881 6.124314 3.320606 10.941213 6.138535 36 H 6.896270 8.924531 3.349373 7.712749 8.196446 37 H 6.916044 9.122443 4.071976 5.633673 8.120452 38 H 8.100664 10.332445 5.833658 3.490685 9.141738 39 H 6.617760 8.672880 4.888205 3.492414 7.477097 40 H 5.113131 7.202268 2.520600 5.645557 6.203404 41 H 4.183831 4.542640 4.921151 10.694481 4.576756 42 H 7.116291 6.228524 8.275874 14.908417 7.115933 43 H 6.706934 6.081077 7.445290 14.692669 6.967137 44 H 3.259190 3.956116 4.080559 10.965841 4.116205 45 H 2.519569 4.185868 2.760089 9.209530 3.748489 46 H 5.634119 6.957469 2.985758 9.629470 6.661376 47 H 6.633651 7.914394 3.468601 10.539657 7.738002 48 H 6.077378 6.932104 4.175959 11.318653 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541779 1.563910 0.000000 15 C 5.882668 3.914359 2.559822 1.532915 0.000000 16 C 5.444833 2.965544 2.519061 1.503228 2.479230 17 C 7.206676 4.782650 4.811810 3.912256 4.669378 18 C 6.668396 4.379653 4.264191 3.667535 4.343078 19 C 10.372450 8.959371 8.919461 8.913840 9.256542 20 C 7.384570 5.359479 5.276395 4.929843 5.474045 21 C 8.377963 6.405282 6.523203 6.142313 6.763310 22 C 9.257169 7.483820 7.588859 7.339882 7.878808 23 C 9.254680 7.671063 7.620576 7.537464 7.927703 24 C 8.365464 6.824774 6.588367 6.593487 6.867887 25 C 7.388001 5.626396 5.333136 5.231901 5.558182 26 C 3.299395 2.514436 1.523585 2.534723 2.994946 27 C 3.722112 3.582389 2.532631 3.619745 3.661446 28 C 4.383944 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121835 5.093487 30 C 4.352963 4.392765 3.848346 4.420319 4.634646 31 C 3.662054 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211674 6.627657 7.626977 33 H 1.081165 2.856223 3.584151 4.860728 5.903605 34 H 4.393238 2.660800 1.921889 2.471306 3.063478 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125357 5.740520 5.871100 4.948549 5.668962 37 H 8.624022 6.561624 6.817076 6.309186 7.040485 38 H 10.097016 8.346875 8.551746 8.271211 8.857157 39 H 8.612296 7.279994 6.928631 7.069269 7.210610 40 H 6.834556 5.136146 4.614356 4.607184 4.787181 41 H 4.015227 3.823540 2.724450 3.859962 3.813352 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999105 5.073584 4.697649 5.095491 5.347856 44 H 2.719974 1.091225 2.188401 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732214 4.175421 46 H 6.066943 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240692 5.749564 10.282114 6.756337 27 C 4.868422 7.230355 6.545454 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899219 9.539434 30 C 5.869057 8.214325 7.959012 12.720562 9.088494 31 C 4.527720 6.852622 6.606900 11.480717 7.760639 32 H 6.766096 7.943243 7.057126 8.899254 7.152615 33 H 5.721522 7.617197 7.213854 11.286179 8.078240 34 H 2.424905 4.172535 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825994 2.737685 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407269 40 H 3.779524 4.033442 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776122 8.661961 13.615660 9.866206 44 H 3.377440 5.133837 5.001947 9.873148 6.122242 45 H 2.553697 3.920521 3.531729 8.119377 4.475505 46 H 2.763882 4.792073 4.182827 8.565720 5.078432 47 H 2.689415 4.480472 4.393011 9.429883 5.578909 48 H 3.434330 5.703753 5.399356 10.234001 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030450 9.070787 9.022839 7.913537 6.703396 27 C 8.694182 9.600966 9.353260 8.130379 7.046296 28 C 10.076950 10.983916 10.711871 9.467195 8.407664 29 C 10.839567 11.846181 11.700408 10.510413 9.369540 30 C 10.323222 11.429826 11.446944 10.351616 9.121679 31 C 8.969775 10.100254 10.178812 9.135863 7.874090 32 H 7.935231 8.383763 8.106373 7.335126 6.827036 33 H 9.098259 10.062474 10.118079 9.212534 8.154953 34 H 5.102225 5.996373 5.841029 4.723036 3.529145 35 H 6.800782 8.069994 8.397526 7.540875 6.166308 36 H 2.928327 4.248922 5.272123 5.286905 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037410 8.658446 7.383498 6.400735 42 H 11.916883 12.912459 12.737794 11.527234 10.408343 43 H 11.054549 12.213354 12.313457 11.264007 10.001437 44 H 7.089079 8.246184 8.555597 7.777341 6.541458 45 H 5.419165 6.518026 6.812561 6.091489 4.901688 46 H 6.433538 7.420460 7.299725 6.144575 4.914774 47 H 6.773995 7.930222 8.086161 7.123702 5.812326 48 H 7.826131 8.928375 8.927834 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619014 5.602841 6.421579 7.185131 7.198496 33 H 3.146044 3.667035 4.075616 4.067768 3.593447 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053270 4.100214 36 H 7.294858 8.306589 9.594205 10.024420 9.210167 37 H 8.335689 9.140632 10.510395 11.159365 10.518573 38 H 10.050194 10.625929 12.011077 12.843950 12.381489 39 H 8.135176 8.166950 9.449432 10.585143 10.568386 40 H 5.882126 6.108437 7.447373 8.458345 8.302506 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928772 4.984972 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221468 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187416 3.923984 4.232596 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464861 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021863 4.968810 0.000000 35 H 2.829146 7.117636 4.768029 3.475603 0.000000 36 H 7.850473 8.748169 8.540561 5.215073 5.204979 37 H 9.141750 8.398340 9.278451 5.632275 6.814802 38 H 11.035876 9.143823 10.905571 7.021007 8.938999 39 H 9.430083 7.381556 9.485086 5.010781 8.078679 40 H 7.114298 6.455480 7.563497 2.741015 5.624196 41 H 3.368866 5.263993 4.229889 3.170420 4.520192 42 H 3.389600 7.965439 4.834755 6.929699 6.060203 43 H 2.135722 7.988086 4.097729 6.552744 4.572317 44 H 2.805728 5.153781 2.678467 3.641384 2.557893 45 H 4.104092 4.597997 3.787168 2.554565 3.024511 46 H 4.246283 7.404451 6.242955 2.640674 3.062152 47 H 4.424729 8.586368 6.822055 3.872560 2.512546 48 H 3.062969 7.870798 5.724470 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305596 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763256 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802597 10.084138 7.318122 5.417736 42 H 11.087428 12.242505 13.915526 11.560469 9.476999 43 H 9.722765 11.166683 13.133774 11.533018 9.224026 44 H 6.024565 7.104044 9.055589 8.290694 6.096691 45 H 4.825727 5.525573 7.338765 6.660919 4.586979 46 H 5.803484 6.868651 8.445214 6.372353 4.036986 47 H 5.371168 6.958302 8.858497 7.543643 5.157187 48 H 6.700471 8.105880 9.917541 8.081718 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476564 5.984917 4.528540 0.000000 45 H 4.562663 7.194097 6.082345 1.772483 0.000000 46 H 3.490574 6.393709 6.056788 4.762209 4.403497 47 H 4.891593 6.870749 5.982614 4.904773 4.822383 48 H 3.550471 5.129568 4.542700 4.412415 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696897986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000005 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 0.000000503 0.000000186 2 9 0.000000305 0.000001001 0.000000604 3 9 -0.000000228 0.000000561 -0.000000002 4 8 -0.000000108 0.000000004 -0.000000074 5 7 0.000000501 -0.000000235 0.000000456 6 7 0.000000563 -0.000000471 0.000000266 7 7 0.000000915 -0.000000378 0.000000643 8 7 -0.000000125 0.000000024 -0.000000183 9 7 -0.000000434 -0.000001955 -0.000001041 10 6 0.000000724 -0.000000546 0.000000320 11 6 0.000000721 0.000000030 0.000000649 12 6 0.000000401 0.000000199 0.000000402 13 6 0.000000075 0.000000299 0.000000183 14 6 -0.000000154 0.000000549 0.000000078 15 6 -0.000000444 0.000000766 -0.000000121 16 6 -0.000000112 0.000000348 0.000000038 17 6 -0.000000148 0.000000039 -0.000000070 18 6 -0.000000178 -0.000000125 -0.000000191 19 6 -0.000000483 -0.000001590 -0.000000989 20 6 -0.000000203 -0.000000568 -0.000000357 21 6 -0.000000114 -0.000000696 -0.000000317 22 6 -0.000000126 -0.000001154 -0.000000545 23 6 -0.000000310 -0.000001291 -0.000000686 24 6 -0.000000404 -0.000001079 -0.000000666 25 6 -0.000000353 -0.000000784 -0.000000585 26 6 0.000000025 0.000000569 0.000000227 27 6 -0.000000080 0.000000461 0.000000071 28 6 -0.000000107 0.000000683 0.000000139 29 6 0.000000020 0.000000995 0.000000373 30 6 0.000000163 0.000001103 0.000000523 31 6 0.000000157 0.000000878 0.000000424 32 1 0.000000753 -0.000000921 0.000000331 33 1 0.000000713 0.000000261 0.000000686 34 1 -0.000000128 -0.000000111 -0.000000131 35 1 -0.000000008 0.000000780 0.000000261 36 1 -0.000000050 0.000000005 -0.000000046 37 1 0.000000000 -0.000000622 -0.000000226 38 1 -0.000000120 -0.000001260 -0.000000549 39 1 -0.000000548 -0.000001197 -0.000000870 40 1 -0.000000432 -0.000000548 -0.000000560 41 1 -0.000000197 0.000000202 -0.000000091 42 1 0.000000016 0.000001157 0.000000413 43 1 0.000000262 0.000001352 0.000000691 44 1 0.000000490 0.000000370 0.000000558 45 1 0.000000405 0.000000046 0.000000340 46 1 -0.000000571 0.000000508 -0.000000306 47 1 -0.000000572 0.000000905 -0.000000179 48 1 -0.000000465 0.000000933 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000569 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 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= -7.73D-12 DEPred=-1.13D-11 R= 6.83D-01 Trust test= 6.83D-01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00294 0.00324 0.00409 0.00714 Eigenvalues --- 0.00831 0.00957 0.01097 0.01388 0.01637 Eigenvalues --- 0.01808 0.01919 0.02048 0.02072 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02193 Eigenvalues --- 0.02199 0.02211 0.02218 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02295 0.02422 Eigenvalues --- 0.02483 0.02501 0.03241 0.04637 0.04687 Eigenvalues --- 0.04913 0.05115 0.05482 0.05554 0.05596 Eigenvalues --- 0.05748 0.05968 0.06744 0.06863 0.07363 Eigenvalues --- 0.07438 0.08570 0.08593 0.09815 0.12752 Eigenvalues --- 0.15109 0.15573 0.15782 0.15858 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16022 0.16073 0.16166 0.16888 0.18359 Eigenvalues --- 0.19011 0.19402 0.20738 0.22005 0.22136 Eigenvalues --- 0.22356 0.22948 0.23241 0.23467 0.23951 Eigenvalues --- 0.24420 0.24677 0.24875 0.24923 0.25015 Eigenvalues --- 0.25084 0.25347 0.25801 0.26149 0.27442 Eigenvalues --- 0.27830 0.29535 0.29789 0.30347 0.31232 Eigenvalues --- 0.32676 0.33562 0.34448 0.34510 0.34530 Eigenvalues --- 0.34659 0.34706 0.34815 0.35337 0.35398 Eigenvalues --- 0.35419 0.35476 0.35490 0.35497 0.35626 Eigenvalues --- 0.35692 0.35956 0.35974 0.36514 0.36801 Eigenvalues --- 0.40250 0.40381 0.41112 0.41905 0.42447 Eigenvalues --- 0.42996 0.44510 0.45512 0.45972 0.46750 Eigenvalues --- 0.46840 0.46960 0.47566 0.47764 0.48112 Eigenvalues --- 0.48535 0.48690 0.49282 0.51022 0.52009 Eigenvalues --- 0.52521 0.54044 0.54460 0.56561 0.59591 Eigenvalues --- 0.63103 0.68249 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.63414843D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81105738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 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3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.236046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976213 6.694763 2 9 0 -1.996083 10.814596 2.800343 3 9 0 2.385674 9.362126 -0.037217 4 8 0 1.081143 8.426676 4.478196 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121026 10.930785 5.943343 7 7 0 2.693673 12.620089 4.554213 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765181 4.212912 11.971177 10 6 0 3.042579 11.805244 5.581963 11 6 0 1.470619 12.207272 4.271778 12 6 0 -0.110444 10.433803 5.115696 13 6 0 -0.055379 9.193667 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365412 7.118363 3.455843 16 6 0 -1.475689 7.893886 5.808072 17 6 0 -2.183919 7.277330 8.050171 18 6 0 -0.864560 7.032007 7.769080 19 6 0 2.980340 4.693057 11.260707 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115290 6.360964 10.059322 22 6 0 0.815501 5.787407 10.908884 23 6 0 2.015230 5.282805 10.387687 24 6 0 2.268801 5.360804 9.012041 25 6 0 1.328253 5.933719 8.171153 26 6 0 0.068228 9.646935 2.734247 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298768 9.721229 0.664969 29 6 0 0.334484 10.506835 0.054046 30 6 0 -0.784007 10.869555 0.796806 31 6 0 -0.896214 10.438668 2.108270 32 1 0 3.999157 11.859975 6.084389 33 1 0 0.817749 12.603240 3.506346 34 1 0 0.899804 7.981506 5.328987 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733929 7.069892 8.956926 37 1 0 -1.029180 6.767799 10.479554 38 1 0 0.623820 5.734989 11.975146 39 1 0 3.197287 4.970213 8.609490 40 1 0 1.519197 5.987887 7.105241 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457839 10.824861 -0.975038 43 1 0 -1.571151 11.482242 0.371398 44 1 0 -0.941235 11.084637 4.838255 45 1 0 -0.252087 10.109413 6.148106 46 1 0 -0.484094 6.498936 3.637843 47 1 0 -2.259491 6.516008 3.635503 48 1 0 -1.365081 7.426622 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440887 3.880613 5.595563 2.843475 0.000000 6 N 5.929244 5.180978 6.188524 3.081976 1.348521 7 N 7.626375 5.322563 5.638299 4.493411 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683792 13.138455 9.005812 10.160636 10 C 7.209986 5.840112 6.162429 4.059588 2.080916 11 C 6.591079 4.015307 5.244007 3.806206 1.344607 12 C 4.083920 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712594 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157742 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918817 18 C 2.540691 6.346390 8.771074 4.069493 5.336441 19 C 8.183348 11.567877 12.239156 7.971783 9.161682 20 C 3.979761 7.629691 9.468514 4.746037 6.046888 21 C 4.695408 8.721525 10.825982 6.070221 7.045364 22 C 6.069392 9.946158 11.621583 6.956296 7.953968 23 C 6.759370 10.210736 11.200746 6.758589 7.995037 24 C 6.292598 9.301519 9.895115 5.600522 7.130583 25 C 4.977809 7.982466 8.958206 4.462492 6.107434 26 C 5.260607 2.372589 3.623905 2.357199 3.010976 27 C 6.418349 3.621794 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834920 3.615025 2.350759 4.945468 5.144011 30 C 6.921817 2.342287 3.607605 4.795735 4.706059 31 C 5.601527 1.352775 4.066060 3.684372 3.676238 32 H 7.996726 6.915250 6.805633 4.783535 3.123007 33 H 6.773494 3.408128 5.051737 4.296226 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237391 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842586 37 H 4.419285 8.733942 11.357563 6.574316 7.300247 38 H 6.766168 10.809408 12.671113 7.978633 8.805122 39 H 7.118210 9.740333 9.732069 5.787296 7.454997 40 H 4.921869 7.361146 7.946760 3.611226 5.605508 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112975 43 H 7.363314 2.554622 4.507585 5.765148 5.436249 44 H 4.147556 2.310565 6.148625 3.359228 2.072243 45 H 3.493730 3.840094 6.765681 2.719872 2.043210 46 H 4.204658 4.648918 5.471699 2.621515 5.175838 47 H 3.462398 4.386882 6.570147 3.939622 5.954463 48 H 4.608772 3.468555 4.877589 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428827 0.000000 9 N 9.174304 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949257 0.000000 11 C 2.201494 1.321381 5.661941 11.333823 2.085490 12 C 2.431347 3.599747 3.369473 10.035814 3.469843 13 C 3.294095 4.408516 2.965740 10.002559 4.286390 14 C 4.605999 5.890922 2.475703 10.044542 5.723480 15 C 5.733888 6.924708 3.169297 10.357391 6.776255 16 C 4.709289 6.425942 1.304314 8.888203 5.980350 17 C 6.026525 8.034780 2.305407 7.756077 7.342366 18 C 5.239036 7.363630 1.377528 6.858529 6.544693 19 C 8.241482 10.387352 6.482332 1.162447 9.101385 20 C 5.627287 7.864358 2.461131 5.389824 6.850479 21 C 6.544131 8.796200 3.730671 4.829841 7.723928 22 C 7.267415 9.518136 4.875011 3.508292 8.339684 23 C 7.187702 9.398161 5.085758 2.591224 8.166556 24 C 6.361087 8.529358 4.248288 3.509031 7.341319 25 C 5.528317 7.723611 2.867695 4.831147 6.642110 26 C 4.020019 4.364044 4.422004 11.336532 4.649146 27 C 4.392769 4.472592 5.178353 11.502846 4.771722 28 C 5.477260 5.047314 6.527625 12.816205 5.617903 29 C 6.168896 5.503010 7.202512 13.906874 6.291066 30 C 5.910145 5.410798 6.683837 13.779426 6.198065 31 C 4.904457 4.860918 5.358900 12.560477 5.426616 32 H 2.100158 2.150233 6.354090 9.653320 1.081882 33 H 3.230262 2.148814 6.155128 12.277554 3.145609 34 H 3.250702 5.033358 1.907762 8.156677 4.390496 35 H 5.082882 6.124313 3.320606 10.941213 6.138534 36 H 6.896286 8.924541 3.349373 7.712747 8.196461 37 H 6.916029 9.122423 4.071972 5.633674 8.120436 38 H 8.100652 10.332431 5.833656 3.490685 9.141727 39 H 6.617786 8.672917 4.888207 3.492413 7.477132 40 H 5.113164 7.202308 2.520605 5.645557 6.203444 41 H 4.183819 4.542645 4.921151 10.694481 4.576749 42 H 7.116278 6.228517 8.275873 14.908416 7.115919 43 H 6.706925 6.081066 7.445289 14.692667 6.967124 44 H 3.259191 3.956115 4.080554 10.965835 4.116206 45 H 2.519572 4.185868 2.760087 9.209523 3.748491 46 H 5.634116 6.957474 2.985758 9.629470 6.661376 47 H 6.633650 7.914396 3.468602 10.539658 7.738002 48 H 6.077372 6.932104 4.175959 11.318653 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787491 2.541780 1.563910 0.000000 15 C 5.882671 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965544 2.519061 1.503228 2.479230 17 C 7.206680 4.782652 4.811811 3.912256 4.669377 18 C 6.668399 4.379651 4.264191 3.667535 4.343078 19 C 10.372455 8.959367 8.919459 8.913839 9.256543 20 C 7.384574 5.359476 5.276393 4.929843 5.474045 21 C 8.377952 6.405269 6.523196 6.142311 6.763312 22 C 9.257160 7.483808 7.588853 7.339880 7.878810 23 C 9.254684 7.671059 7.620574 7.537463 7.927703 24 C 8.365483 6.824780 6.588371 6.593488 6.867885 25 C 7.388021 5.626404 5.333142 5.231903 5.558180 26 C 3.299398 2.514436 1.523585 2.534723 2.994946 27 C 3.722119 3.582388 2.532631 3.619745 3.661446 28 C 4.383950 4.722565 3.806927 4.766821 4.654218 29 C 4.687382 5.081692 4.350804 5.121834 5.093487 30 C 4.352959 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211671 6.627658 7.626975 33 H 1.081165 2.856223 3.584158 4.860730 5.903611 34 H 4.393247 2.660799 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871102 4.948550 5.668960 37 H 8.623998 6.561603 6.817063 6.309182 7.040488 38 H 10.096999 8.346858 8.551736 8.271209 8.857161 39 H 8.612325 7.280006 6.928639 7.069272 7.210607 40 H 6.834590 5.136165 4.614368 4.607187 4.787176 41 H 4.015237 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999099 5.073584 4.697649 5.095491 5.347857 44 H 2.719971 1.091225 2.188401 2.810802 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066949 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862715 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756336 27 C 4.868423 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214326 7.959011 12.720561 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766103 7.943259 7.057138 8.899268 7.152628 33 H 5.721522 7.617196 7.213855 11.286183 8.078241 34 H 2.424905 4.172536 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674478 3.407269 40 H 3.779527 4.033438 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776123 8.661960 13.615659 9.866204 44 H 3.377437 5.133835 5.001942 9.873142 6.122237 45 H 2.553700 3.920526 3.531728 8.119371 4.475502 46 H 2.763882 4.792071 4.182826 8.565720 5.078431 47 H 2.689415 4.480471 4.393011 9.429885 5.578910 48 H 3.434330 5.703753 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030443 9.070781 9.022838 7.913541 6.703401 27 C 8.694176 9.600961 9.353259 8.130384 7.046302 28 C 10.076944 10.983911 10.711871 9.467200 8.407670 29 C 10.839561 11.846175 11.700407 10.510417 9.369546 30 C 10.323215 11.429819 11.446943 10.351621 9.121684 31 C 8.969768 10.100248 10.178810 9.135867 7.874095 32 H 7.935230 8.383764 8.106387 7.335155 6.827065 33 H 9.098245 10.062463 10.118082 9.212552 8.154971 34 H 5.102219 5.996367 5.841028 4.723041 3.529151 35 H 6.800779 8.069992 8.397526 7.540877 6.166310 36 H 2.928332 4.248924 5.272121 5.286901 4.290646 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037405 8.658446 7.383504 6.400741 42 H 11.916877 12.912454 12.737793 11.527239 10.408348 43 H 11.054541 12.213348 12.313456 11.264011 10.001441 44 H 7.089063 8.246169 8.555591 7.777344 6.541463 45 H 5.419150 6.518012 6.812556 6.091492 4.901695 46 H 6.433540 7.420462 7.299725 6.144572 4.914771 47 H 6.774001 7.930227 8.086162 7.123699 5.812322 48 H 7.826132 8.928376 8.927834 7.816200 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619004 5.602827 6.421562 7.185113 7.198481 33 H 3.146054 3.667053 4.075634 4.067779 3.593451 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335677 9.140622 10.510384 11.159354 10.518561 38 H 10.050185 10.625921 12.011069 12.843942 12.381479 39 H 8.135185 8.166960 9.449442 10.585152 10.568395 40 H 5.882138 6.108449 7.447385 8.458356 8.302517 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662882 3.187415 3.923983 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464851 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021866 4.968821 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850474 8.748189 8.540561 5.215074 5.204980 37 H 9.141737 8.398327 9.278424 5.632264 6.814797 38 H 11.035866 9.143815 10.905552 7.020999 8.938995 39 H 9.430091 7.381595 9.485114 5.010790 8.078683 40 H 7.114309 6.455522 7.563530 2.741030 5.624200 41 H 3.368866 5.263981 4.229909 3.170421 4.520192 42 H 3.389600 7.965420 4.834766 6.929700 6.060202 43 H 2.135722 7.988071 4.097727 6.552745 4.572316 44 H 2.805730 5.153782 2.678462 3.641382 2.557891 45 H 4.104094 4.598000 3.787165 2.554563 3.024516 46 H 4.246284 7.404449 6.242965 2.640673 3.062152 47 H 4.424729 8.586367 6.822058 3.872560 2.512546 48 H 3.062970 7.870792 5.724477 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305607 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301483 4.958979 4.305259 0.000000 40 H 4.763250 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802587 10.084130 7.318133 5.417749 42 H 11.087429 12.242494 13.915517 11.560478 9.477010 43 H 9.722766 11.166670 13.133765 11.533026 9.224036 44 H 6.024565 7.104019 9.055570 8.290703 6.096705 45 H 4.825733 5.525550 7.338746 6.660928 4.586996 46 H 5.803481 6.868654 8.445218 6.372349 4.036978 47 H 5.371166 6.958311 8.858505 7.543637 5.157178 48 H 6.700470 8.105882 9.917543 8.081716 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490574 6.393711 6.056789 4.762207 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822386 48 H 3.550469 5.129568 4.542701 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695870980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000016 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2917 1509. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000503 0.000000166 2 9 0.000000295 0.000000994 0.000000602 3 9 -0.000000246 0.000000571 0.000000016 4 8 -0.000000075 0.000000015 -0.000000047 5 7 0.000000539 -0.000000037 0.000000393 6 7 0.000000628 -0.000000517 0.000000371 7 7 0.000000739 -0.000000417 0.000000607 8 7 -0.000000150 -0.000000027 -0.000000120 9 7 -0.000000469 -0.000001935 -0.000001072 10 6 0.000000701 -0.000000578 0.000000388 11 6 0.000000796 0.000000028 0.000000509 12 6 0.000000398 0.000000136 0.000000411 13 6 0.000000016 0.000000281 0.000000170 14 6 -0.000000111 0.000000605 0.000000078 15 6 -0.000000451 0.000000730 -0.000000126 16 6 -0.000000126 0.000000279 0.000000029 17 6 -0.000000058 0.000000066 -0.000000046 18 6 -0.000000182 -0.000000146 -0.000000219 19 6 -0.000000330 -0.000001685 -0.000000842 20 6 -0.000000217 -0.000000539 -0.000000386 21 6 -0.000000117 -0.000000761 -0.000000332 22 6 -0.000000214 -0.000001098 -0.000000543 23 6 -0.000000353 -0.000001258 -0.000000770 24 6 -0.000000422 -0.000001073 -0.000000730 25 6 -0.000000342 -0.000000716 -0.000000553 26 6 0.000000017 0.000000577 0.000000252 27 6 -0.000000046 0.000000437 0.000000050 28 6 -0.000000092 0.000000679 0.000000116 29 6 0.000000005 0.000000996 0.000000387 30 6 0.000000180 0.000001088 0.000000506 31 6 0.000000132 0.000000930 0.000000417 32 1 0.000000772 -0.000000917 0.000000354 33 1 0.000000736 0.000000243 0.000000709 34 1 -0.000000126 -0.000000090 -0.000000164 35 1 -0.000000011 0.000000799 0.000000275 36 1 -0.000000051 0.000000040 -0.000000035 37 1 -0.000000020 -0.000000635 -0.000000221 38 1 -0.000000126 -0.000001278 -0.000000534 39 1 -0.000000530 -0.000001190 -0.000000874 40 1 -0.000000422 -0.000000545 -0.000000559 41 1 -0.000000190 0.000000202 -0.000000086 42 1 0.000000014 0.000001156 0.000000422 43 1 0.000000267 0.000001345 0.000000694 44 1 0.000000501 0.000000412 0.000000544 45 1 0.000000387 -0.000000026 0.000000351 46 1 -0.000000582 0.000000513 -0.000000310 47 1 -0.000000577 0.000000906 -0.000000170 48 1 -0.000000469 0.000000937 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000019 Search for a local minimum. Step number 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= -3.27D-11 DEPred=-3.24D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00301 0.00324 0.00409 0.00716 Eigenvalues --- 0.00827 0.00958 0.01091 0.01387 0.01637 Eigenvalues --- 0.01808 0.01918 0.02046 0.02072 0.02080 Eigenvalues --- 0.02139 0.02149 0.02180 0.02187 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02295 0.02421 Eigenvalues --- 0.02483 0.02500 0.03243 0.04640 0.04688 Eigenvalues --- 0.04891 0.05111 0.05483 0.05554 0.05596 Eigenvalues --- 0.05733 0.05966 0.06746 0.06866 0.07358 Eigenvalues --- 0.07441 0.08558 0.08587 0.09805 0.12756 Eigenvalues --- 0.15136 0.15569 0.15779 0.15847 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16021 0.16074 0.16164 0.16890 0.18330 Eigenvalues --- 0.19011 0.19416 0.20777 0.21999 0.22117 Eigenvalues --- 0.22347 0.22949 0.23250 0.23474 0.23952 Eigenvalues --- 0.24418 0.24679 0.24874 0.24923 0.25014 Eigenvalues --- 0.25085 0.25350 0.25802 0.26143 0.27445 Eigenvalues --- 0.27842 0.29535 0.29785 0.30350 0.31237 Eigenvalues --- 0.32681 0.33564 0.34449 0.34509 0.34531 Eigenvalues --- 0.34663 0.34702 0.34815 0.35338 0.35399 Eigenvalues --- 0.35419 0.35476 0.35490 0.35497 0.35633 Eigenvalues --- 0.35693 0.35957 0.35975 0.36510 0.36800 Eigenvalues --- 0.40246 0.40400 0.41123 0.41904 0.42445 Eigenvalues --- 0.42987 0.44526 0.45510 0.45937 0.46748 Eigenvalues --- 0.46846 0.46961 0.47564 0.47764 0.48113 Eigenvalues --- 0.48537 0.48699 0.49268 0.51010 0.51996 Eigenvalues --- 0.52530 0.54043 0.54457 0.56559 0.59596 Eigenvalues --- 0.63096 0.68250 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.60947811D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80435916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 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A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 -0.00000 -0.00000 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0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.891998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976227 6.694771 2 9 0 -1.996084 10.814595 2.800339 3 9 0 2.385672 9.362116 -0.037218 4 8 0 1.081143 8.426683 4.478199 5 7 0 1.112117 11.203156 5.091034 6 7 0 2.121020 10.930796 5.943350 7 7 0 2.693682 12.620084 4.554207 8 7 0 -0.489478 7.380939 6.490355 9 7 0 3.765179 4.212898 11.971172 10 6 0 3.042578 11.805249 5.581968 11 6 0 1.470629 12.207266 4.271766 12 6 0 -0.110444 10.433810 5.115693 13 6 0 -0.055380 9.193672 4.183585 14 6 0 -1.352721 8.342382 4.378591 15 6 0 -1.365414 7.118365 3.455849 16 6 0 -1.475688 7.893894 5.808077 17 6 0 -2.183916 7.277342 8.050178 18 6 0 -0.864558 7.032013 7.769084 19 6 0 2.980339 4.693046 11.260703 20 6 0 0.123024 6.437692 8.679484 21 6 0 -0.115300 6.360937 10.059321 22 6 0 0.815490 5.787376 10.908880 23 6 0 2.015230 5.282798 10.387685 24 6 0 2.268812 5.360825 9.012042 25 6 0 1.328264 5.933744 8.171157 26 6 0 0.068226 9.646935 2.734245 27 6 0 1.184631 9.290382 1.977403 28 6 0 1.298765 9.721221 0.664966 29 6 0 0.334482 10.506825 0.054042 30 6 0 -0.784009 10.869547 0.796801 31 6 0 -0.896215 10.438665 2.108266 32 1 0 3.999152 11.859983 6.084401 33 1 0 0.817766 12.603228 3.506324 34 1 0 0.899803 7.981512 5.328990 35 1 0 -2.211592 8.976516 4.141976 36 1 0 -2.733926 7.069908 8.956934 37 1 0 -1.029200 6.767751 10.479553 38 1 0 0.623800 5.734936 11.975139 39 1 0 3.197306 4.970253 8.609493 40 1 0 1.519217 5.987932 7.105248 41 1 0 1.957972 8.676787 2.422371 42 1 0 0.457835 10.824847 -0.975044 43 1 0 -1.571154 11.482233 0.371391 44 1 0 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6.333108 9.520157 4.973995 5.918816 18 C 2.540692 6.346393 8.771074 4.069494 5.336444 19 C 8.183349 11.567883 12.239154 7.971785 9.161693 20 C 3.979761 7.629696 9.468513 4.746038 6.046894 21 C 4.695407 8.721539 10.825989 6.070231 7.045389 22 C 6.069392 9.946172 11.621588 6.956305 7.953993 23 C 6.759371 10.210742 11.200744 6.758591 7.995046 24 C 6.292599 9.301516 9.895105 5.600515 7.130574 25 C 4.977811 7.982461 8.958196 4.462483 6.107421 26 C 5.260606 2.372589 3.623905 2.357199 3.010978 27 C 6.418348 3.621795 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834919 3.615025 2.350759 4.945468 5.144014 30 C 6.921817 2.342287 3.607605 4.795735 4.706063 31 C 5.601527 1.352775 4.066060 3.684372 3.676241 32 H 7.996716 6.915256 6.805651 4.783536 3.123007 33 H 6.773497 3.408134 5.051716 4.296212 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237389 35 H 2.843254 2.285819 6.224884 3.355214 4.111651 36 H 2.447841 7.243670 10.599965 6.037769 6.842585 37 H 4.419284 8.733965 11.357577 6.574332 7.300287 38 H 6.766167 10.809427 12.671124 7.978645 8.805158 39 H 7.118211 9.740324 9.732051 5.787283 7.454975 40 H 4.921871 7.361131 7.946741 3.611204 5.605475 41 H 6.555466 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112978 43 H 7.363314 2.554622 4.507585 5.765148 5.436254 44 H 4.147558 2.310565 6.148623 3.359227 2.072244 45 H 3.493725 3.840092 6.765682 2.719873 2.043210 46 H 4.204659 4.648916 5.471698 2.621517 5.175838 47 H 3.462400 4.386880 6.570146 3.939623 5.954463 48 H 4.608773 3.468553 4.877588 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428826 0.000000 9 N 9.174315 11.262338 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949265 0.000000 11 C 2.201495 1.321381 5.661942 11.333832 2.085491 12 C 2.431346 3.599747 3.369478 10.035826 3.469843 13 C 3.294099 4.408514 2.965742 10.002564 4.286392 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733891 6.924706 3.169295 10.357386 6.776257 16 C 4.709286 6.425940 1.304314 8.888203 5.980347 17 C 6.026519 8.034779 2.305407 7.756078 7.342360 18 C 5.239035 7.363630 1.377528 6.858529 6.544691 19 C 8.241493 10.387358 6.482332 1.162447 9.101392 20 C 5.627291 7.864360 2.461131 5.389825 6.850480 21 C 6.544154 8.796225 3.730674 4.829841 7.723951 22 C 7.267439 9.518160 4.875013 3.508292 8.339707 23 C 7.187711 9.398166 5.085759 2.591224 8.166562 24 C 6.361076 8.529340 4.248286 3.509031 7.341303 25 C 5.528301 7.723590 2.867692 4.831147 6.642089 26 C 4.020027 4.364046 4.422005 11.336535 4.649152 27 C 4.392780 4.472591 5.178353 11.502847 4.771731 28 C 5.477272 5.047315 6.527624 12.816205 5.617914 29 C 6.168908 5.503015 7.202513 13.906875 6.291078 30 C 5.910154 5.410806 6.683838 13.779429 6.198075 31 C 4.904464 4.860923 5.358901 12.560481 5.426624 32 H 2.100158 2.150233 6.354088 9.653327 1.081882 33 H 3.230263 2.148815 6.155130 12.277562 3.145610 34 H 3.250705 5.033352 1.907763 8.156679 4.390495 35 H 5.082881 6.124314 3.320606 10.941214 6.138535 36 H 6.896277 8.924538 3.349373 7.712750 8.196453 37 H 6.916065 9.122465 4.071977 5.633673 8.120474 38 H 8.100686 10.332469 5.833659 3.490685 9.141763 39 H 6.617762 8.672882 4.888203 3.492414 7.477099 40 H 5.113127 7.202264 2.520598 5.645557 6.203401 41 H 4.183830 4.542640 4.921151 10.694480 4.576756 42 H 7.116290 6.228523 8.275873 14.908417 7.115932 43 H 6.706933 6.081075 7.445290 14.692671 6.967135 44 H 3.259190 3.956116 4.080562 10.965849 4.116205 45 H 2.519569 4.185868 2.760094 9.209539 3.748489 46 H 5.634120 6.957470 2.985755 9.629463 6.661377 47 H 6.633651 7.914394 3.468599 10.539650 7.738003 48 H 6.077378 6.932103 4.175958 11.318648 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519061 1.503228 2.479230 17 C 7.206681 4.782654 4.811811 3.912256 4.669376 18 C 6.668402 4.379657 4.264192 3.667535 4.343076 19 C 10.372463 8.959379 8.919463 8.913839 9.256537 20 C 7.384579 5.359485 5.276396 4.929843 5.474041 21 C 8.377979 6.405293 6.523208 6.142314 6.763307 22 C 9.257186 7.483832 7.588864 7.339882 7.878803 23 C 9.254692 7.671071 7.620578 7.537463 7.927698 24 C 8.365469 6.824777 6.588366 6.593485 6.867883 25 C 7.388004 5.626397 5.333135 5.231900 5.558179 26 C 3.299394 2.514436 1.523585 2.534723 2.994945 27 C 3.722111 3.582389 2.532631 3.619745 3.661446 28 C 4.383944 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350804 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420319 4.634645 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211674 6.627658 7.626978 33 H 1.081165 2.856223 3.584151 4.860727 5.903604 34 H 4.393241 2.660801 1.921889 2.471305 3.063476 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125363 5.740525 5.871101 4.948549 5.668959 37 H 8.624041 6.561638 6.817083 6.309189 7.040481 38 H 10.097037 8.346889 8.551752 8.271213 8.857153 39 H 8.612296 7.279994 6.928628 7.069266 7.210606 40 H 6.834552 5.136142 4.614350 4.607181 4.787179 41 H 4.015227 3.823540 2.724450 3.859962 3.813351 42 H 5.519587 6.129675 5.434664 6.172694 6.057644 43 H 4.999104 5.073584 4.697649 5.095491 5.347855 44 H 2.719974 1.091225 2.188401 2.810804 4.221650 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066943 4.219816 2.782662 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025827 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157941 3.762353 2.485222 3.716716 1.401771 26 C 3.860734 6.240693 5.749565 10.282115 6.756338 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740505 29 C 6.573663 8.983879 8.545986 12.899219 9.539434 30 C 5.869056 8.214326 7.959013 12.720564 9.088495 31 C 4.527720 6.852624 6.606901 11.480719 7.760641 32 H 6.766099 7.943250 7.057133 8.899274 7.152626 33 H 5.721523 7.617202 7.213859 11.286191 8.078248 34 H 2.424904 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330301 9.796966 5.699566 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825995 2.737684 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407270 40 H 3.779523 4.033443 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748413 6.894349 42 H 7.638045 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776124 8.661962 13.615662 9.866207 44 H 3.377441 5.133841 5.001951 9.873157 6.122248 45 H 2.553699 3.920527 3.531735 8.119386 4.475513 46 H 2.763881 4.792070 4.182823 8.565713 5.078427 47 H 2.689414 4.480469 4.393008 9.429877 5.578905 48 H 3.434330 5.703752 5.399353 10.233996 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030454 9.070791 9.022840 7.913535 6.703394 27 C 8.694185 9.600969 9.353259 8.130376 7.046292 28 C 10.076953 10.983918 10.711871 9.467191 8.407660 29 C 10.839570 11.846184 11.700408 10.510410 9.369537 30 C 10.323227 11.429830 11.446946 10.351614 9.121676 31 C 8.969780 10.100259 10.178814 9.135862 7.874088 32 H 7.935251 8.383786 8.106390 7.335135 6.827043 33 H 9.098273 10.062489 10.118090 9.212538 8.154955 34 H 5.102228 5.996375 5.841030 4.723035 3.529143 35 H 6.800784 8.069996 8.397527 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245278 9.037411 8.658445 7.383494 6.400731 42 H 11.916886 12.912462 12.737794 11.527231 10.408339 43 H 11.054554 12.213359 12.313459 11.264005 10.001435 44 H 7.089090 8.246195 8.555605 7.777344 6.541460 45 H 5.419178 6.518039 6.812570 6.091493 4.901691 46 H 6.433532 7.420453 7.299718 6.144570 4.914770 47 H 6.773989 7.930215 8.086155 7.123698 5.812324 48 H 7.826128 8.928371 8.927830 7.816197 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619013 5.602840 6.421579 7.185129 7.198494 33 H 3.146043 3.667034 4.075615 4.067767 3.593446 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039581 4.996677 5.053270 4.100214 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335696 9.140638 10.510400 11.159371 10.518580 38 H 10.050200 10.625933 12.011081 12.843956 12.381495 39 H 8.135172 8.166945 9.449426 10.585137 10.568382 40 H 5.882120 6.108429 7.447366 8.458338 8.302500 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928772 4.984972 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321361 3.651559 4.732835 5.438465 5.221468 47 H 4.004152 4.723181 5.635487 5.956695 5.402648 48 H 2.662882 3.187415 3.923982 4.232594 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464860 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021867 4.968812 0.000000 35 H 2.829146 7.117636 4.768029 3.475603 0.000000 36 H 7.850474 8.748177 8.540567 5.215073 5.204979 37 H 9.141757 8.398363 9.278469 5.632279 6.814806 38 H 11.035883 9.143851 10.905590 7.021010 8.939002 39 H 9.430079 7.381560 9.485086 5.010778 8.078678 40 H 7.114293 6.455477 7.563493 2.741008 5.624193 41 H 3.368866 5.263993 4.229889 3.170420 4.520192 42 H 3.389600 7.965438 4.834754 6.929699 6.060202 43 H 2.135722 7.988084 4.097727 6.552744 4.572317 44 H 2.805728 5.153781 2.678467 3.641384 2.557892 45 H 4.104092 4.597997 3.787168 2.554567 3.024512 46 H 4.246282 7.404452 6.242955 2.640673 3.062152 47 H 4.424728 8.586369 6.822053 3.872559 2.512545 48 H 3.062968 7.870798 5.724468 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763258 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802601 10.084140 7.318116 5.417728 42 H 11.087429 12.242511 13.915530 11.560463 9.476992 43 H 9.722766 11.166691 13.133782 11.533014 9.224020 44 H 6.024570 7.104058 9.055604 8.290694 6.096687 45 H 4.825733 5.525589 7.338780 6.660920 4.586976 46 H 5.803481 6.868645 8.445207 6.372348 4.036983 47 H 5.371165 6.958296 8.858490 7.543640 5.157187 48 H 6.700469 8.105878 9.917537 8.081713 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476564 5.984918 4.528540 0.000000 45 H 4.562663 7.194097 6.082346 1.772484 0.000000 46 H 3.490574 6.393708 6.056787 4.762209 4.403498 47 H 4.891592 6.870747 5.982612 4.904773 4.822384 48 H 3.550470 5.129566 4.542698 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694319807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000027 -0.000001 0.000004 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2815 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2940 913. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000473 0.000000115 2 9 0.000000308 0.000000995 0.000000582 3 9 -0.000000205 0.000000565 -0.000000033 4 8 -0.000000103 0.000000032 -0.000000180 5 7 0.000000542 -0.000000084 0.000000352 6 7 0.000000546 -0.000000451 0.000000342 7 7 0.000000836 -0.000000283 0.000000492 8 7 -0.000000256 0.000000017 -0.000000187 9 7 -0.000000424 -0.000001957 -0.000001033 10 6 0.000000752 -0.000000692 0.000000426 11 6 0.000000623 -0.000000055 0.000000726 12 6 0.000000398 0.000000100 0.000000347 13 6 0.000000073 0.000000437 0.000000097 14 6 -0.000000111 0.000000549 0.000000129 15 6 -0.000000456 0.000000726 -0.000000121 16 6 -0.000000092 0.000000362 -0.000000027 17 6 -0.000000058 0.000000085 -0.000000082 18 6 -0.000000079 -0.000000238 -0.000000026 19 6 -0.000000431 -0.000001628 -0.000000938 20 6 -0.000000209 -0.000000541 -0.000000344 21 6 -0.000000131 -0.000000736 -0.000000492 22 6 -0.000000152 -0.000001100 -0.000000545 23 6 -0.000000347 -0.000001274 -0.000000667 24 6 -0.000000446 -0.000001079 -0.000000778 25 6 -0.000000416 -0.000000699 -0.000000517 26 6 0.000000091 0.000000534 0.000000194 27 6 -0.000000160 0.000000482 0.000000112 28 6 -0.000000139 0.000000660 0.000000233 29 6 0.000000073 0.000000997 0.000000320 30 6 0.000000138 0.000001119 0.000000516 31 6 0.000000188 0.000000835 0.000000519 32 1 0.000000791 -0.000000909 0.000000324 33 1 0.000000763 0.000000257 0.000000754 34 1 -0.000000134 -0.000000142 -0.000000041 35 1 0.000000012 0.000000793 0.000000283 36 1 -0.000000042 0.000000013 -0.000000018 37 1 0.000000019 -0.000000608 -0.000000214 38 1 -0.000000099 -0.000001245 -0.000000527 39 1 -0.000000538 -0.000001226 -0.000000862 40 1 -0.000000437 -0.000000589 -0.000000554 41 1 -0.000000211 0.000000217 -0.000000109 42 1 0.000000016 0.000001161 0.000000406 43 1 0.000000245 0.000001364 0.000000680 44 1 0.000000531 0.000000374 0.000000575 45 1 0.000000411 0.000000044 0.000000337 46 1 -0.000000584 0.000000521 -0.000000318 47 1 -0.000000581 0.000000889 -0.000000183 48 1 -0.000000469 0.000000932 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000570 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 0.000000034 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= 2.73D-11 DEPred=-4.89D-12 R=-5.58D+00 Trust test=-5.58D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00324 0.00409 0.00712 Eigenvalues --- 0.00829 0.00959 0.01100 0.01386 0.01638 Eigenvalues --- 0.01808 0.01919 0.02048 0.02071 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02235 0.02239 Eigenvalues --- 0.02248 0.02262 0.02273 0.02295 0.02423 Eigenvalues --- 0.02484 0.02501 0.03244 0.04638 0.04687 Eigenvalues --- 0.04931 0.05120 0.05483 0.05553 0.05596 Eigenvalues --- 0.05762 0.05970 0.06745 0.06866 0.07366 Eigenvalues --- 0.07437 0.08569 0.08591 0.09822 0.12747 Eigenvalues --- 0.15100 0.15568 0.15789 0.15857 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16021 0.16075 0.16160 0.16890 0.18364 Eigenvalues --- 0.19003 0.19399 0.20756 0.22007 0.22170 Eigenvalues --- 0.22361 0.22949 0.23239 0.23473 0.23949 Eigenvalues --- 0.24425 0.24675 0.24873 0.24922 0.25012 Eigenvalues --- 0.25085 0.25350 0.25801 0.26170 0.27414 Eigenvalues --- 0.27824 0.29536 0.29782 0.30330 0.31229 Eigenvalues --- 0.32695 0.33556 0.34449 0.34510 0.34531 Eigenvalues --- 0.34660 0.34701 0.34815 0.35338 0.35402 Eigenvalues --- 0.35420 0.35474 0.35490 0.35497 0.35633 Eigenvalues --- 0.35695 0.35952 0.35972 0.36507 0.36809 Eigenvalues --- 0.40251 0.40404 0.41111 0.41906 0.42448 Eigenvalues --- 0.43008 0.44509 0.45512 0.45995 0.46756 Eigenvalues --- 0.46858 0.46965 0.47559 0.47764 0.48112 Eigenvalues --- 0.48523 0.48682 0.49283 0.51021 0.51983 Eigenvalues --- 0.52540 0.54047 0.54445 0.56550 0.59586 Eigenvalues --- 0.63078 0.68248 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.77272389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83611943D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 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0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.408001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976213 6.694762 2 9 0 -1.996082 10.814593 2.800343 3 9 0 2.385679 9.362134 -0.037215 4 8 0 1.081144 8.426675 4.478195 5 7 0 1.112112 11.203153 5.091038 6 7 0 2.121027 10.930784 5.943337 7 7 0 2.693661 12.620100 4.554216 8 7 0 -0.489478 7.380930 6.490349 9 7 0 3.765177 4.212908 11.971179 10 6 0 3.042575 11.805250 5.581959 11 6 0 1.470607 12.207280 4.271784 12 6 0 -0.110445 10.433799 5.115698 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365408 7.118359 3.455840 16 6 0 -1.475688 7.893882 5.808070 17 6 0 -2.183918 7.277332 8.050171 18 6 0 -0.864559 7.032006 7.769079 19 6 0 2.980337 4.693054 11.260708 20 6 0 0.123024 6.437690 8.679482 21 6 0 -0.115281 6.360983 10.059324 22 6 0 0.815509 5.787425 10.908886 23 6 0 2.015228 5.282803 10.387687 24 6 0 2.268791 5.360782 9.012038 25 6 0 1.328244 5.933698 8.171150 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184635 9.290388 1.977405 28 6 0 1.298771 9.721233 0.664971 29 6 0 0.334488 10.506839 0.054048 30 6 0 -0.784005 10.869556 0.796807 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999155 11.859982 6.084381 33 1 0 0.817731 12.603251 3.506357 34 1 0 0.899806 7.981503 5.328986 35 1 0 -2.211590 8.976507 4.141970 36 1 0 -2.733926 7.069895 8.956926 37 1 0 -1.029163 6.767835 10.479557 38 1 0 0.623836 5.735024 11.975150 39 1 0 3.197270 4.970175 8.609486 40 1 0 1.519181 5.987850 7.105236 41 1 0 1.957977 8.676792 2.422371 42 1 0 0.457843 10.824867 -0.975035 43 1 0 -1.571149 11.482243 0.371400 44 1 0 -0.941238 11.084631 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484090 6.498933 3.637842 47 1 0 -2.259488 6.516004 3.635499 48 1 0 -1.365076 7.426619 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440883 3.880610 5.595561 2.843478 0.000000 6 N 5.929244 5.180975 6.188514 3.081974 1.348521 7 N 7.626371 5.322557 5.638301 4.493418 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374077 9 N 9.342942 12.683792 13.138457 9.005812 10.160640 10 C 7.209985 5.840108 6.162421 4.059591 2.080916 11 C 6.591073 4.015302 5.244014 3.806214 1.344607 12 C 4.083915 3.010233 5.825084 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712597 3.806517 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333103 9.520159 4.973995 5.918813 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567877 12.239158 7.971784 9.161686 20 C 3.979761 7.629690 9.468515 4.746037 6.046888 21 C 4.695408 8.721517 10.825978 6.070215 7.045350 22 C 6.069392 9.946152 11.621579 6.956291 7.953957 23 C 6.759370 10.210735 11.200748 6.758590 7.995039 24 C 6.292597 9.301524 9.895123 5.600530 7.130599 25 C 4.977808 7.982472 8.958214 4.462500 6.107451 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144008 30 C 6.921815 2.342287 3.607605 4.795734 4.706056 31 C 5.601525 1.352775 4.066060 3.684372 3.676235 32 H 7.996727 6.915245 6.805621 4.783536 3.123007 33 H 6.773484 3.408122 5.051752 4.296236 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243666 10.599967 6.037769 6.842581 37 H 4.419285 8.733928 11.357553 6.574305 7.300222 38 H 6.766168 10.809398 12.671106 7.978625 8.805104 39 H 7.118208 9.740343 9.732082 5.787309 7.455023 40 H 4.921867 7.361157 7.946774 3.611244 5.605540 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112971 43 H 7.363312 2.554621 4.507585 5.765148 5.436246 44 H 4.147547 2.310566 6.148627 3.359227 2.072243 45 H 3.493727 3.840096 6.765680 2.719871 2.043210 46 H 4.204660 4.648919 5.471703 2.621515 5.175840 47 H 3.462403 4.386882 6.570149 3.939622 5.954464 48 H 4.608775 3.468557 4.877590 3.357379 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428833 0.000000 9 N 9.174310 11.262343 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949268 0.000000 11 C 2.201494 1.321381 5.661945 11.333830 2.085490 12 C 2.431347 3.599747 3.369472 10.035813 3.469843 13 C 3.294093 4.408519 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044542 5.723481 15 C 5.733887 6.924711 3.169296 10.357391 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980353 17 C 6.026526 8.034777 2.305407 7.756076 7.342366 18 C 5.239039 7.363631 1.377528 6.858528 6.544696 19 C 8.241489 10.387362 6.482332 1.162447 9.101396 20 C 5.627291 7.864362 2.461130 5.389824 6.850484 21 C 6.544120 8.796187 3.730670 4.829842 7.723917 22 C 7.267407 9.518126 4.875010 3.508292 8.339676 23 C 7.187708 9.398170 5.085758 2.591224 8.166565 24 C 6.361107 8.529384 4.248289 3.509031 7.341346 25 C 5.528339 7.723636 2.867697 4.831147 6.642136 26 C 4.020013 4.364045 4.422004 11.336533 4.649142 27 C 4.392761 4.472594 5.178354 11.502848 4.771717 28 C 5.477250 5.047314 6.527625 12.816206 5.617895 29 C 6.168888 5.503006 7.202513 13.906876 6.291057 30 C 5.910138 5.410793 6.683837 13.779426 6.198057 31 C 4.904452 4.860914 5.358899 12.560477 5.426610 32 H 2.100159 2.150233 6.354097 9.653334 1.081882 33 H 3.230262 2.148814 6.155131 12.277560 3.145609 34 H 3.250703 5.033366 1.907763 8.156677 4.390501 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924536 3.349372 7.712745 8.196461 37 H 6.916006 9.122395 4.071968 5.633674 8.120411 38 H 8.100635 10.332411 5.833654 3.490685 9.141709 39 H 6.617818 8.672958 4.888209 3.492413 7.477172 40 H 5.113201 7.202350 2.520608 5.645557 6.203486 41 H 4.183810 4.542651 4.921152 10.694483 4.576745 42 H 7.116269 6.228513 8.275874 14.908418 7.115909 43 H 6.706919 6.081058 7.445289 14.692668 6.967116 44 H 3.259192 3.956113 4.080551 10.965832 4.116206 45 H 2.519574 4.185867 2.760086 9.209520 3.748492 46 H 5.634115 6.957480 2.985757 9.629469 6.661378 47 H 6.633650 7.914399 3.468602 10.539658 7.738003 48 H 6.077369 6.932106 4.175958 11.318652 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206674 4.782647 4.811809 3.912256 4.669379 18 C 6.668398 4.379648 4.264189 3.667535 4.343079 19 C 10.372461 8.959366 8.919459 8.913839 9.256542 20 C 7.384575 5.359473 5.276392 4.929843 5.474045 21 C 8.377938 6.405255 6.523188 6.142308 6.763315 22 C 9.257149 7.483797 7.588847 7.339878 7.878812 23 C 9.254689 7.671057 7.620574 7.537463 7.927703 24 C 8.365503 6.824788 6.588377 6.593489 6.867883 25 C 7.388042 5.626413 5.333149 5.231905 5.558177 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722125 3.582388 2.532631 3.619746 3.661448 28 C 4.383954 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856222 3.584164 4.860731 5.903616 34 H 4.393254 2.660800 1.921889 2.471306 3.063476 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125355 5.740518 5.871100 4.948550 5.668963 37 H 8.623970 6.561579 6.817050 6.309177 7.040492 38 H 10.096979 8.346840 8.551726 8.271206 8.857164 39 H 8.612358 7.280022 6.928650 7.069274 7.210603 40 H 6.834626 5.136185 4.614383 4.607191 4.787170 41 H 4.015246 3.823539 2.724450 3.859963 3.813353 42 H 5.519589 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719969 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066955 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025830 2.501382 3.715934 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749563 10.282113 6.756336 27 C 4.868423 7.230355 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898120 11.848203 8.740505 29 C 6.573663 8.983878 8.545986 12.899219 9.539433 30 C 5.869056 8.214324 7.959011 12.720561 9.088493 31 C 4.527719 6.852621 6.606897 11.480715 7.760637 32 H 6.766107 7.943261 7.057143 8.899282 7.152635 33 H 5.721521 7.617188 7.213852 11.286188 8.078241 34 H 2.424906 4.172536 3.157306 7.094211 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863057 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881580 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050784 9.622581 13.916736 10.609860 43 H 6.514816 8.776121 8.661959 13.615659 9.866203 44 H 3.377433 5.133826 5.001936 9.873139 6.122232 45 H 2.553699 3.920520 3.531724 8.119368 4.475497 46 H 2.763881 4.792073 4.182827 8.565719 5.078432 47 H 2.689416 4.480475 4.393013 9.429885 5.578912 48 H 3.434330 5.703755 5.399356 10.234000 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030436 9.070775 9.022838 7.913548 6.703408 27 C 8.694171 9.600956 9.353260 8.130391 7.046309 28 C 10.076939 10.983906 10.711872 9.467207 8.407677 29 C 10.839555 11.846170 11.700407 10.510424 9.369552 30 C 10.323208 11.429814 11.446943 10.351626 9.121690 31 C 8.969761 10.100242 10.178810 9.135873 7.874101 32 H 7.935221 8.383758 8.106399 7.335185 6.827094 33 H 9.098230 10.062451 10.118086 9.212570 8.154989 34 H 5.102213 5.996363 5.841028 4.723047 3.529159 35 H 6.800776 8.069990 8.397525 7.540878 6.166312 36 H 2.928334 4.248926 5.272119 5.286897 4.290643 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245266 9.037401 8.658447 7.383512 6.400750 42 H 11.916871 12.912449 12.737794 11.527246 10.408355 43 H 11.054534 12.213341 12.313455 11.264016 10.001447 44 H 7.089047 8.246155 8.555587 7.777350 6.541470 45 H 5.419134 6.517999 6.812552 6.091499 4.901703 46 H 6.433543 7.420464 7.299724 6.144568 4.914766 47 H 6.774008 7.930233 8.086163 7.123694 5.812317 48 H 7.826134 8.928377 8.927833 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421551 7.185102 7.198472 33 H 3.146062 3.667066 4.075647 4.067788 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024419 9.210166 37 H 8.335665 9.140611 10.510373 11.159342 10.518548 38 H 10.050176 10.625913 12.011060 12.843933 12.381470 39 H 8.135196 8.166972 9.449454 10.585163 10.568406 40 H 5.882151 6.108464 7.447399 8.458369 8.302529 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321364 3.651563 4.732840 5.438470 5.221472 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662883 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021871 4.968829 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850472 8.748191 8.540550 5.215073 5.204980 37 H 9.141724 8.398304 9.278394 5.632254 6.814791 38 H 11.035856 9.143799 10.905530 7.020992 8.938992 39 H 9.430101 7.381641 9.485145 5.010800 8.078686 40 H 7.114321 6.455567 7.563563 2.741047 5.624204 41 H 3.368866 5.263974 4.229925 3.170420 4.520192 42 H 3.389600 7.965407 4.834775 6.929700 6.060202 43 H 2.135722 7.988062 4.097727 6.552745 4.572316 44 H 2.805731 5.153782 2.678458 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554562 3.024518 46 H 4.246286 7.404450 6.242974 2.640672 3.062152 47 H 4.424730 8.586369 6.822061 3.872560 2.512545 48 H 3.062971 7.870789 5.724483 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305615 0.000000 38 H 4.708091 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802577 10.084123 7.318146 5.417765 42 H 11.087428 12.242482 13.915508 11.560490 9.477023 43 H 9.722764 11.166657 13.133755 11.533036 9.224047 44 H 6.024555 7.103993 9.055550 8.290717 6.096722 45 H 4.825727 5.525524 7.338726 6.660942 4.587015 46 H 5.803484 6.868659 8.445222 6.372343 4.036969 47 H 5.371171 6.958322 8.858514 7.543629 5.157166 48 H 6.700473 8.105884 9.917545 8.081712 5.697189 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393714 6.056792 4.762207 4.403497 47 H 4.891593 6.870750 5.982615 4.904770 4.822387 48 H 3.550469 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695425808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000040 0.000003 -0.000009 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 612. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000475 0.000000228 2 9 0.000000306 0.000000987 0.000000610 3 9 -0.000000232 0.000000557 0.000000015 4 8 -0.000000055 -0.000000028 -0.000000017 5 7 0.000000535 -0.000000155 0.000000573 6 7 0.000000551 -0.000000453 0.000000284 7 7 0.000000930 -0.000000368 0.000000655 8 7 -0.000000098 0.000000004 -0.000000223 9 7 -0.000000453 -0.000001950 -0.000001061 10 6 0.000000665 -0.000000572 0.000000343 11 6 0.000000741 -0.000000056 0.000000495 12 6 0.000000414 0.000000187 0.000000383 13 6 0.000000036 0.000000298 0.000000213 14 6 -0.000000141 0.000000508 0.000000055 15 6 -0.000000460 0.000000774 -0.000000135 16 6 -0.000000075 0.000000314 0.000000151 17 6 -0.000000181 0.000000105 0.000000003 18 6 -0.000000234 -0.000000077 -0.000000383 19 6 -0.000000604 -0.000001503 -0.000001086 20 6 -0.000000199 -0.000000561 -0.000000432 21 6 -0.000000118 -0.000000778 -0.000000121 22 6 -0.000000011 -0.000001218 -0.000000596 23 6 -0.000000239 -0.000001332 -0.000000680 24 6 -0.000000417 -0.000001080 -0.000000460 25 6 -0.000000220 -0.000000760 -0.000000618 26 6 -0.000000025 0.000000569 0.000000269 27 6 -0.000000017 0.000000420 0.000000045 28 6 -0.000000126 0.000000723 0.000000055 29 6 -0.000000006 0.000000984 0.000000411 30 6 0.000000195 0.000001075 0.000000533 31 6 0.000000114 0.000000955 0.000000352 32 1 0.000000755 -0.000000913 0.000000347 33 1 0.000000707 0.000000286 0.000000658 34 1 -0.000000135 -0.000000074 -0.000000179 35 1 -0.000000011 0.000000812 0.000000265 36 1 -0.000000077 0.000000021 -0.000000048 37 1 -0.000000050 -0.000000641 -0.000000230 38 1 -0.000000154 -0.000001268 -0.000000588 39 1 -0.000000571 -0.000001161 -0.000000892 40 1 -0.000000426 -0.000000530 -0.000000571 41 1 -0.000000184 0.000000194 -0.000000072 42 1 0.000000013 0.000001153 0.000000431 43 1 0.000000276 0.000001339 0.000000695 44 1 0.000000504 0.000000412 0.000000573 45 1 0.000000390 -0.000000029 0.000000321 46 1 -0.000000569 0.000000515 -0.000000305 47 1 -0.000000569 0.000000909 -0.000000172 48 1 -0.000000468 0.000000929 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000571 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 0.000000051 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 2.23D-11 DEPred=-1.41D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00305 0.00324 0.00411 0.00718 Eigenvalues --- 0.00829 0.00956 0.01088 0.01390 0.01637 Eigenvalues --- 0.01808 0.01918 0.02045 0.02072 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02187 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02235 0.02239 Eigenvalues --- 0.02247 0.02262 0.02273 0.02295 0.02420 Eigenvalues --- 0.02485 0.02500 0.03242 0.04640 0.04689 Eigenvalues --- 0.04879 0.05111 0.05482 0.05555 0.05595 Eigenvalues --- 0.05720 0.05965 0.06748 0.06865 0.07359 Eigenvalues --- 0.07442 0.08558 0.08589 0.09805 0.12754 Eigenvalues --- 0.15141 0.15574 0.15768 0.15838 0.15957 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16075 0.16161 0.16900 0.18310 Eigenvalues --- 0.19003 0.19409 0.20775 0.21992 0.22076 Eigenvalues --- 0.22341 0.22952 0.23245 0.23472 0.23955 Eigenvalues --- 0.24407 0.24674 0.24870 0.24924 0.25014 Eigenvalues --- 0.25084 0.25355 0.25803 0.26141 0.27440 Eigenvalues --- 0.27848 0.29542 0.29789 0.30354 0.31244 Eigenvalues --- 0.32699 0.33567 0.34448 0.34510 0.34528 Eigenvalues --- 0.34649 0.34700 0.34815 0.35338 0.35399 Eigenvalues --- 0.35419 0.35476 0.35490 0.35498 0.35638 Eigenvalues --- 0.35694 0.35964 0.35977 0.36506 0.36795 Eigenvalues --- 0.40247 0.40397 0.41046 0.41900 0.42450 Eigenvalues --- 0.42984 0.44526 0.45510 0.45977 0.46768 Eigenvalues --- 0.46846 0.46964 0.47560 0.47765 0.48112 Eigenvalues --- 0.48530 0.48720 0.49256 0.50938 0.51961 Eigenvalues --- 0.52514 0.54039 0.54440 0.56565 0.59593 Eigenvalues --- 0.63133 0.68235 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.56536437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81357998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00001 0.00001 1.27735 D6 -0.82756 -0.00000 0.00000 0.00001 0.00001 -0.82756 D7 -2.92672 0.00000 0.00000 0.00001 0.00001 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57520 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53495 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53883 D18 -0.60676 -0.00000 0.00000 -0.00002 -0.00002 -0.60678 D19 -2.64701 -0.00000 0.00000 -0.00002 -0.00002 -2.64703 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 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0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.965619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976226 6.694771 2 9 0 -1.996084 10.814597 2.800339 3 9 0 2.385669 9.362111 -0.037220 4 8 0 1.081143 8.426684 4.478199 5 7 0 1.112119 11.203157 5.091033 6 7 0 2.121020 10.930797 5.943351 7 7 0 2.693686 12.620082 4.554205 8 7 0 -0.489477 7.380942 6.490356 9 7 0 3.765179 4.212898 11.971172 10 6 0 3.042580 11.805249 5.581969 11 6 0 1.470634 12.207265 4.271763 12 6 0 -0.110444 10.433813 5.115692 13 6 0 -0.055380 9.193673 4.183586 14 6 0 -1.352721 8.342384 4.378592 15 6 0 -1.365415 7.118367 3.455851 16 6 0 -1.475687 7.893896 5.808079 17 6 0 -2.183917 7.277340 8.050177 18 6 0 -0.864558 7.032013 7.769084 19 6 0 2.980339 4.693046 11.260703 20 6 0 0.123024 6.437692 8.679485 21 6 0 -0.115304 6.360929 10.059320 22 6 0 0.815486 5.787367 10.908879 23 6 0 2.015230 5.282798 10.387685 24 6 0 2.268816 5.360833 9.012044 25 6 0 1.328268 5.933752 8.171159 26 6 0 0.068226 9.646935 2.734245 27 6 0 1.184629 9.290380 1.977402 28 6 0 1.298763 9.721218 0.664965 29 6 0 0.334480 10.506822 0.054041 30 6 0 -0.784010 10.869546 0.796800 31 6 0 -0.896215 10.438666 2.108266 32 1 0 3.999153 11.859983 6.084404 33 1 0 0.817772 12.603225 3.506319 34 1 0 0.899803 7.981514 5.328990 35 1 0 -2.211592 8.976519 4.141977 36 1 0 -2.733927 7.069904 8.956933 37 1 0 -1.029207 6.767736 10.479551 38 1 0 0.623793 5.734921 11.975138 39 1 0 3.197313 4.970268 8.609495 40 1 0 1.519224 5.987947 7.105250 41 1 0 1.957970 8.676786 2.422370 42 1 0 0.457833 10.824843 -0.975045 43 1 0 -1.571154 11.482232 0.371391 44 1 0 -0.941232 11.084649 4.838247 45 1 0 -0.252089 10.109427 6.148102 46 1 0 -0.484097 6.498941 3.637852 47 1 0 -2.259494 6.516014 3.635514 48 1 0 -1.365086 7.426624 2.407483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440886 3.880616 5.595566 2.843471 0.000000 6 N 5.929236 5.180982 6.188541 3.081979 1.348521 7 N 7.626375 5.322571 5.638301 4.493401 2.190254 8 N 2.553722 5.260806 7.402753 2.758478 4.374076 9 N 9.342943 12.683799 13.138452 9.005814 10.160648 10 C 7.209980 5.840119 6.162446 4.059586 2.080916 11 C 6.591083 4.015313 5.243999 3.806193 1.344607 12 C 4.083921 3.010232 5.825086 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845406 3.002772 5.874929 2.437359 3.842789 15 C 3.712593 3.806515 5.595226 2.956778 5.049505 16 C 1.734743 4.224666 7.157740 2.930840 4.261702 17 C 1.713113 6.333110 9.520157 4.973996 5.918820 18 C 2.540691 6.346394 8.771073 4.069494 5.336446 19 C 8.183348 11.567884 12.239153 7.971785 9.161693 20 C 3.979761 7.629697 9.468513 4.746038 6.046896 21 C 4.695407 8.721543 10.825991 6.070234 7.045397 22 C 6.069392 9.946175 11.621590 6.956307 7.953999 23 C 6.759371 10.210742 11.200744 6.758592 7.995048 24 C 6.292599 9.301515 9.895103 5.600514 7.130569 25 C 4.977811 7.982460 8.958193 4.462480 6.107416 26 C 5.260607 2.372589 3.623905 2.357199 3.010978 27 C 6.418348 3.621794 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671302 29 C 7.834920 3.615025 2.350759 4.945468 5.144016 30 C 6.921818 2.342287 3.607605 4.795734 4.706064 31 C 5.601528 1.352775 4.066060 3.684372 3.676242 32 H 7.996717 6.915257 6.805658 4.783536 3.123007 33 H 6.773502 3.408135 5.051712 4.296209 2.134982 34 H 4.098490 4.775625 5.736729 0.977193 3.237389 35 H 2.843254 2.285819 6.224884 3.355214 4.111652 36 H 2.447840 7.243672 10.599965 6.037769 6.842589 37 H 4.419284 8.733971 11.357581 6.574337 7.300299 38 H 6.766167 10.809431 12.671127 7.978649 8.805167 39 H 7.118211 9.740321 9.732047 5.787279 7.454966 40 H 4.921872 7.361128 7.946735 3.611198 5.605464 41 H 6.555466 4.510836 2.588857 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112980 43 H 7.363315 2.554622 4.507585 5.765148 5.436254 44 H 4.147562 2.310564 6.148624 3.359227 2.072244 45 H 3.493729 3.840091 6.765682 2.719872 2.043209 46 H 4.204657 4.648916 5.471695 2.621518 5.175837 47 H 3.462397 4.386881 6.570144 3.939624 5.954462 48 H 4.608771 3.468553 4.877586 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428825 0.000000 9 N 9.174315 11.262336 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949264 0.000000 11 C 2.201494 1.321381 5.661942 11.333831 2.085491 12 C 2.431346 3.599748 3.369479 10.035828 3.469843 13 C 3.294099 4.408514 2.965742 10.002564 4.286392 14 C 4.605999 5.890921 2.475703 10.044542 5.723480 15 C 5.733891 6.924705 3.169295 10.357386 6.776257 16 C 4.709286 6.425940 1.304314 8.888203 5.980347 17 C 6.026521 8.034782 2.305407 7.756078 7.342363 18 C 5.239036 7.363631 1.377528 6.858529 6.544691 19 C 8.241493 10.387356 6.482332 1.162447 9.101391 20 C 5.627291 7.864361 2.461131 5.389824 6.850480 21 C 6.544161 8.796232 3.730675 4.829841 7.723958 22 C 7.267445 9.518167 4.875014 3.508291 8.339713 23 C 7.187711 9.398166 5.085759 2.591223 8.166561 24 C 6.361070 8.529333 4.248286 3.509031 7.341295 25 C 5.528295 7.723582 2.867691 4.831147 6.642082 26 C 4.020028 4.364046 4.422004 11.336535 4.649154 27 C 4.392783 4.472592 5.178353 11.502847 4.771734 28 C 5.477275 5.047317 6.527624 12.816205 5.617918 29 C 6.168911 5.503018 7.202512 13.906876 6.291082 30 C 5.910156 5.410808 6.683838 13.779429 6.198078 31 C 4.904465 4.860925 5.358901 12.560482 5.426626 32 H 2.100158 2.150233 6.354086 9.653325 1.081882 33 H 3.230262 2.148815 6.155129 12.277562 3.145610 34 H 3.250705 5.033350 1.907762 8.156680 4.390494 35 H 5.082881 6.124315 3.320606 10.941214 6.138535 36 H 6.896280 8.924543 3.349373 7.712750 8.196457 37 H 6.916077 9.122478 4.071979 5.633672 8.120486 38 H 8.100696 10.332479 5.833660 3.490684 9.141773 39 H 6.617752 8.672869 4.888203 3.492414 7.477086 40 H 5.113114 7.202250 2.520597 5.645556 6.203387 41 H 4.183833 4.542640 4.921150 10.694480 4.576759 42 H 7.116293 6.228526 8.275873 14.908417 7.115936 43 H 6.706935 6.081078 7.445290 14.692672 6.967138 44 H 3.259189 3.956117 4.080563 10.965851 4.116205 45 H 2.519568 4.185868 2.760094 9.209541 3.748488 46 H 5.634120 6.957469 2.985755 9.629463 6.661377 47 H 6.633651 7.914394 3.468599 10.539650 7.738002 48 H 6.077378 6.932103 4.175958 11.318648 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519061 1.503228 2.479230 17 C 7.206686 4.782658 4.811812 3.912256 4.669374 18 C 6.668403 4.379660 4.264193 3.667535 4.343075 19 C 10.372462 8.959381 8.919463 8.913839 9.256537 20 C 7.384581 5.359488 5.276397 4.929843 5.474041 21 C 8.377987 6.405300 6.523211 6.142315 6.763305 22 C 9.257193 7.483838 7.588867 7.339883 7.878802 23 C 9.254692 7.671073 7.620579 7.537464 7.927698 24 C 8.365463 6.824775 6.588365 6.593485 6.867885 25 C 7.387998 5.626395 5.333133 5.231899 5.558180 26 C 3.299394 2.514436 1.523585 2.534722 2.994945 27 C 3.722110 3.582389 2.532631 3.619745 3.661444 28 C 4.383943 4.722565 3.806928 4.766820 4.654215 29 C 4.687380 5.081693 4.350804 5.121834 5.093484 30 C 4.352962 4.392765 3.848346 4.420318 4.634644 31 C 3.662054 3.108387 2.562023 3.123648 3.613933 32 H 3.130444 4.456585 5.211675 6.627658 7.626978 33 H 1.081165 2.856224 3.584150 4.860727 5.903602 34 H 4.393239 2.660801 1.921889 2.471305 3.063476 35 H 4.900342 2.736174 2.167519 1.093514 2.153953 36 H 8.125369 5.740529 5.871103 4.948549 5.668957 37 H 8.624054 6.561649 6.817088 6.309190 7.040479 38 H 10.097047 8.346897 8.551756 8.271214 8.857151 39 H 8.612286 7.279989 6.928625 7.069266 7.210608 40 H 6.834539 5.136135 4.614345 4.607180 4.787182 41 H 4.015225 3.823540 2.724451 3.859961 3.813350 42 H 5.519588 6.129676 5.434664 6.172693 6.057643 43 H 4.999105 5.073584 4.697649 5.095490 5.347854 44 H 2.719976 1.091225 2.188402 2.810805 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066941 4.219816 2.782662 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468798 4.227378 0.000000 21 C 4.719501 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798601 24 C 5.541038 4.942167 3.762423 2.451260 2.423766 25 C 4.157941 3.762354 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749566 10.282116 6.756339 27 C 4.868422 7.230355 6.545454 10.513788 7.360893 28 C 6.122769 8.523084 7.898119 11.848201 8.740505 29 C 6.573662 8.983879 8.545986 12.899219 9.539435 30 C 5.869056 8.214327 7.959013 12.720564 9.088496 31 C 4.527721 6.852625 6.606901 11.480720 7.760641 32 H 6.766098 7.943251 7.057133 8.899272 7.152626 33 H 5.721524 7.617207 7.213862 11.286191 8.078250 34 H 2.424904 4.172536 3.157306 7.094214 3.769958 35 H 2.118849 4.261691 4.330301 9.796966 5.699566 36 H 3.489615 1.080623 2.215166 6.603760 2.939191 37 H 4.825996 2.737683 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183241 5.881586 4.632050 2.674479 3.407269 40 H 3.779522 4.033444 2.685734 4.591232 2.151710 41 H 4.885278 7.126422 6.265724 9.748413 6.894349 42 H 7.638044 10.050785 9.622582 13.916735 10.609861 43 H 6.514817 8.776125 8.661963 13.615663 9.866208 44 H 3.377443 5.133846 5.001954 9.873158 6.122251 45 H 2.553700 3.920532 3.531738 8.119388 4.475516 46 H 2.763881 4.792068 4.182822 8.565713 5.078426 47 H 2.689414 4.480466 4.393006 9.429876 5.578904 48 H 3.434330 5.703750 5.399353 10.233996 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030457 9.070794 9.022841 7.913534 6.703392 27 C 8.694188 9.600971 9.353260 8.130374 7.046290 28 C 10.076955 10.983921 10.711871 9.467189 8.407658 29 C 10.839573 11.846187 11.700408 10.510408 9.369535 30 C 10.323230 11.429833 11.446946 10.351613 9.121675 31 C 8.969784 10.100262 10.178815 9.135861 7.874087 32 H 7.935257 8.383791 8.106389 7.335127 6.827034 33 H 9.098281 10.062496 10.118091 9.212533 8.154950 34 H 5.102231 5.996378 5.841031 4.723033 3.529141 35 H 6.800786 8.069997 8.397527 7.540874 6.166307 36 H 2.928326 4.248921 5.272124 5.286908 4.290654 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245281 9.037413 8.658445 7.383492 6.400729 42 H 11.916889 12.912465 12.737794 11.527229 10.408337 43 H 11.054557 12.213362 12.313460 11.264004 10.001433 44 H 7.089097 8.246201 8.555607 7.777342 6.541458 45 H 5.419186 6.518045 6.812573 6.091491 4.901688 46 H 6.433530 7.420451 7.299719 6.144571 4.914771 47 H 6.773986 7.930213 8.086155 7.123700 5.812326 48 H 7.826127 8.928370 8.927830 7.816198 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395641 1.384988 32 H 5.619015 5.602844 6.421584 7.185134 7.198498 33 H 3.146041 3.667031 4.075612 4.067764 3.593445 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100214 36 H 7.294860 8.306590 9.594205 10.024420 9.210169 37 H 8.335701 9.140642 10.510404 11.159376 10.518586 38 H 10.050204 10.625937 12.011084 12.843959 12.381499 39 H 8.135168 8.166941 9.449422 10.585133 10.568378 40 H 5.882115 6.108424 7.447361 8.458334 8.302496 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164164 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990378 4.928773 4.984972 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438463 5.221467 47 H 4.004152 4.723180 5.635485 5.956694 5.402647 48 H 2.662881 3.187413 3.923981 4.232592 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464862 0.000000 33 H 3.094773 4.161745 0.000000 34 H 4.431291 5.021866 4.968810 0.000000 35 H 2.829146 7.117636 4.768030 3.475603 0.000000 36 H 7.850476 8.748179 8.540573 5.215074 5.204979 37 H 9.141763 8.398375 9.278482 5.632283 6.814808 38 H 11.035887 9.143860 10.905600 7.021014 8.939003 39 H 9.430076 7.381545 9.485076 5.010775 8.078677 40 H 7.114288 6.455462 7.563481 2.741002 5.624192 41 H 3.368866 5.263997 4.229885 3.170419 4.520192 42 H 3.389600 7.965443 4.834752 6.929699 6.060202 43 H 2.135722 7.988087 4.097728 6.552744 4.572317 44 H 2.805729 5.153781 2.678470 3.641385 2.557893 45 H 4.104092 4.597996 3.787169 2.554567 3.024511 46 H 4.246282 7.404453 6.242952 2.640673 3.062152 47 H 4.424728 8.586369 6.822052 3.872559 2.512545 48 H 3.062967 7.870799 5.724466 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305590 0.000000 38 H 4.708081 2.456806 0.000000 39 H 6.301492 4.958979 4.305259 0.000000 40 H 4.763260 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802605 10.084144 7.318111 5.417723 42 H 11.087429 12.242516 13.915534 11.560459 9.476988 43 H 9.722768 11.166696 13.133786 11.533010 9.224016 44 H 6.024575 7.104069 9.055612 8.290689 6.096681 45 H 4.825738 5.525600 7.338788 6.660915 4.586968 46 H 5.803478 6.868643 8.445205 6.372351 4.036987 47 H 5.371161 6.958291 8.858486 7.543644 5.157192 48 H 6.700467 8.105876 9.917535 8.081715 5.697197 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490572 6.393706 6.056786 4.762209 4.403498 47 H 4.891591 6.870745 5.982611 4.904773 4.822384 48 H 3.550469 5.129564 4.542697 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693645580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000046 -0.000004 0.000010 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2565. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 3575 3375. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2605 2513. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000464 0.000000099 2 9 0.000000321 0.000000989 0.000000561 3 9 -0.000000214 0.000000579 -0.000000042 4 8 -0.000000057 0.000000064 -0.000000356 5 7 0.000000551 0.000000039 0.000000178 6 7 0.000000636 -0.000000469 0.000000530 7 7 0.000000644 -0.000000362 0.000000411 8 7 -0.000000290 -0.000000005 -0.000000113 9 7 -0.000000434 -0.000001948 -0.000001046 10 6 0.000000753 -0.000000746 0.000000409 11 6 0.000000668 0.000000047 0.000000793 12 6 0.000000457 -0.000000006 0.000000308 13 6 0.000000081 0.000000524 0.000000072 14 6 -0.000000105 0.000000499 0.000000126 15 6 -0.000000454 0.000000719 -0.000000087 16 6 -0.000000187 0.000000380 -0.000000149 17 6 0.000000056 0.000000122 -0.000000182 18 6 -0.000000056 -0.000000368 0.000000245 19 6 -0.000000243 -0.000001749 -0.000000765 20 6 -0.000000221 -0.000000507 -0.000000338 21 6 -0.000000141 -0.000000707 -0.000000687 22 6 -0.000000259 -0.000001026 -0.000000550 23 6 -0.000000413 -0.000001236 -0.000000696 24 6 -0.000000492 -0.000001052 -0.000000970 25 6 -0.000000501 -0.000000672 -0.000000447 26 6 0.000000144 0.000000521 0.000000181 27 6 -0.000000136 0.000000475 0.000000089 28 6 -0.000000150 0.000000623 0.000000311 29 6 0.000000110 0.000001008 0.000000286 30 6 0.000000125 0.000001121 0.000000518 31 6 0.000000110 0.000000870 0.000000544 32 1 0.000000797 -0.000000906 0.000000328 33 1 0.000000789 0.000000239 0.000000799 34 1 -0.000000176 -0.000000197 0.000000123 35 1 0.000000014 0.000000816 0.000000287 36 1 -0.000000008 0.000000013 -0.000000014 37 1 0.000000039 -0.000000607 -0.000000207 38 1 -0.000000086 -0.000001250 -0.000000485 39 1 -0.000000511 -0.000001247 -0.000000851 40 1 -0.000000434 -0.000000605 -0.000000556 41 1 -0.000000225 0.000000233 -0.000000115 42 1 0.000000017 0.000001162 0.000000404 43 1 0.000000235 0.000001369 0.000000679 44 1 0.000000524 0.000000385 0.000000538 45 1 0.000000399 0.000000049 0.000000397 46 1 -0.000000585 0.000000527 -0.000000322 47 1 -0.000000589 0.000000881 -0.000000187 48 1 -0.000000468 0.000000945 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000068 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=-1.97D-11 R= 2.08D-01 Trust test= 2.08D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00294 0.00325 0.00408 0.00712 Eigenvalues --- 0.00828 0.00960 0.01101 0.01389 0.01639 Eigenvalues --- 0.01808 0.01920 0.02049 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02235 0.02239 Eigenvalues --- 0.02249 0.02262 0.02273 0.02295 0.02424 Eigenvalues --- 0.02486 0.02502 0.03245 0.04640 0.04688 Eigenvalues --- 0.04943 0.05122 0.05483 0.05553 0.05596 Eigenvalues --- 0.05767 0.05973 0.06747 0.06868 0.07372 Eigenvalues --- 0.07436 0.08569 0.08589 0.09823 0.12745 Eigenvalues --- 0.15091 0.15570 0.15787 0.15856 0.15958 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16076 0.16157 0.16886 0.18376 Eigenvalues --- 0.19005 0.19400 0.20759 0.22008 0.22191 Eigenvalues --- 0.22380 0.22953 0.23241 0.23480 0.23951 Eigenvalues --- 0.24429 0.24674 0.24870 0.24924 0.25012 Eigenvalues --- 0.25085 0.25349 0.25803 0.26196 0.27391 Eigenvalues --- 0.27825 0.29541 0.29781 0.30316 0.31234 Eigenvalues --- 0.32702 0.33555 0.34450 0.34510 0.34530 Eigenvalues --- 0.34663 0.34697 0.34815 0.35339 0.35405 Eigenvalues --- 0.35420 0.35472 0.35490 0.35497 0.35642 Eigenvalues --- 0.35701 0.35955 0.35973 0.36505 0.36816 Eigenvalues --- 0.40250 0.40414 0.41076 0.41921 0.42448 Eigenvalues --- 0.43014 0.44513 0.45509 0.46008 0.46764 Eigenvalues --- 0.46861 0.46963 0.47555 0.47765 0.48111 Eigenvalues --- 0.48513 0.48683 0.49267 0.51017 0.51957 Eigenvalues --- 0.52557 0.54049 0.54435 0.56549 0.59584 Eigenvalues --- 0.63059 0.68252 1.26526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.93301769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84239641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.120546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976214 6.694761 2 9 0 -1.996082 10.814592 2.800344 3 9 0 2.385683 9.362138 -0.037213 4 8 0 1.081146 8.426674 4.478195 5 7 0 1.112110 11.203154 5.091038 6 7 0 2.121029 10.930785 5.943332 7 7 0 2.693651 12.620110 4.554218 8 7 0 -0.489477 7.380927 6.490348 9 7 0 3.765174 4.212903 11.971179 10 6 0 3.042572 11.805256 5.581955 11 6 0 1.470598 12.207287 4.271787 12 6 0 -0.110445 10.433797 5.115699 13 6 0 -0.055377 9.193664 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365405 7.118357 3.455839 16 6 0 -1.475687 7.893880 5.808069 17 6 0 -2.183916 7.277333 8.050171 18 6 0 -0.864558 7.032005 7.769078 19 6 0 2.980334 4.693050 11.260709 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115274 6.360996 10.059325 22 6 0 0.815515 5.787438 10.908888 23 6 0 2.015226 5.282800 10.387688 24 6 0 2.268783 5.360766 9.012036 25 6 0 1.328237 5.933683 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721236 0.664972 29 6 0 0.334490 10.506841 0.054050 30 6 0 -0.784003 10.869557 0.796808 31 6 0 -0.896211 10.438668 2.108271 32 1 0 3.999154 11.859989 6.084374 33 1 0 0.817718 12.603259 3.506365 34 1 0 0.899807 7.981501 5.328985 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733925 7.069898 8.956927 37 1 0 -1.029151 6.767860 10.479559 38 1 0 0.623846 5.735047 11.975154 39 1 0 3.197257 4.970147 8.609483 40 1 0 1.519169 5.987825 7.105233 41 1 0 1.957979 8.676794 2.422371 42 1 0 0.457845 10.824870 -0.975034 43 1 0 -1.571148 11.482244 0.371401 44 1 0 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6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346387 8.771075 4.069493 5.336440 19 C 8.183347 11.567877 12.239160 7.971785 9.161690 20 C 3.979761 7.629689 9.468516 4.746037 6.046890 21 C 4.695408 8.721512 10.825975 6.070211 7.045342 22 C 6.069392 9.946148 11.621577 6.956288 7.953951 23 C 6.759369 10.210735 11.200749 6.758591 7.995043 24 C 6.292596 9.301528 9.895128 5.600535 7.130612 25 C 4.977808 7.982476 8.958219 4.462506 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144005 30 C 6.921814 2.342287 3.607605 4.795734 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996728 6.915241 6.805614 4.783538 3.123007 33 H 6.773477 3.408117 5.051764 4.296244 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733919 11.357547 6.574297 7.300205 38 H 6.766169 10.809391 12.671102 7.978619 8.805092 39 H 7.118207 9.740349 9.732091 5.787318 7.455043 40 H 4.921866 7.361164 7.946784 3.611257 5.605563 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147541 2.310566 6.148628 3.359227 2.072243 45 H 3.493724 3.840097 6.765679 2.719870 2.043210 46 H 4.204662 4.648921 5.471705 2.621515 5.175841 47 H 3.462406 4.386883 6.570149 3.939622 5.954464 48 H 4.608776 3.468558 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428837 0.000000 9 N 9.174317 11.262354 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949279 0.000000 11 C 2.201495 1.321381 5.661948 11.333838 2.085490 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294092 4.408521 2.965740 10.002560 4.286390 14 C 4.606000 5.890925 2.475703 10.044542 5.723482 15 C 5.733886 6.924714 3.169296 10.357389 6.776257 16 C 4.709294 6.425945 1.304314 8.888202 5.980356 17 C 6.026528 8.034776 2.305407 7.756076 7.342368 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241495 10.387372 6.482331 1.162447 9.101406 20 C 5.627295 7.864366 2.461130 5.389823 6.850490 21 C 6.544114 8.796180 3.730668 4.829841 7.723911 22 C 7.267403 9.518122 4.875009 3.508292 8.339673 23 C 7.187714 9.398178 5.085758 2.591224 8.166575 24 C 6.361124 8.529405 4.248290 3.509031 7.341367 25 C 5.528356 7.723656 2.867698 4.831147 6.642156 26 C 4.020009 4.364045 4.422004 11.336534 4.649139 27 C 4.392755 4.472597 5.178354 11.502849 4.771714 28 C 5.477244 5.047315 6.527626 12.816208 5.617891 29 C 6.168881 5.503005 7.202513 13.906877 6.291052 30 C 5.910133 5.410789 6.683837 13.779427 6.198052 31 C 4.904448 4.860911 5.358900 12.560478 5.426606 32 H 2.100159 2.150233 6.354102 9.653348 1.081882 33 H 3.230262 2.148814 6.155133 12.277566 3.145609 34 H 3.250704 5.033372 1.907764 8.156678 4.390505 35 H 5.082883 6.124311 3.320606 10.941213 6.138535 36 H 6.896287 8.924533 3.349372 7.712744 8.196461 37 H 6.915991 9.122377 4.071966 5.633674 8.120395 38 H 8.100625 10.332400 5.833653 3.490685 9.141699 39 H 6.617842 8.672989 4.888211 3.492413 7.477203 40 H 5.113228 7.202381 2.520611 5.645557 6.203518 41 H 4.183805 4.542656 4.921153 10.694485 4.576744 42 H 7.116262 6.228510 8.275874 14.908419 7.115903 43 H 6.706914 6.081053 7.445289 14.692668 6.967110 44 H 3.259193 3.956111 4.080549 10.965831 4.116205 45 H 2.519576 4.185867 2.760086 9.209519 3.748493 46 H 5.634114 6.957485 2.985756 9.629468 6.661380 47 H 6.633650 7.914401 3.468602 10.539657 7.738005 48 H 6.077367 6.932108 4.175958 11.318651 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914359 2.559822 1.532915 0.000000 16 C 5.444836 2.965542 2.519061 1.503228 2.479230 17 C 7.206671 4.782643 4.811808 3.912257 4.669381 18 C 6.668398 4.379646 4.264189 3.667535 4.343079 19 C 10.372467 8.959366 8.919459 8.913839 9.256541 20 C 7.384577 5.359472 5.276392 4.929843 5.474045 21 C 8.377929 6.405246 6.523183 6.142307 6.763317 22 C 9.257144 7.483789 7.588843 7.339877 7.878813 23 C 9.254695 7.671057 7.620574 7.537463 7.927702 24 C 8.365519 6.824795 6.588382 6.593491 6.867880 25 C 7.388057 5.626420 5.333154 5.231906 5.558174 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722130 3.582388 2.532631 3.619746 3.661449 28 C 4.383958 4.722564 3.806927 4.766821 4.654221 29 C 4.687384 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584168 4.860732 5.903620 34 H 4.393260 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623951 6.561563 6.817041 6.309174 7.040494 38 H 10.096967 8.346829 8.551720 8.271204 8.857166 39 H 8.612383 7.280034 6.928658 7.069276 7.210599 40 H 6.834652 5.136200 4.614393 4.607194 4.787165 41 H 4.015253 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172695 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066960 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230355 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740506 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720562 9.088492 31 C 4.527719 6.852619 6.606897 11.480716 7.760636 32 H 6.766110 7.943264 7.057148 8.899295 7.152643 33 H 5.721520 7.617182 7.213850 11.286193 8.078241 34 H 2.424906 4.172536 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939187 37 H 4.825985 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406755 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615659 9.866203 44 H 3.377430 5.133820 5.001932 9.873138 6.122228 45 H 2.553699 3.920517 3.531721 8.119366 4.475495 46 H 2.763881 4.792074 4.182827 8.565717 5.078431 47 H 2.689416 4.480478 4.393014 9.429884 5.578913 48 H 3.434330 5.703756 5.399356 10.233998 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070772 9.022838 7.913552 6.703413 27 C 8.694167 9.600953 9.353261 8.130396 7.046315 28 C 10.076935 10.983903 10.711873 9.467212 8.407682 29 C 10.839551 11.846167 11.700408 10.510429 9.369557 30 C 10.323204 11.429810 11.446943 10.351631 9.121694 31 C 8.969756 10.100238 10.178810 9.135877 7.874105 32 H 7.935217 8.383756 8.106410 7.335209 6.827117 33 H 9.098220 10.062444 10.118090 9.212585 8.155003 34 H 5.102210 5.996360 5.841029 4.723052 3.529165 35 H 6.800775 8.069988 8.397525 7.540880 6.166314 36 H 2.928336 4.248927 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037399 8.658449 7.383517 6.400756 42 H 11.916867 12.912446 12.737795 11.527251 10.408359 43 H 11.054530 12.213338 12.313455 11.264020 10.001451 44 H 7.089036 8.246147 8.555585 7.777355 6.541476 45 H 5.419124 6.517990 6.812550 6.091504 4.901710 46 H 6.433545 7.420465 7.299723 6.144565 4.914762 47 H 6.774012 7.930236 8.086162 7.123690 5.812313 48 H 7.826135 8.928378 8.927832 7.816195 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602815 6.421545 7.185095 7.198465 33 H 3.146068 3.667077 4.075658 4.067795 3.593457 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335656 9.140603 10.510366 11.159334 10.518540 38 H 10.050170 10.625908 12.011055 12.843927 12.381464 39 H 8.135204 8.166981 9.449463 10.585172 10.568413 40 H 5.882161 6.108474 7.447409 8.458378 8.302538 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164158 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923985 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021875 4.968835 0.000000 35 H 2.829145 7.117636 4.768022 3.475604 0.000000 36 H 7.850470 8.748193 8.540543 5.215073 5.204980 37 H 9.141715 8.398290 9.278375 5.632248 6.814788 38 H 11.035850 9.143790 10.905517 7.020987 8.938990 39 H 9.430109 7.381676 9.485168 5.010808 8.078688 40 H 7.114330 6.455601 7.563587 2.741060 5.624207 41 H 3.368866 5.263971 4.229937 3.170420 4.520192 42 H 3.389600 7.965399 4.834781 6.929700 6.060201 43 H 2.135722 7.988055 4.097726 6.552745 4.572315 44 H 2.805732 5.153783 2.678454 3.641381 2.557889 45 H 4.104095 4.598002 3.787161 2.554562 3.024520 46 H 4.246288 7.404452 6.242980 2.640671 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062973 7.870788 5.724487 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763240 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802571 10.084118 7.318155 5.417776 42 H 11.087428 12.242475 13.915503 11.560499 9.477032 43 H 9.722762 11.166648 13.133748 11.533043 9.224055 44 H 6.024549 7.103975 9.055537 8.290727 6.096735 45 H 4.825723 5.525506 7.338714 6.660952 4.587030 46 H 5.803485 6.868662 8.445224 6.372338 4.036962 47 H 5.371174 6.958329 8.858519 7.543622 5.157157 48 H 6.700474 8.105886 9.917546 8.081709 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056794 4.762206 4.403496 47 H 4.891594 6.870751 5.982615 4.904768 4.822387 48 H 3.550469 5.129571 4.542705 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694519180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000053 0.000006 -0.000014 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2122 321. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000000434 0.000000265 2 9 0.000000334 0.000000972 0.000000597 3 9 -0.000000204 0.000000549 -0.000000012 4 8 -0.000000023 -0.000000055 -0.000000054 5 7 0.000000443 -0.000000148 0.000000549 6 7 0.000000550 -0.000000432 0.000000329 7 7 0.000000995 -0.000000355 0.000000658 8 7 -0.000000023 -0.000000009 -0.000000298 9 7 -0.000000481 -0.000001935 -0.000001088 10 6 0.000000685 -0.000000557 0.000000300 11 6 0.000000716 -0.000000114 0.000000545 12 6 0.000000426 0.000000171 0.000000338 13 6 0.000000033 0.000000381 0.000000176 14 6 -0.000000144 0.000000421 0.000000062 15 6 -0.000000465 0.000000808 -0.000000128 16 6 -0.000000200 0.000000413 0.000000126 17 6 -0.000000206 0.000000142 -0.000000043 18 6 -0.000000236 -0.000000121 -0.000000220 19 6 -0.000000444 -0.000001591 -0.000000939 20 6 -0.000000181 -0.000000566 -0.000000458 21 6 -0.000000135 -0.000000754 -0.000000237 22 6 -0.000000130 -0.000001168 -0.000000547 23 6 -0.000000281 -0.000001315 -0.000000698 24 6 -0.000000391 -0.000001064 -0.000000599 25 6 -0.000000325 -0.000000703 -0.000000613 26 6 0.000000000 0.000000547 0.000000232 27 6 -0.000000062 0.000000431 0.000000079 28 6 -0.000000170 0.000000737 0.000000090 29 6 0.000000034 0.000000972 0.000000384 30 6 0.000000178 0.000001080 0.000000555 31 6 0.000000106 0.000000935 0.000000399 32 1 0.000000744 -0.000000918 0.000000337 33 1 0.000000711 0.000000302 0.000000668 34 1 -0.000000139 -0.000000093 -0.000000125 35 1 0.000000004 0.000000811 0.000000273 36 1 -0.000000088 0.000000014 -0.000000056 37 1 -0.000000023 -0.000000653 -0.000000215 38 1 -0.000000133 -0.000001270 -0.000000560 39 1 -0.000000546 -0.000001186 -0.000000882 40 1 -0.000000411 -0.000000552 -0.000000560 41 1 -0.000000195 0.000000198 -0.000000075 42 1 0.000000011 0.000001157 0.000000426 43 1 0.000000270 0.000001348 0.000000684 44 1 0.000000521 0.000000409 0.000000601 45 1 0.000000402 -0.000000016 0.000000316 46 1 -0.000000566 0.000000519 -0.000000307 47 1 -0.000000563 0.000000904 -0.000000180 48 1 -0.000000466 0.000000921 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000042 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= -1.96D-11 DEPred=-3.12D-11 R= 6.27D-01 Trust test= 6.27D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00302 0.00324 0.00410 0.00716 Eigenvalues --- 0.00828 0.00957 0.01094 0.01393 0.01638 Eigenvalues --- 0.01808 0.01920 0.02048 0.02073 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02187 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02273 0.02296 0.02422 Eigenvalues --- 0.02486 0.02501 0.03241 0.04640 0.04689 Eigenvalues --- 0.04904 0.05115 0.05483 0.05554 0.05596 Eigenvalues --- 0.05719 0.05968 0.06748 0.06867 0.07365 Eigenvalues --- 0.07439 0.08561 0.08589 0.09814 0.12751 Eigenvalues --- 0.15122 0.15577 0.15769 0.15851 0.15957 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16076 0.16162 0.16903 0.18346 Eigenvalues --- 0.19000 0.19405 0.20754 0.22003 0.22111 Eigenvalues --- 0.22358 0.22953 0.23242 0.23472 0.23957 Eigenvalues --- 0.24415 0.24678 0.24872 0.24925 0.25015 Eigenvalues --- 0.25085 0.25355 0.25803 0.26168 0.27422 Eigenvalues --- 0.27842 0.29546 0.29794 0.30338 0.31248 Eigenvalues --- 0.32711 0.33566 0.34447 0.34510 0.34527 Eigenvalues --- 0.34649 0.34698 0.34815 0.35338 0.35404 Eigenvalues --- 0.35419 0.35474 0.35489 0.35498 0.35645 Eigenvalues --- 0.35700 0.35966 0.35980 0.36509 0.36805 Eigenvalues --- 0.40254 0.40393 0.41047 0.41914 0.42449 Eigenvalues --- 0.42998 0.44517 0.45511 0.45976 0.46770 Eigenvalues --- 0.46849 0.46964 0.47559 0.47765 0.48111 Eigenvalues --- 0.48522 0.48722 0.49223 0.50956 0.51927 Eigenvalues --- 0.52518 0.54039 0.54427 0.56571 0.59585 Eigenvalues --- 0.63123 0.68233 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.26529262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81342728D-03 Quartic linear search produced a step of -0.29270. Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 -0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 -0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 -0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05042 0.00000 -0.00000 0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 -0.00000 0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 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1.89544 A21 1.91720 -0.00000 -0.00000 0.00000 -0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A23 1.87213 0.00000 -0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 -0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 -0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 -0.00000 0.00000 -0.00000 1.91083 A31 1.90318 0.00000 -0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 -0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 -0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 -0.00000 0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 -0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 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-0.00000 0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 -0.00000 0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.404855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976211 6.694762 2 9 0 -1.996082 10.814595 2.800343 3 9 0 2.385678 9.362130 -0.037215 4 8 0 1.081144 8.426675 4.478196 5 7 0 1.112113 11.203153 5.091038 6 7 0 2.121028 10.930785 5.943338 7 7 0 2.693665 12.620098 4.554214 8 7 0 -0.489478 7.380933 6.490350 9 7 0 3.765178 4.212909 11.971178 10 6 0 3.042577 11.805249 5.581959 11 6 0 1.470611 12.207278 4.271781 12 6 0 -0.110444 10.433801 5.115698 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352719 8.342375 4.378586 15 6 0 -1.365409 7.118361 3.455841 16 6 0 -1.475688 7.893884 5.808071 17 6 0 -2.183919 7.277328 8.050170 18 6 0 -0.864559 7.032006 7.769079 19 6 0 2.980338 4.693055 11.260708 20 6 0 0.123024 6.437690 8.679482 21 6 0 -0.115283 6.360978 10.059323 22 6 0 0.815507 5.787420 10.908886 23 6 0 2.015228 5.282803 10.387687 24 6 0 2.268793 5.360788 9.012039 25 6 0 1.328246 5.933704 8.171151 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184634 9.290387 1.977405 28 6 0 1.298770 9.721231 0.664970 29 6 0 0.334487 10.506837 0.054048 30 6 0 -0.784005 10.869555 0.796807 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999157 11.859981 6.084382 33 1 0 0.817736 12.603248 3.506353 34 1 0 0.899805 7.981505 5.328988 35 1 0 -2.211590 8.976510 4.141971 36 1 0 -2.733929 7.069889 8.956925 37 1 0 -1.029168 6.767825 10.479556 38 1 0 0.623831 5.735014 11.975149 39 1 0 3.197274 4.970186 8.609487 40 1 0 1.519185 5.987860 7.105238 41 1 0 1.957976 8.676791 2.422371 42 1 0 0.457841 10.824864 -0.975036 43 1 0 -1.571150 11.482242 0.371399 44 1 0 -0.941236 11.084634 4.838257 45 1 0 -0.252085 10.109410 6.148107 46 1 0 -0.484091 6.498935 3.637843 47 1 0 -2.259489 6.516007 3.635500 48 1 0 -1.365077 7.426621 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440887 3.880610 5.595561 2.843477 0.000000 6 N 5.929247 5.180976 6.188516 3.081974 1.348521 7 N 7.626375 5.322558 5.638300 4.493416 2.190254 8 N 2.553722 5.260802 7.402755 2.758477 4.374076 9 N 9.342941 12.683792 13.138455 9.005811 10.160640 10 C 7.209988 5.840109 6.162423 4.059590 2.080916 11 C 6.591078 4.015303 5.244012 3.806212 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712595 3.806516 5.595230 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333105 9.520159 4.973996 5.918817 18 C 2.540691 6.346389 8.771075 4.069493 5.336442 19 C 8.183347 11.567877 12.239156 7.971783 9.161685 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721519 10.825979 6.070216 7.045355 22 C 6.069392 9.946154 11.621580 6.956292 7.953961 23 C 6.759370 10.210735 11.200747 6.758589 7.995040 24 C 6.292597 9.301523 9.895120 5.600527 7.130595 25 C 4.977808 7.982470 8.958211 4.462497 6.107447 26 C 5.260606 2.372589 3.623905 2.357199 3.010975 27 C 6.418349 3.621794 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834919 3.615025 2.350759 4.945468 5.144009 30 C 6.921816 2.342287 3.607605 4.795735 4.706057 31 C 5.601526 1.352775 4.066060 3.684372 3.676236 32 H 7.996730 6.915246 6.805624 4.783536 3.123007 33 H 6.773490 3.408123 5.051748 4.296233 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237393 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243668 10.599967 6.037769 6.842587 37 H 4.419285 8.733932 11.357556 6.574308 7.300230 38 H 6.766168 10.809401 12.671108 7.978626 8.805110 39 H 7.118208 9.740340 9.732077 5.787305 7.455016 40 H 4.921867 7.361153 7.946769 3.611239 5.605532 41 H 6.555468 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112972 43 H 7.363313 2.554621 4.507585 5.765148 5.436246 44 H 4.147553 2.310566 6.148626 3.359228 2.072243 45 H 3.493731 3.840095 6.765680 2.719871 2.043210 46 H 4.204658 4.648918 5.471701 2.621514 5.175839 47 H 3.462399 4.386882 6.570147 3.939622 5.954463 48 H 4.608773 3.468556 4.877589 3.357379 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428831 0.000000 9 N 9.174309 11.262340 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949266 0.000000 11 C 2.201495 1.321381 5.661944 11.333829 2.085490 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294094 4.408518 2.965739 10.002559 4.286390 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733887 6.924710 3.169297 10.357390 6.776255 16 C 4.709292 6.425944 1.304314 8.888202 5.980353 17 C 6.026529 8.034781 2.305407 7.756077 7.342370 18 C 5.239040 7.363632 1.377528 6.858528 6.544697 19 C 8.241488 10.387360 6.482331 1.162447 9.101394 20 C 5.627291 7.864362 2.461130 5.389824 6.850484 21 C 6.544124 8.796192 3.730670 4.829841 7.723921 22 C 7.267410 9.518130 4.875010 3.508292 8.339680 23 C 7.187707 9.398169 5.085758 2.591224 8.166564 24 C 6.361103 8.529378 4.248289 3.509031 7.341339 25 C 5.528334 7.723630 2.867697 4.831146 6.642130 26 C 4.020014 4.364045 4.422003 11.336532 4.649142 27 C 4.392763 4.472594 5.178353 11.502847 4.771718 28 C 5.477253 5.047314 6.527625 12.816205 5.617897 29 C 6.168890 5.503007 7.202512 13.906874 6.291059 30 C 5.910140 5.410794 6.683836 13.779426 6.198059 31 C 4.904453 4.860915 5.358899 12.560477 5.426612 32 H 2.100158 2.150233 6.354095 9.653332 1.081882 33 H 3.230262 2.148814 6.155130 12.277559 3.145609 34 H 3.250702 5.033363 1.907763 8.156676 4.390499 35 H 5.082882 6.124312 3.320606 10.941213 6.138534 36 H 6.896291 8.924542 3.349373 7.712746 8.196466 37 H 6.916014 9.122404 4.071969 5.633674 8.120419 38 H 8.100641 10.332418 5.833654 3.490685 9.141716 39 H 6.617810 8.672947 4.888209 3.492413 7.477162 40 H 5.113192 7.202339 2.520608 5.645557 6.203476 41 H 4.183812 4.542649 4.921152 10.694481 4.576746 42 H 7.116271 6.228514 8.275873 14.908416 7.115912 43 H 6.706920 6.081060 7.445288 14.692667 6.967118 44 H 3.259192 3.956113 4.080551 10.965833 4.116206 45 H 2.519573 4.185867 2.760086 9.209521 3.748492 46 H 5.634115 6.957478 2.985757 9.629469 6.661377 47 H 6.633650 7.914398 3.468603 10.539658 7.738003 48 H 6.077370 6.932105 4.175959 11.318652 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882673 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965544 2.519061 1.503228 2.479230 17 C 7.206679 4.782651 4.811810 3.912256 4.669378 18 C 6.668400 4.379650 4.264190 3.667535 4.343078 19 C 10.372460 8.959367 8.919458 8.913839 9.256542 20 C 7.384576 5.359475 5.276393 4.929843 5.474045 21 C 8.377943 6.405259 6.523190 6.142309 6.763314 22 C 9.257154 7.483801 7.588848 7.339878 7.878811 23 C 9.254689 7.671058 7.620574 7.537463 7.927703 24 C 8.365498 6.824786 6.588375 6.593489 6.867883 25 C 7.388037 5.626411 5.333147 5.231904 5.558177 26 C 3.299400 2.514436 1.523585 2.534723 2.994946 27 C 3.722123 3.582388 2.532631 3.619746 3.661447 28 C 4.383953 4.722564 3.806927 4.766821 4.654218 29 C 4.687382 5.081692 4.350804 5.121834 5.093487 30 C 4.352958 4.392765 3.848346 4.420319 4.634647 31 C 3.662050 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584162 4.860731 5.903614 34 H 4.393252 2.660799 1.921889 2.471306 3.063477 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668960 37 H 8.623979 6.561586 6.817054 6.309178 7.040490 38 H 10.096986 8.346846 8.551729 8.271206 8.857163 39 H 8.612350 7.280018 6.928647 7.069273 7.210604 40 H 6.834617 5.136180 4.614379 4.607190 4.787171 41 H 4.015244 3.823539 2.724450 3.859962 3.813352 42 H 5.519589 6.129675 5.434664 6.172694 6.057647 43 H 4.999096 5.073584 4.697649 5.095490 5.347857 44 H 2.719969 1.091225 2.188401 2.810801 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066953 4.219815 2.782662 2.168291 1.092490 47 H 6.834403 4.707281 3.511177 2.170260 1.092926 48 H 5.862717 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025830 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749563 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513787 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527719 6.852622 6.606898 11.480715 7.760637 32 H 6.766106 7.943264 7.057143 8.899279 7.152635 33 H 5.721522 7.617193 7.213854 11.286187 8.078242 34 H 2.424906 4.172536 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939189 37 H 4.825988 2.737692 2.728291 4.581594 2.162592 38 H 6.863057 5.066325 4.646345 2.673804 3.406756 39 H 6.183245 5.881580 4.632049 2.674478 3.407269 40 H 3.779528 4.033436 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514816 8.776122 8.661959 13.615658 9.866203 44 H 3.377434 5.133831 5.001939 9.873140 6.122234 45 H 2.553700 3.920525 3.531727 8.119369 4.475500 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480472 4.393012 9.429884 5.578911 48 H 3.434330 5.703753 5.399355 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030438 9.070777 9.022837 7.913546 6.703406 27 C 8.694172 9.600957 9.353259 8.130389 7.046307 28 C 10.076940 10.983907 10.711871 9.467205 8.407674 29 C 10.839556 11.846171 11.700407 10.510421 9.369550 30 C 10.323210 11.429815 11.446942 10.351624 9.121688 31 C 8.969763 10.100243 10.178810 9.135871 7.874099 32 H 7.935225 8.383761 8.106397 7.335178 6.827088 33 H 9.098235 10.062455 10.118086 9.212566 8.154985 34 H 5.102214 5.996364 5.841027 4.723045 3.529156 35 H 6.800777 8.069990 8.397526 7.540878 6.166312 36 H 2.928334 4.248926 5.272120 5.286898 4.290643 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245267 9.037402 8.658446 7.383509 6.400747 42 H 11.916872 12.912450 12.737793 11.527243 10.408352 43 H 11.054536 12.213343 12.313455 11.264014 10.001445 44 H 7.089052 8.246160 8.555589 7.777349 6.541469 45 H 5.419140 6.518003 6.812554 6.091498 4.901702 46 H 6.433542 7.420463 7.299724 6.144569 4.914767 47 H 6.774006 7.930231 8.086162 7.123695 5.812318 48 H 7.826133 8.928377 8.927833 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602822 6.421554 7.185105 7.198474 33 H 3.146060 3.667063 4.075644 4.067786 3.593454 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335668 9.140613 10.510376 11.159345 10.518552 38 H 10.050178 10.625915 12.011062 12.843935 12.381472 39 H 8.135192 8.166968 9.449450 10.585159 10.568402 40 H 5.882147 6.108459 7.447395 8.458365 8.302525 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321363 3.651562 4.732839 5.438468 5.221471 47 H 4.004153 4.723182 5.635488 5.956697 5.402649 48 H 2.662883 3.187415 3.923983 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464846 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021869 4.968827 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850474 8.748195 8.540557 5.215074 5.204980 37 H 9.141728 8.398312 9.278404 5.632256 6.814793 38 H 11.035859 9.143805 10.905537 7.020993 8.938993 39 H 9.430098 7.381629 9.485137 5.010797 8.078685 40 H 7.114317 6.455556 7.563554 2.741043 5.624203 41 H 3.368866 5.263976 4.229921 3.170421 4.520192 42 H 3.389600 7.965411 4.834773 6.929700 6.060201 43 H 2.135722 7.988064 4.097727 6.552745 4.572315 44 H 2.805731 5.153782 2.678459 3.641382 2.557890 45 H 4.104094 4.598001 3.787164 2.554562 3.024518 46 H 4.246285 7.404450 6.242971 2.640673 3.062152 47 H 4.424729 8.586368 6.822060 3.872560 2.512545 48 H 3.062970 7.870790 5.724481 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305615 0.000000 38 H 4.708091 2.456807 0.000000 39 H 6.301479 4.958980 4.305259 0.000000 40 H 4.763245 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802580 10.084124 7.318141 5.417760 42 H 11.087429 12.242485 13.915510 11.560486 9.477018 43 H 9.722765 11.166661 13.133757 11.533033 9.224044 44 H 6.024562 7.104001 9.055556 8.290713 6.096718 45 H 4.825732 5.525532 7.338732 6.660938 4.587011 46 H 5.803481 6.868657 8.445220 6.372344 4.036971 47 H 5.371167 6.958319 8.858511 7.543631 5.157169 48 H 6.700470 8.105883 9.917544 8.081713 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772483 0.000000 46 H 3.490576 6.393712 6.056790 4.762207 4.403497 47 H 4.891593 6.870748 5.982614 4.904770 4.822387 48 H 3.550469 5.129568 4.542701 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695141486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2856. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1350 736. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000508 0.000000116 2 9 0.000000301 0.000000996 0.000000594 3 9 -0.000000240 0.000000569 0.000000005 4 8 -0.000000089 0.000000034 -0.000000066 5 7 0.000000606 -0.000000008 0.000000397 6 7 0.000000578 -0.000000513 0.000000339 7 7 0.000000732 -0.000000324 0.000000523 8 7 -0.000000185 -0.000000056 -0.000000081 9 7 -0.000000442 -0.000001951 -0.000001046 10 6 0.000000719 -0.000000658 0.000000450 11 6 0.000000720 -0.000000036 0.000000565 12 6 0.000000376 0.000000132 0.000000378 13 6 0.000000034 0.000000334 0.000000142 14 6 -0.000000112 0.000000574 0.000000103 15 6 -0.000000457 0.000000730 -0.000000132 16 6 -0.000000152 0.000000322 0.000000013 17 6 0.000000002 0.000000076 -0.000000039 18 6 -0.000000110 -0.000000184 -0.000000187 19 6 -0.000000334 -0.000001682 -0.000000846 20 6 -0.000000227 -0.000000525 -0.000000391 21 6 -0.000000115 -0.000000766 -0.000000409 22 6 -0.000000247 -0.000001066 -0.000000521 23 6 -0.000000359 -0.000001256 -0.000000771 24 6 -0.000000430 -0.000001076 -0.000000796 25 6 -0.000000382 -0.000000689 -0.000000517 26 6 0.000000052 0.000000552 0.000000232 27 6 -0.000000092 0.000000454 0.000000071 28 6 -0.000000090 0.000000664 0.000000151 29 6 0.000000026 0.000000995 0.000000365 30 6 0.000000154 0.000001104 0.000000514 31 6 0.000000147 0.000000898 0.000000451 32 1 0.000000795 -0.000000911 0.000000347 33 1 0.000000761 0.000000247 0.000000742 34 1 -0.000000127 -0.000000102 -0.000000148 35 1 -0.000000003 0.000000799 0.000000277 36 1 -0.000000064 0.000000034 -0.000000026 37 1 -0.000000002 -0.000000624 -0.000000213 38 1 -0.000000106 -0.000001260 -0.000000525 39 1 -0.000000535 -0.000001214 -0.000000867 40 1 -0.000000425 -0.000000574 -0.000000551 41 1 -0.000000197 0.000000208 -0.000000096 42 1 0.000000015 0.000001160 0.000000414 43 1 0.000000262 0.000001351 0.000000688 44 1 0.000000513 0.000000400 0.000000572 45 1 0.000000399 -0.000000016 0.000000336 46 1 -0.000000581 0.000000514 -0.000000312 47 1 -0.000000577 0.000000900 -0.000000172 48 1 -0.000000471 0.000000935 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000019 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= 8.19D-12 DEPred=-9.40D-12 R=-8.70D-01 Trust test=-8.70D-01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00294 0.00324 0.00408 0.00711 Eigenvalues --- 0.00827 0.00960 0.01101 0.01391 0.01638 Eigenvalues --- 0.01808 0.01920 0.02049 0.02072 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02236 0.02239 Eigenvalues --- 0.02249 0.02262 0.02274 0.02295 0.02424 Eigenvalues --- 0.02486 0.02501 0.03244 0.04640 0.04689 Eigenvalues --- 0.04936 0.05119 0.05485 0.05554 0.05596 Eigenvalues --- 0.05746 0.05973 0.06749 0.06871 0.07368 Eigenvalues --- 0.07436 0.08569 0.08589 0.09823 0.12747 Eigenvalues --- 0.15109 0.15574 0.15779 0.15863 0.15958 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16161 0.16891 0.18396 Eigenvalues --- 0.19009 0.19405 0.20763 0.22009 0.22178 Eigenvalues --- 0.22386 0.22953 0.23246 0.23480 0.23956 Eigenvalues --- 0.24424 0.24678 0.24870 0.24925 0.25013 Eigenvalues --- 0.25087 0.25355 0.25803 0.26199 0.27397 Eigenvalues --- 0.27834 0.29545 0.29789 0.30315 0.31245 Eigenvalues --- 0.32692 0.33561 0.34452 0.34510 0.34530 Eigenvalues --- 0.34664 0.34697 0.34816 0.35339 0.35407 Eigenvalues --- 0.35420 0.35471 0.35490 0.35498 0.35648 Eigenvalues --- 0.35705 0.35964 0.35975 0.36509 0.36820 Eigenvalues --- 0.40256 0.40401 0.41084 0.41922 0.42446 Eigenvalues --- 0.43003 0.44526 0.45511 0.45983 0.46764 Eigenvalues --- 0.46854 0.46961 0.47561 0.47768 0.48111 Eigenvalues --- 0.48498 0.48705 0.49255 0.50998 0.51914 Eigenvalues --- 0.52533 0.54042 0.54430 0.56558 0.59589 Eigenvalues --- 0.63089 0.68241 1.26525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.41174319D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84096780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91257 -0.00000 0.00000 -0.00000 -0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 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2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 -0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 -0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56238 0.00000 0.00000 0.00000 0.00000 -1.56237 D15 2.57520 -0.00000 0.00000 0.00000 0.00000 2.57520 D16 0.53495 -0.00000 0.00000 0.00000 0.00000 0.53496 D17 1.53885 0.00000 0.00000 0.00000 0.00000 1.53885 D18 -0.60676 -0.00000 0.00000 0.00000 0.00000 -0.60676 D19 -2.64701 0.00000 0.00000 0.00000 0.00000 -2.64700 D20 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92598 0.00000 0.00000 0.00000 0.00000 0.92598 D31 3.04230 -0.00000 0.00000 0.00000 0.00000 3.04230 D32 -1.12733 0.00000 0.00000 0.00000 0.00000 -1.12733 D33 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D34 -1.11229 0.00000 0.00000 0.00000 0.00000 -1.11229 D35 1.00126 0.00000 0.00000 0.00000 0.00000 1.00126 D36 -1.14022 -0.00000 0.00000 0.00000 0.00000 -1.14022 D37 0.97610 -0.00000 0.00000 0.00000 0.00000 0.97610 D38 3.08965 0.00000 0.00000 0.00000 0.00000 3.08965 D39 -1.05364 -0.00000 0.00000 0.00000 0.00000 -1.05364 D40 1.07467 0.00000 0.00000 0.00000 0.00000 1.07467 D41 3.13903 -0.00000 0.00000 0.00000 0.00000 3.13903 D42 3.11896 0.00000 0.00000 0.00000 0.00000 3.11896 D43 -1.03592 0.00000 0.00000 0.00000 0.00000 -1.03592 D44 1.02844 -0.00000 0.00000 0.00000 0.00000 1.02844 D45 1.01282 0.00000 0.00000 0.00000 0.00000 1.01282 D46 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D47 -1.07770 -0.00000 0.00000 0.00000 0.00000 -1.07770 D48 -0.01222 0.00000 0.00000 -0.00000 -0.00000 -0.01222 D49 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.11173 -0.00000 0.00000 -0.00000 -0.00000 -2.11173 D53 1.04535 -0.00000 0.00000 -0.00000 -0.00000 1.04535 D54 1.00706 -0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10212 D56 -1.09028 -0.00000 0.00000 0.00000 0.00000 -1.09028 D57 -1.13064 0.00000 0.00000 0.00000 0.00000 -1.13064 D58 0.96442 0.00000 0.00000 0.00000 0.00000 0.96442 D59 3.05521 0.00000 0.00000 0.00000 0.00000 3.05521 D60 3.08671 -0.00000 0.00000 0.00000 0.00000 3.08671 D61 -1.10142 -0.00000 0.00000 0.00000 0.00000 -1.10142 D62 0.98937 -0.00000 0.00000 0.00000 0.00000 0.98937 D63 2.36311 -0.00000 0.00000 -0.00001 -0.00001 2.36311 D64 -0.80577 -0.00000 0.00000 -0.00000 -0.00000 -0.80578 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34314 0.00000 0.00000 -0.00000 -0.00000 1.34313 D67 0.30239 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86650 0.00000 0.00000 -0.00000 -0.00000 -2.86650 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D71 3.10458 0.00000 0.00000 0.00000 0.00000 3.10458 D72 -0.02209 -0.00000 0.00000 -0.00000 -0.00000 -0.02209 D73 2.87557 -0.00000 0.00000 -0.00000 -0.00000 2.87556 D74 -0.26717 -0.00000 0.00000 -0.00000 -0.00000 -0.26717 D75 -0.28171 -0.00000 0.00000 -0.00000 -0.00000 -0.28171 D76 2.85874 -0.00000 0.00000 -0.00000 -0.00000 2.85874 D77 3.13060 0.00000 0.00000 -0.00000 -0.00000 3.13060 D78 -0.02932 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D79 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D80 3.11341 -0.00000 0.00000 -0.00000 -0.00000 3.11341 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D83 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.340908D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385681 9.362134 -0.037214 4 8 0 1.081145 8.426676 4.478196 5 7 0 1.112110 11.203155 5.091037 6 7 0 2.121026 10.930788 5.943336 7 7 0 2.693656 12.620106 4.554216 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765175 4.212901 11.971177 10 6 0 3.042573 11.805255 5.581958 11 6 0 1.470604 12.207283 4.271783 12 6 0 -0.110445 10.433800 5.115697 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342373 4.378585 15 6 0 -1.365406 7.118358 3.455841 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980335 4.693048 11.260707 20 6 0 0.123024 6.437689 8.679482 21 6 0 -0.115279 6.360986 10.059324 22 6 0 0.815511 5.787426 10.908886 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268788 5.360776 9.012037 25 6 0 1.328242 5.933693 8.171150 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977405 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334488 10.506837 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999153 11.859988 6.084380 33 1 0 0.817727 12.603253 3.506357 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141969 36 1 0 -2.733925 7.069901 8.956929 37 1 0 -1.029159 6.767841 10.479558 38 1 0 0.623838 5.735027 11.975151 39 1 0 3.197265 4.970165 8.609484 40 1 0 1.519177 5.987844 7.105235 41 1 0 1.957978 8.676793 2.422372 42 1 0 0.457843 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941239 11.084631 4.838257 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484087 6.498933 3.637844 47 1 0 -2.259485 6.516003 3.635500 48 1 0 -1.365073 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880609 5.595561 2.843478 0.000000 6 N 5.929241 5.180975 6.188513 3.081974 1.348521 7 N 7.626367 5.322556 5.638303 4.493420 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683793 13.138457 9.005813 10.160646 10 C 7.209982 5.840107 6.162422 4.059592 2.080916 11 C 6.591069 4.015301 5.244015 3.806215 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712599 3.806517 5.595231 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713113 6.333102 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239158 7.971784 9.161691 20 C 3.979761 7.629690 9.468515 4.746037 6.046891 21 C 4.695408 8.721517 10.825977 6.070214 7.045350 22 C 6.069392 9.946152 11.621578 6.956290 7.953959 23 C 6.759370 10.210736 11.200748 6.758590 7.995044 24 C 6.292597 9.301526 9.895123 5.600531 7.130606 25 C 4.977808 7.982473 8.958215 4.462502 6.107457 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795735 4.706056 31 C 5.601523 1.352775 4.066060 3.684372 3.676235 32 H 7.996724 6.915244 6.805621 4.783537 3.123007 33 H 6.773480 3.408121 5.051755 4.296238 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419285 8.733928 11.357552 6.574303 7.300219 38 H 6.766168 10.809398 12.671105 7.978624 8.805104 39 H 7.118208 9.740345 9.732083 5.787311 7.455032 40 H 4.921867 7.361158 7.946775 3.611247 5.605548 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147543 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648920 5.471704 2.621515 5.175840 47 H 3.462406 4.386882 6.570149 3.939622 5.954464 48 H 4.608777 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174317 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949277 0.000000 11 C 2.201495 1.321381 5.661947 11.333837 2.085491 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924712 3.169295 10.357388 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026525 8.034775 2.305407 7.756076 7.342365 18 C 5.239040 7.363632 1.377528 6.858528 6.544697 19 C 8.241495 10.387369 6.482331 1.162447 9.101404 20 C 5.627294 7.864365 2.461130 5.389824 6.850487 21 C 6.544120 8.796188 3.730669 4.829841 7.723918 22 C 7.267409 9.518129 4.875010 3.508292 8.339679 23 C 7.187713 9.398176 5.085758 2.591224 8.166572 24 C 6.361116 8.529393 4.248289 3.509031 7.341355 25 C 5.528346 7.723644 2.867697 4.831147 6.642144 26 C 4.020013 4.364045 4.422004 11.336533 4.649142 27 C 4.392760 4.472596 5.178354 11.502848 4.771717 28 C 5.477250 5.047315 6.527625 12.816207 5.617896 29 C 6.168887 5.503007 7.202513 13.906876 6.291057 30 C 5.910137 5.410793 6.683837 13.779427 6.198057 31 C 4.904451 4.860914 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354099 9.653345 1.081882 33 H 3.230263 2.148814 6.155133 12.277566 3.145609 34 H 3.250704 5.033368 1.907764 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924532 3.349373 7.712745 8.196458 37 H 6.916004 9.122392 4.071968 5.633674 8.120408 38 H 8.100636 10.332412 5.833654 3.490685 9.141710 39 H 6.617829 8.672970 4.888209 3.492413 7.477185 40 H 5.113211 7.202360 2.520608 5.645557 6.203497 41 H 4.183810 4.542653 4.921152 10.694483 4.576746 42 H 7.116268 6.228513 8.275874 14.908418 7.115909 43 H 6.706918 6.081058 7.445289 14.692669 6.967116 44 H 3.259193 3.956112 4.080552 10.965836 4.116205 45 H 2.519574 4.185867 2.760087 9.209524 3.748492 46 H 5.634115 6.957481 2.985755 9.629465 6.661379 47 H 6.633650 7.914399 3.468600 10.539654 7.738004 48 H 6.077369 6.932106 4.175957 11.318649 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206672 4.782645 4.811808 3.912256 4.669380 18 C 6.668399 4.379648 4.264189 3.667535 4.343078 19 C 10.372467 8.959369 8.919460 8.913838 9.256539 20 C 7.384578 5.359474 5.276393 4.929842 5.474044 21 C 8.377938 6.405255 6.523188 6.142308 6.763314 22 C 9.257151 7.483797 7.588847 7.339878 7.878811 23 C 9.254694 7.671060 7.620574 7.537463 7.927700 24 C 8.365511 6.824792 6.588379 6.593489 6.867879 25 C 7.388048 5.626417 5.333150 5.231904 5.558174 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856223 3.584165 4.860732 5.903617 34 H 4.393256 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740515 5.871099 4.948550 5.668964 37 H 8.623968 6.561577 6.817049 6.309177 7.040492 38 H 10.096979 8.346840 8.551726 8.271205 8.857163 39 H 8.612368 7.280027 6.928652 7.069274 7.210599 40 H 6.834635 5.136191 4.614386 4.607191 4.787166 41 H 4.015248 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025830 2.501382 3.715933 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766107 7.943260 7.057145 8.899291 7.152639 33 H 5.721521 7.617185 7.213852 11.286193 8.078243 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881580 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133823 5.001935 9.873142 6.122232 45 H 2.553699 3.920517 3.531724 8.119371 4.475498 46 H 2.763881 4.792074 4.182826 8.565715 5.078429 47 H 2.689416 4.480477 4.393013 9.429881 5.578910 48 H 3.434330 5.703756 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022838 7.913549 6.703409 27 C 8.694170 9.600956 9.353260 8.130392 7.046310 28 C 10.076938 10.983906 10.711872 9.467208 8.407678 29 C 10.839554 11.846170 11.700408 10.510425 9.369553 30 C 10.323208 11.429813 11.446943 10.351628 9.121691 31 C 8.969761 10.100242 10.178811 9.135874 7.874102 32 H 7.935223 8.383761 8.106407 7.335196 6.827104 33 H 9.098230 10.062452 10.118090 9.212577 8.154995 34 H 5.102212 5.996362 5.841028 4.723048 3.529160 35 H 6.800777 8.069990 8.397526 7.540879 6.166312 36 H 2.928335 4.248926 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658447 7.383513 6.400751 42 H 11.916870 12.912448 12.737794 11.527247 10.408355 43 H 11.054534 12.213341 12.313456 11.264017 10.001448 44 H 7.089046 8.246156 8.555590 7.777354 6.541473 45 H 5.419134 6.517999 6.812555 6.091503 4.901707 46 H 6.433541 7.420462 7.299721 6.144564 4.914762 47 H 6.774007 7.930232 8.086160 7.123690 5.812313 48 H 7.826133 8.928376 8.927831 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421552 7.185102 7.198471 33 H 3.146064 3.667069 4.075650 4.067790 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335664 9.140609 10.510372 11.159341 10.518547 38 H 10.050175 10.625912 12.011059 12.843932 12.381469 39 H 8.135198 8.166974 9.449455 10.585165 10.568407 40 H 5.882154 6.108466 7.447401 8.458370 8.302531 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021873 4.968831 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748188 8.540547 5.215073 5.204980 37 H 9.141723 8.398302 9.278392 5.632253 6.814792 38 H 11.035856 9.143800 10.905531 7.020991 8.938992 39 H 9.430103 7.381656 9.485154 5.010802 8.078686 40 H 7.114323 6.455579 7.563570 2.741051 5.624204 41 H 3.368866 5.263975 4.229927 3.170420 4.520192 42 H 3.389600 7.965407 4.834777 6.929700 6.060201 43 H 2.135722 7.988061 4.097727 6.552745 4.572315 44 H 2.805731 5.153782 2.678457 3.641382 2.557889 45 H 4.104094 4.598001 3.787163 2.554562 3.024519 46 H 4.246286 7.404451 6.242975 2.640671 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512545 48 H 3.062972 7.870789 5.724484 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305616 0.000000 38 H 4.708092 2.456807 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802576 10.084121 7.318147 5.417767 42 H 11.087428 12.242481 13.915507 11.560491 9.477024 43 H 9.722763 11.166656 13.133754 11.533038 9.224048 44 H 6.024552 7.103991 9.055550 8.290722 6.096727 45 H 4.825724 5.525522 7.338726 6.660947 4.587021 46 H 5.803485 6.868658 8.445219 6.372338 4.036964 47 H 5.371173 6.958323 8.858513 7.543623 5.157161 48 H 6.700474 8.105884 9.917544 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056792 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822386 48 H 3.550469 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694791510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1108 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2435 619. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000482 0.000000108 2 9 0.000000322 0.000000991 0.000000595 3 9 -0.000000239 0.000000562 0.000000002 4 8 -0.000000083 0.000000014 -0.000000065 5 7 0.000000534 0.000000041 0.000000327 6 7 0.000000635 -0.000000521 0.000000437 7 7 0.000000675 -0.000000340 0.000000454 8 7 -0.000000105 -0.000000040 -0.000000064 9 7 -0.000000375 -0.000001990 -0.000000989 10 6 0.000000728 -0.000000666 0.000000453 11 6 0.000000793 -0.000000010 0.000000569 12 6 0.000000324 0.000000103 0.000000365 13 6 0.000000059 0.000000338 0.000000160 14 6 -0.000000125 0.000000525 0.000000108 15 6 -0.000000459 0.000000756 -0.000000137 16 6 -0.000000282 0.000000441 -0.000000048 17 6 -0.000000009 0.000000060 -0.000000056 18 6 -0.000000093 -0.000000211 -0.000000087 19 6 -0.000000522 -0.000001562 -0.000001014 20 6 -0.000000234 -0.000000531 -0.000000427 21 6 -0.000000104 -0.000000752 -0.000000430 22 6 -0.000000209 -0.000001114 -0.000000517 23 6 -0.000000282 -0.000001301 -0.000000711 24 6 -0.000000406 -0.000001062 -0.000000734 25 6 -0.000000416 -0.000000692 -0.000000494 26 6 0.000000064 0.000000542 0.000000215 27 6 -0.000000101 0.000000458 0.000000072 28 6 -0.000000100 0.000000673 0.000000148 29 6 0.000000043 0.000000981 0.000000362 30 6 0.000000148 0.000001110 0.000000524 31 6 0.000000126 0.000000895 0.000000460 32 1 0.000000787 -0.000000914 0.000000344 33 1 0.000000785 0.000000226 0.000000769 34 1 -0.000000127 -0.000000103 -0.000000141 35 1 0.000000009 0.000000796 0.000000278 36 1 -0.000000080 0.000000014 -0.000000034 37 1 -0.000000007 -0.000000649 -0.000000212 38 1 -0.000000120 -0.000001275 -0.000000543 39 1 -0.000000540 -0.000001186 -0.000000862 40 1 -0.000000408 -0.000000556 -0.000000554 41 1 -0.000000208 0.000000208 -0.000000094 42 1 0.000000013 0.000001161 0.000000410 43 1 0.000000261 0.000001356 0.000000685 44 1 0.000000515 0.000000397 0.000000591 45 1 0.000000408 0.000000004 0.000000337 46 1 -0.000000574 0.000000513 -0.000000311 47 1 -0.000000571 0.000000901 -0.000000175 48 1 -0.000000470 0.000000929 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000569 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 0.000000034 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 Trust test= 0.00D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00300 0.00324 0.00410 0.00715 Eigenvalues --- 0.00833 0.00955 0.01095 0.01393 0.01638 Eigenvalues --- 0.01808 0.01920 0.02048 0.02071 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02273 0.02296 0.02421 Eigenvalues --- 0.02486 0.02501 0.03240 0.04641 0.04690 Eigenvalues --- 0.04901 0.05119 0.05484 0.05555 0.05596 Eigenvalues --- 0.05727 0.05969 0.06749 0.06869 0.07363 Eigenvalues --- 0.07439 0.08561 0.08588 0.09819 0.12753 Eigenvalues --- 0.15140 0.15572 0.15768 0.15860 0.15957 Eigenvalues --- 0.15990 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16076 0.16163 0.16902 0.18345 Eigenvalues --- 0.19005 0.19416 0.20777 0.21999 0.22102 Eigenvalues --- 0.22357 0.22951 0.23247 0.23474 0.23961 Eigenvalues --- 0.24403 0.24678 0.24873 0.24927 0.25016 Eigenvalues --- 0.25088 0.25353 0.25804 0.26186 0.27411 Eigenvalues --- 0.27849 0.29548 0.29797 0.30321 0.31248 Eigenvalues --- 0.32704 0.33561 0.34451 0.34510 0.34531 Eigenvalues --- 0.34662 0.34697 0.34815 0.35338 0.35408 Eigenvalues --- 0.35420 0.35472 0.35490 0.35498 0.35652 Eigenvalues --- 0.35712 0.35962 0.35973 0.36511 0.36837 Eigenvalues --- 0.40240 0.40390 0.41061 0.41924 0.42445 Eigenvalues --- 0.43008 0.44518 0.45508 0.45997 0.46761 Eigenvalues --- 0.46851 0.46962 0.47565 0.47775 0.48109 Eigenvalues --- 0.48496 0.48731 0.49227 0.50957 0.51894 Eigenvalues --- 0.52561 0.54041 0.54443 0.56573 0.59597 Eigenvalues --- 0.63063 0.68262 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.02942999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82585835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 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D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 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 0.000019 0.000004 NO Predicted change in Energy=-7.063680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976211 6.694763 2 9 0 -1.996081 10.814599 2.800346 3 9 0 2.385670 9.362122 -0.037219 4 8 0 1.081144 8.426677 4.478196 5 7 0 1.112118 11.203153 5.091036 6 7 0 2.121029 10.930788 5.943342 7 7 0 2.693676 12.620088 4.554207 8 7 0 -0.489478 7.380937 6.490353 9 7 0 3.765179 4.212912 11.971179 10 6 0 3.042582 11.805246 5.581959 11 6 0 1.470622 12.207270 4.271773 12 6 0 -0.110441 10.433804 5.115697 13 6 0 -0.055378 9.193668 4.183586 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365413 7.118364 3.455844 16 6 0 -1.475688 7.893888 5.808074 17 6 0 -2.183920 7.277327 8.050171 18 6 0 -0.864560 7.032007 7.769080 19 6 0 2.980338 4.693057 11.260709 20 6 0 0.123023 6.437690 8.679483 21 6 0 -0.115295 6.360955 10.059321 22 6 0 0.815496 5.787398 10.908884 23 6 0 2.015229 5.282805 10.387688 24 6 0 2.268804 5.360812 9.012043 25 6 0 1.328256 5.933727 8.171156 26 6 0 0.068227 9.646936 2.734247 27 6 0 1.184631 9.290383 1.977403 28 6 0 1.298765 9.721226 0.664967 29 6 0 0.334482 10.506834 0.054046 30 6 0 -0.784007 10.869555 0.796807 31 6 0 -0.896213 10.438670 2.108271 32 1 0 3.999160 11.859978 6.084385 33 1 0 0.817751 12.603236 3.506340 34 1 0 0.899805 7.981507 5.328988 35 1 0 -2.211590 8.976514 4.141974 36 1 0 -2.733931 7.069887 8.956924 37 1 0 -1.029189 6.767783 10.479552 38 1 0 0.623811 5.734974 11.975145 39 1 0 3.197294 4.970228 8.609494 40 1 0 1.519204 5.987900 7.105245 41 1 0 1.957971 8.676786 2.422368 42 1 0 0.457836 10.824860 -0.975038 43 1 0 -1.571151 11.482244 0.371400 44 1 0 -0.941233 11.084638 4.838258 45 1 0 -0.252081 10.109413 6.148107 46 1 0 -0.484095 6.498937 3.637844 47 1 0 -2.259492 6.516011 3.635504 48 1 0 -1.365082 7.426624 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440891 3.880610 5.595563 2.843475 0.000000 6 N 5.929249 5.180976 6.188526 3.081977 1.348521 7 N 7.626380 5.322559 5.638298 4.493410 2.190254 8 N 2.553722 5.260802 7.402754 2.758478 4.374075 9 N 9.342942 12.683792 13.138457 9.005812 10.160638 10 C 7.209991 5.840110 6.162431 4.059589 2.080916 11 C 6.591084 4.015303 5.244005 3.806204 1.344607 12 C 4.083924 3.010231 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845406 3.002772 5.874929 2.437359 3.842790 15 C 3.712592 3.806517 5.595227 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930841 4.261704 17 C 1.713113 6.333107 9.520158 4.973997 5.918822 18 C 2.540692 6.346390 8.771075 4.069495 5.336445 19 C 8.183347 11.567877 12.239158 7.971784 9.161685 20 C 3.979761 7.629691 9.468515 4.746038 6.046892 21 C 4.695407 8.721527 10.825985 6.070225 7.045373 22 C 6.069392 9.946160 11.621586 6.956299 7.953976 23 C 6.759370 10.210736 11.200748 6.758590 7.995040 24 C 6.292598 9.301517 9.895115 5.600521 7.130580 25 C 4.977810 7.982464 8.958205 4.462490 6.107430 26 C 5.260607 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621794 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834919 3.615025 2.350759 4.945469 5.144010 30 C 6.921817 2.342287 3.607605 4.795735 4.706058 31 C 5.601527 1.352775 4.066060 3.684372 3.676236 32 H 7.996732 6.915248 6.805636 4.783536 3.123007 33 H 6.773497 3.408123 5.051733 4.296223 2.134982 34 H 4.098493 4.775625 5.736730 0.977193 3.237391 35 H 2.843255 2.285818 6.224882 3.355214 4.111651 36 H 2.447841 7.243670 10.599966 6.037771 6.842593 37 H 4.419284 8.733946 11.357568 6.574322 7.300261 38 H 6.766167 10.809411 12.671118 7.978637 8.805134 39 H 7.118210 9.740330 9.732067 5.787292 7.454989 40 H 4.921870 7.361141 7.946756 3.611220 5.605499 41 H 6.555467 4.510836 2.588858 2.248957 3.770913 42 H 8.868625 4.502815 2.595313 5.989788 6.112974 43 H 7.363314 2.554622 4.507585 5.765148 5.436247 44 H 4.147558 2.310565 6.148628 3.359228 2.072243 45 H 3.493736 3.840094 6.765681 2.719870 2.043210 46 H 4.204655 4.648919 5.471697 2.621515 5.175839 47 H 3.462395 4.386883 6.570144 3.939622 5.954463 48 H 4.608770 3.468556 4.877585 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428828 0.000000 9 N 9.174307 11.262335 7.627447 0.000000 10 C 1.320809 1.357195 5.733685 9.949262 0.000000 11 C 2.201495 1.321381 5.661942 11.333826 2.085491 12 C 2.431347 3.599747 3.369473 10.035814 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286391 14 C 4.606001 5.890921 2.475703 10.044542 5.723481 15 C 5.733890 6.924706 3.169298 10.357392 6.776256 16 C 4.709292 6.425943 1.304314 8.888203 5.980353 17 C 6.026532 8.034786 2.305407 7.756077 7.342373 18 C 5.239041 7.363634 1.377528 6.858529 6.544698 19 C 8.241486 10.387356 6.482331 1.162447 9.101390 20 C 5.627292 7.864362 2.461130 5.389824 6.850484 21 C 6.544142 8.796211 3.730672 4.829841 7.723940 22 C 7.267426 9.518147 4.875011 3.508292 8.339696 23 C 7.187706 9.398166 5.085758 2.591224 8.166561 24 C 6.361084 8.529355 4.248287 3.509031 7.341317 25 C 5.528314 7.723607 2.867694 4.831147 6.642107 26 C 4.020019 4.364042 4.422004 11.336533 4.649145 27 C 4.392771 4.472591 5.178353 11.502848 4.771723 28 C 5.477261 5.047312 6.527625 12.816207 5.617904 29 C 6.168897 5.503007 7.202512 13.906876 6.291065 30 C 5.910144 5.410795 6.683837 13.779427 6.198063 31 C 4.904456 4.860914 5.358899 12.560477 5.426615 32 H 2.100159 2.150233 6.354093 9.653326 1.081882 33 H 3.230263 2.148814 6.155128 12.277556 3.145609 34 H 3.250704 5.033358 1.907763 8.156677 4.390498 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896294 8.924548 3.349373 7.712747 8.196470 37 H 6.916045 9.122440 4.071972 5.633673 8.120454 38 H 8.100666 10.332446 5.833656 3.490685 9.141743 39 H 6.617778 8.672908 4.888206 3.492413 7.477123 40 H 5.113154 7.202297 2.520604 5.645557 6.203433 41 H 4.183822 4.542645 4.921151 10.694483 4.576751 42 H 7.116278 6.228513 8.275873 14.908418 7.115918 43 H 6.706924 6.081061 7.445288 14.692668 6.967122 44 H 3.259191 3.956116 4.080552 10.965833 4.116206 45 H 2.519571 4.185867 2.760086 9.209521 3.748490 46 H 5.634118 6.957473 2.985759 9.629471 6.661377 47 H 6.633652 7.914395 3.468603 10.539659 7.738003 48 H 6.077373 6.932101 4.175960 11.318654 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519062 1.503228 2.479230 17 C 7.206685 4.782656 4.811812 3.912256 4.669375 18 C 6.668402 4.379653 4.264191 3.667535 4.343077 19 C 10.372457 8.959367 8.919459 8.913839 9.256543 20 C 7.384577 5.359477 5.276394 4.929843 5.474045 21 C 8.377962 6.405274 6.523199 6.142311 6.763311 22 C 9.257169 7.483813 7.588855 7.339880 7.878809 23 C 9.254687 7.671060 7.620575 7.537463 7.927703 24 C 8.365479 6.824776 6.588369 6.593488 6.867887 25 C 7.388017 5.626399 5.333139 5.231902 5.558182 26 C 3.299395 2.514436 1.523585 2.534722 2.994945 27 C 3.722116 3.582389 2.532631 3.619744 3.661444 28 C 4.383947 4.722565 3.806927 4.766820 4.654216 29 C 4.687378 5.081693 4.350803 5.121834 5.093485 30 C 4.352955 4.392765 3.848346 4.420318 4.634646 31 C 3.662048 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211672 6.627659 7.626976 33 H 1.081165 2.856223 3.584156 4.860727 5.903607 34 H 4.393246 2.660799 1.921889 2.471306 3.063477 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125368 5.740528 5.871103 4.948549 5.668957 37 H 8.624013 6.561612 6.817068 6.309183 7.040485 38 H 10.097011 8.346864 8.551740 8.271209 8.857159 39 H 8.612317 7.279999 6.928635 7.069271 7.210609 40 H 6.834580 5.136156 4.614363 4.607187 4.787179 41 H 4.015236 3.823540 2.724450 3.859961 3.813349 42 H 5.519585 6.129676 5.434664 6.172693 6.057645 43 H 4.999095 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188402 2.810802 4.221649 45 H 3.299900 1.091403 2.176379 2.732218 4.175423 46 H 6.066947 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403251 3.772267 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240694 5.749564 10.282113 6.756337 27 C 4.868422 7.230355 6.545455 10.513789 7.360893 28 C 6.122769 8.523084 7.898120 11.848203 8.740505 29 C 6.573662 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088493 31 C 4.527719 6.852623 6.606899 11.480716 7.760638 32 H 6.766106 7.943266 7.057144 8.899274 7.152634 33 H 5.721522 7.617200 7.213857 11.286185 8.078244 34 H 2.424906 4.172537 3.157307 7.094212 3.769957 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737688 2.728292 4.581593 2.162592 38 H 6.863058 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632049 2.674479 3.407269 40 H 3.779526 4.033439 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748415 6.894351 42 H 7.638044 10.050784 9.622582 13.916736 10.609860 43 H 6.514816 8.776123 8.661960 13.615659 9.866204 44 H 3.377436 5.133836 5.001942 9.873141 6.122236 45 H 2.553701 3.920531 3.531730 8.119369 4.475502 46 H 2.763881 4.792069 4.182825 8.565720 5.078431 47 H 2.689415 4.480468 4.393010 9.429885 5.578910 48 H 3.434330 5.703751 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022838 7.913540 6.703399 27 C 8.694180 9.600964 9.353260 8.130383 7.046300 28 C 10.076947 10.983914 10.711872 9.467199 8.407668 29 C 10.839563 11.846178 11.700408 10.510416 9.369544 30 C 10.323218 11.429822 11.446943 10.351619 9.121682 31 C 8.969771 10.100250 10.178811 9.135866 7.874093 32 H 7.935244 8.383778 8.106393 7.335153 6.827063 33 H 9.098253 10.062470 10.118084 9.212548 8.154967 34 H 5.102222 5.996370 5.841029 4.723039 3.529149 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037409 8.658448 7.383503 6.400740 42 H 11.916879 12.912457 12.737794 11.527238 10.408347 43 H 11.054544 12.213350 12.313456 11.264009 10.001439 44 H 7.089066 8.246171 8.555590 7.777339 6.541458 45 H 5.419156 6.518016 6.812554 6.091487 4.901689 46 H 6.433539 7.420461 7.299725 6.144574 4.914773 47 H 6.773998 7.930225 8.086162 7.123701 5.812325 48 H 7.826131 8.928375 8.927834 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619005 5.602829 6.421564 7.185113 7.198480 33 H 3.146049 3.667048 4.075629 4.067774 3.593445 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996675 5.053268 4.100212 36 H 7.294860 8.306591 9.594206 10.024420 9.210168 37 H 8.335682 9.140627 10.510389 11.159358 10.518565 38 H 10.050189 10.625925 12.011073 12.843946 12.381483 39 H 8.135181 8.166957 9.449439 10.585149 10.568392 40 H 5.882133 6.108445 7.447381 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321361 3.651559 4.732835 5.438466 5.221469 47 H 4.004152 4.723180 5.635485 5.956695 5.402649 48 H 2.662882 3.187412 3.923980 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464849 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431292 5.021869 4.968819 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850474 8.748198 8.540566 5.215075 5.204980 37 H 9.141742 8.398347 9.278437 5.632269 6.814798 38 H 11.035869 9.143834 10.905563 7.021003 8.938996 39 H 9.430088 7.381586 9.485105 5.010786 8.078681 40 H 7.114305 6.455512 7.563519 2.741024 5.624199 41 H 3.368866 5.263984 4.229906 3.170420 4.520190 42 H 3.389600 7.965420 4.834761 6.929700 6.060200 43 H 2.135722 7.988069 4.097722 6.552744 4.572316 44 H 2.805731 5.153782 2.678464 3.641382 2.557891 45 H 4.104094 4.597999 3.787166 2.554562 3.024517 46 H 4.246284 7.404451 6.242961 2.640673 3.062152 47 H 4.424729 8.586369 6.822055 3.872560 2.512545 48 H 3.062970 7.870792 5.724472 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203444 8.802592 10.084135 7.318130 5.417745 42 H 11.087429 12.242498 13.915521 11.560476 9.477007 43 H 9.722766 11.166674 13.133768 11.533023 9.224032 44 H 6.024567 7.104026 9.055574 8.290696 6.096697 45 H 4.825739 5.525560 7.338752 6.660919 4.586985 46 H 5.803478 6.868652 8.445216 6.372352 4.036983 47 H 5.371162 6.958306 8.858502 7.543642 5.157184 48 H 6.700467 8.105880 9.917542 8.081718 5.697196 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528543 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490572 6.393710 6.056789 4.762207 4.403497 47 H 4.891590 6.870746 5.982614 4.904771 4.822387 48 H 3.550466 5.129566 4.542701 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695417402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2644 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000475 0.000000234 2 9 0.000000267 0.000001003 0.000000596 3 9 -0.000000223 0.000000572 -0.000000010 4 8 -0.000000088 0.000000017 -0.000000159 5 7 0.000000466 -0.000000374 0.000000569 6 7 0.000000485 -0.000000327 0.000000161 7 7 0.000001098 -0.000000344 0.000000715 8 7 -0.000000280 0.000000073 -0.000000354 9 7 -0.000000584 -0.000001861 -0.000001177 10 6 0.000000693 -0.000000579 0.000000299 11 6 0.000000675 -0.000000061 0.000000749 12 6 0.000000510 0.000000174 0.000000385 13 6 0.000000059 0.000000392 0.000000153 14 6 -0.000000119 0.000000578 0.000000077 15 6 -0.000000448 0.000000710 -0.000000120 16 6 0.000000168 0.000000166 0.000000150 17 6 -0.000000235 0.000000120 0.000000007 18 6 -0.000000270 -0.000000091 -0.000000353 19 6 -0.000000237 -0.000001751 -0.000000763 20 6 -0.000000166 -0.000000571 -0.000000279 21 6 -0.000000152 -0.000000761 -0.000000230 22 6 -0.000000065 -0.000001139 -0.000000597 23 6 -0.000000421 -0.000001230 -0.000000708 24 6 -0.000000452 -0.000001092 -0.000000659 25 6 -0.000000231 -0.000000762 -0.000000642 26 6 0.000000005 0.000000565 0.000000249 27 6 -0.000000086 0.000000449 0.000000083 28 6 -0.000000121 0.000000677 0.000000145 29 6 -0.000000000 0.000001016 0.000000368 30 6 0.000000186 0.000001083 0.000000503 31 6 0.000000201 0.000000891 0.000000417 32 1 0.000000736 -0.000000903 0.000000311 33 1 0.000000648 0.000000317 0.000000605 34 1 -0.000000151 -0.000000112 -0.000000074 35 1 -0.000000016 0.000000809 0.000000271 36 1 -0.000000008 0.000000033 -0.000000046 37 1 -0.000000008 -0.000000597 -0.000000233 38 1 -0.000000109 -0.000001249 -0.000000540 39 1 -0.000000535 -0.000001219 -0.000000876 40 1 -0.000000462 -0.000000563 -0.000000569 41 1 -0.000000176 0.000000202 -0.000000088 42 1 0.000000020 0.000001151 0.000000427 43 1 0.000000259 0.000001347 0.000000695 44 1 0.000000512 0.000000400 0.000000529 45 1 0.000000387 0.000000008 0.000000337 46 1 -0.000000590 0.000000523 -0.000000314 47 1 -0.000000587 0.000000893 -0.000000175 48 1 -0.000000470 0.000000940 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001861 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000050 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= -4.55D-11 DEPred=-7.06D-12 R= 6.44D+00 Trust test= 6.44D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00295 0.00325 0.00408 0.00710 Eigenvalues --- 0.00826 0.00960 0.01100 0.01392 0.01638 Eigenvalues --- 0.01808 0.01920 0.02049 0.02073 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02200 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02249 0.02262 0.02274 0.02296 0.02424 Eigenvalues --- 0.02486 0.02502 0.03244 0.04640 0.04690 Eigenvalues --- 0.04939 0.05122 0.05485 0.05554 0.05596 Eigenvalues --- 0.05756 0.05973 0.06749 0.06869 0.07370 Eigenvalues --- 0.07436 0.08570 0.08590 0.09826 0.12750 Eigenvalues --- 0.15119 0.15575 0.15780 0.15858 0.15957 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16163 0.16889 0.18405 Eigenvalues --- 0.19014 0.19401 0.20789 0.22010 0.22182 Eigenvalues --- 0.22392 0.22952 0.23237 0.23473 0.23958 Eigenvalues --- 0.24433 0.24677 0.24867 0.24925 0.25017 Eigenvalues --- 0.25090 0.25364 0.25803 0.26193 0.27391 Eigenvalues --- 0.27834 0.29546 0.29788 0.30315 0.31249 Eigenvalues --- 0.32669 0.33568 0.34449 0.34509 0.34527 Eigenvalues --- 0.34647 0.34694 0.34817 0.35339 0.35406 Eigenvalues --- 0.35419 0.35470 0.35489 0.35498 0.35644 Eigenvalues --- 0.35701 0.35967 0.35989 0.36507 0.36826 Eigenvalues --- 0.40256 0.40384 0.41084 0.41919 0.42451 Eigenvalues --- 0.42997 0.44530 0.45514 0.45974 0.46758 Eigenvalues --- 0.46843 0.46961 0.47561 0.47762 0.48110 Eigenvalues --- 0.48495 0.48721 0.49265 0.50981 0.51886 Eigenvalues --- 0.52536 0.54041 0.54423 0.56564 0.59583 Eigenvalues --- 0.63145 0.68263 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.01396757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83414607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -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 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.244090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976217 6.694763 2 9 0 -1.996083 10.814591 2.800341 3 9 0 2.385682 9.362134 -0.037213 4 8 0 1.081145 8.426676 4.478196 5 7 0 1.112110 11.203154 5.091039 6 7 0 2.121025 10.930786 5.943338 7 7 0 2.693657 12.620104 4.554220 8 7 0 -0.489478 7.380929 6.490348 9 7 0 3.765177 4.212903 11.971176 10 6 0 3.042572 11.805253 5.581962 11 6 0 1.470605 12.207282 4.271786 12 6 0 -0.110446 10.433800 5.115697 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352718 8.342372 4.378584 15 6 0 -1.365406 7.118358 3.455841 16 6 0 -1.475687 7.893882 5.808070 17 6 0 -2.183916 7.277336 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980337 4.693050 11.260706 20 6 0 0.123025 6.437690 8.679481 21 6 0 -0.115277 6.360988 10.059324 22 6 0 0.815513 5.787429 10.908886 23 6 0 2.015228 5.282800 10.387686 24 6 0 2.268788 5.360775 9.012036 25 6 0 1.328241 5.933692 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506837 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108269 32 1 0 3.999151 11.859985 6.084386 33 1 0 0.817729 12.603253 3.506359 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211590 8.976506 4.141968 36 1 0 -2.733924 7.069901 8.956929 37 1 0 -1.029157 6.767845 10.479558 38 1 0 0.623841 5.735031 11.975151 39 1 0 3.197264 4.970163 8.609483 40 1 0 1.519176 5.987841 7.105234 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941239 11.084632 4.838256 45 1 0 -0.252088 10.109408 6.148106 46 1 0 -0.484088 6.498932 3.637843 47 1 0 -2.259486 6.516003 3.635499 48 1 0 -1.365074 7.426617 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880611 5.595561 2.843478 0.000000 6 N 5.929239 5.180976 6.188514 3.081973 1.348521 7 N 7.626367 5.322559 5.638304 4.493419 2.190255 8 N 2.553723 5.260803 7.402755 2.758478 4.374077 9 N 9.342941 12.683793 13.138455 9.005812 10.160643 10 C 7.209980 5.840109 6.162424 4.059591 2.080916 11 C 6.591069 4.015304 5.244016 3.806215 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806517 5.595232 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771074 4.069492 5.336439 19 C 8.183347 11.567878 12.239156 7.971784 9.161688 20 C 3.979761 7.629690 9.468514 4.746036 6.046888 21 C 4.695408 8.721516 10.825975 6.070213 7.045347 22 C 6.069393 9.946152 11.621577 6.956289 7.953955 23 C 6.759370 10.210736 11.200747 6.758590 7.995041 24 C 6.292597 9.301526 9.895123 5.600531 7.130604 25 C 4.977808 7.982473 8.958214 4.462502 6.107456 26 C 5.260604 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834919 3.615025 2.350759 4.945468 5.144009 30 C 6.921815 2.342287 3.607605 4.795734 4.706057 31 C 5.601524 1.352775 4.066060 3.684372 3.676236 32 H 7.996722 6.915246 6.805624 4.783537 3.123007 33 H 6.773481 3.408124 5.051755 4.296237 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037767 6.842577 37 H 4.419286 8.733927 11.357550 6.574302 7.300214 38 H 6.766169 10.809397 12.671103 7.978622 8.805099 39 H 7.118208 9.740346 9.732083 5.787312 7.455032 40 H 4.921867 7.361159 7.946776 3.611248 5.605548 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363312 2.554621 4.507585 5.765148 5.436247 44 H 4.147545 2.310566 6.148626 3.359227 2.072243 45 H 3.493722 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648919 5.471704 2.621515 5.175840 47 H 3.462407 4.386882 6.570149 3.939622 5.954464 48 H 4.608777 3.468557 4.877590 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428833 0.000000 9 N 9.174313 11.262345 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949271 0.000000 11 C 2.201494 1.321381 5.661946 11.333833 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408520 2.965740 10.002560 4.286391 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924713 3.169295 10.357388 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026521 8.034773 2.305407 7.756076 7.342362 18 C 5.239037 7.363629 1.377528 6.858528 6.544694 19 C 8.241491 10.387364 6.482331 1.162447 9.101398 20 C 5.627290 7.864361 2.461130 5.389824 6.850483 21 C 6.544115 8.796182 3.730670 4.829841 7.723911 22 C 7.267403 9.518123 4.875010 3.508292 8.339671 23 C 7.187709 9.398171 5.085758 2.591224 8.166567 24 C 6.361113 8.529390 4.248289 3.509031 7.341352 25 C 5.528344 7.723642 2.867697 4.831147 6.642142 26 C 4.020013 4.364047 4.422004 11.336533 4.649143 27 C 4.392761 4.472597 5.178354 11.502847 4.771718 28 C 5.477251 5.047317 6.527625 12.816205 5.617898 29 C 6.168889 5.503010 7.202513 13.906875 6.291060 30 C 5.910139 5.410796 6.683837 13.779427 6.198059 31 C 4.904452 4.860916 5.358900 12.560478 5.426612 32 H 2.100158 2.150233 6.354097 9.653337 1.081882 33 H 3.230262 2.148815 6.155132 12.277563 3.145609 34 H 3.250703 5.033366 1.907763 8.156677 4.390501 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896281 8.924530 3.349373 7.712745 8.196454 37 H 6.915997 9.122385 4.071968 5.633674 8.120400 38 H 8.100629 10.332404 5.833654 3.490684 9.141702 39 H 6.617828 8.672968 4.888210 3.492413 7.477183 40 H 5.113211 7.202360 2.520609 5.645557 6.203497 41 H 4.183810 4.542653 4.921152 10.694482 4.576747 42 H 7.116270 6.228517 8.275873 14.908417 7.115912 43 H 6.706920 6.081062 7.445289 14.692668 6.967119 44 H 3.259192 3.956112 4.080553 10.965836 4.116205 45 H 2.519574 4.185867 2.760087 9.209524 3.748492 46 H 5.634114 6.957482 2.985755 9.629466 6.661379 47 H 6.633649 7.914400 3.468601 10.539655 7.738004 48 H 6.077369 6.932108 4.175957 11.318649 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559822 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912257 4.669381 18 C 6.668397 4.379647 4.264189 3.667534 4.343078 19 C 10.372463 8.959368 8.919459 8.913838 9.256540 20 C 7.384575 5.359474 5.276392 4.929843 5.474044 21 C 8.377934 6.405253 6.523187 6.142308 6.763315 22 C 9.257147 7.483796 7.588846 7.339877 7.878811 23 C 9.254691 7.671059 7.620574 7.537463 7.927701 24 C 8.365509 6.824793 6.588379 6.593489 6.867880 25 C 7.388047 5.626418 5.333151 5.231905 5.558174 26 C 3.299403 2.514436 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687386 5.081692 4.350804 5.121835 5.093489 30 C 4.352960 4.392765 3.848346 4.420319 4.634648 31 C 3.662052 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626976 33 H 1.081165 2.856223 3.584165 4.860733 5.903618 34 H 4.393255 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740515 5.871098 4.948550 5.668965 37 H 8.623962 6.561574 6.817047 6.309177 7.040493 38 H 10.096974 8.346838 8.551725 8.271205 8.857164 39 H 8.612367 7.280029 6.928653 7.069274 7.210599 40 H 6.834635 5.136193 4.614387 4.607191 4.787166 41 H 4.015247 3.823539 2.724450 3.859963 3.813353 42 H 5.519592 6.129675 5.434664 6.172694 6.057648 43 H 4.999098 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221649 45 H 3.299898 1.091403 2.176379 2.732217 4.175423 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214324 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766105 7.943256 7.057140 8.899283 7.152634 33 H 5.721521 7.617185 7.213851 11.286190 8.078241 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881580 4.632050 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377433 5.133825 5.001936 9.873142 6.122233 45 H 2.553698 3.920516 3.531723 8.119371 4.475498 46 H 2.763881 4.792074 4.182826 8.565716 5.078430 47 H 2.689416 4.480478 4.393013 9.429882 5.578911 48 H 3.434330 5.703756 5.399355 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022838 7.913549 6.703410 27 C 8.694169 9.600954 9.353259 8.130392 7.046310 28 C 10.076937 10.983904 10.711871 9.467208 8.407677 29 C 10.839553 11.846169 11.700407 10.510425 9.369553 30 C 10.323207 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178810 9.135874 7.874103 32 H 7.935214 8.383752 8.106399 7.335192 6.827100 33 H 9.098227 10.062449 10.118088 9.212575 8.154994 34 H 5.102211 5.996361 5.841028 4.723048 3.529161 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658446 7.383512 6.400750 42 H 11.916869 12.912447 12.737793 11.527246 10.408355 43 H 11.054533 12.213341 12.313455 11.264017 10.001448 44 H 7.089046 8.246156 8.555590 7.777355 6.541475 45 H 5.419132 6.517998 6.812555 6.091505 4.901709 46 H 6.433543 7.420463 7.299721 6.144565 4.914763 47 H 6.774009 7.930233 8.086161 7.123690 5.812313 48 H 7.826134 8.928376 8.927831 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602821 6.421554 7.185105 7.198474 33 H 3.146065 3.667069 4.075650 4.067792 3.593458 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335662 9.140608 10.510370 11.159340 10.518546 38 H 10.050174 10.625910 12.011058 12.843931 12.381468 39 H 8.135198 8.166974 9.449455 10.585165 10.568408 40 H 5.882154 6.108466 7.447401 8.458371 8.302531 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221472 47 H 4.004154 4.723184 5.635490 5.956698 5.402650 48 H 2.662884 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464846 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021871 4.968830 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850471 8.748184 8.540547 5.215072 5.204980 37 H 9.141722 8.398293 9.278388 5.632251 6.814791 38 H 11.035855 9.143790 10.905526 7.020990 8.938992 39 H 9.430104 7.381653 9.485153 5.010803 8.078686 40 H 7.114324 6.455578 7.563571 2.741052 5.624204 41 H 3.368866 5.263975 4.229926 3.170420 4.520192 42 H 3.389600 7.965411 4.834778 6.929699 6.060202 43 H 2.135722 7.988064 4.097730 6.552745 4.572316 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024517 46 H 4.246286 7.404451 6.242976 2.640672 3.062152 47 H 4.424730 8.586369 6.822063 3.872559 2.512545 48 H 3.062971 7.870790 5.724485 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802574 10.084119 7.318147 5.417768 42 H 11.087428 12.242480 13.915506 11.560491 9.477024 43 H 9.722763 11.166655 13.133753 11.533038 9.224049 44 H 6.024553 7.103990 9.055549 8.290723 6.096729 45 H 4.825722 5.525519 7.338724 6.660950 4.587024 46 H 5.803485 6.868659 8.445221 6.372338 4.036964 47 H 5.371174 6.958325 8.858515 7.543624 5.157160 48 H 6.700474 8.105885 9.917544 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393714 6.056792 4.762207 4.403496 47 H 4.891594 6.870750 5.982615 4.904770 4.822386 48 H 3.550470 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695002013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1361 252. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000000488 0.000000127 2 9 0.000000340 0.000000985 0.000000592 3 9 -0.000000213 0.000000550 -0.000000013 4 8 -0.000000072 0.000000014 -0.000000054 5 7 0.000000644 0.000000041 0.000000422 6 7 0.000000572 -0.000000515 0.000000393 7 7 0.000000759 -0.000000367 0.000000536 8 7 -0.000000125 -0.000000069 -0.000000010 9 7 -0.000000428 -0.000001962 -0.000001037 10 6 0.000000724 -0.000000646 0.000000442 11 6 0.000000613 -0.000000054 0.000000459 12 6 0.000000382 0.000000181 0.000000358 13 6 0.000000049 0.000000315 0.000000140 14 6 -0.000000152 0.000000490 0.000000073 15 6 -0.000000462 0.000000791 -0.000000127 16 6 -0.000000245 0.000000465 -0.000000024 17 6 0.000000036 0.000000067 -0.000000101 18 6 -0.000000051 -0.000000225 -0.000000063 19 6 -0.000000218 -0.000001740 -0.000000745 20 6 -0.000000220 -0.000000547 -0.000000408 21 6 -0.000000138 -0.000000713 -0.000000543 22 6 -0.000000411 -0.000001033 -0.000000463 23 6 -0.000000357 -0.000001259 -0.000000791 24 6 -0.000000383 -0.000001033 -0.000000946 25 6 -0.000000527 -0.000000636 -0.000000515 26 6 0.000000047 0.000000556 0.000000203 27 6 -0.000000095 0.000000452 0.000000079 28 6 -0.000000130 0.000000688 0.000000166 29 6 0.000000055 0.000000982 0.000000354 30 6 0.000000139 0.000001111 0.000000549 31 6 0.000000118 0.000000884 0.000000458 32 1 0.000000794 -0.000000922 0.000000353 33 1 0.000000792 0.000000235 0.000000764 34 1 -0.000000128 -0.000000114 -0.000000135 35 1 0.000000013 0.000000800 0.000000278 36 1 -0.000000078 0.000000011 -0.000000038 37 1 0.000000009 -0.000000675 -0.000000212 38 1 -0.000000117 -0.000001297 -0.000000495 39 1 -0.000000493 -0.000001199 -0.000000859 40 1 -0.000000393 -0.000000554 -0.000000523 41 1 -0.000000216 0.000000208 -0.000000099 42 1 0.000000012 0.000001162 0.000000404 43 1 0.000000259 0.000001358 0.000000681 44 1 0.000000504 0.000000379 0.000000602 45 1 0.000000405 0.000000007 0.000000332 46 1 -0.000000566 0.000000510 -0.000000308 47 1 -0.000000566 0.000000904 -0.000000176 48 1 -0.000000468 0.000000926 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000052 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= 4.59D-11 DEPred=-8.24D-12 R=-5.57D+00 Trust test=-5.57D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00304 0.00324 0.00411 0.00717 Eigenvalues --- 0.00835 0.00954 0.01090 0.01396 0.01638 Eigenvalues --- 0.01808 0.01920 0.02047 0.02072 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02248 0.02262 0.02274 0.02296 0.02420 Eigenvalues --- 0.02486 0.02501 0.03240 0.04641 0.04691 Eigenvalues --- 0.04886 0.05116 0.05485 0.05556 0.05595 Eigenvalues --- 0.05722 0.05969 0.06750 0.06866 0.07363 Eigenvalues --- 0.07441 0.08563 0.08592 0.09814 0.12761 Eigenvalues --- 0.15158 0.15576 0.15768 0.15857 0.15956 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16166 0.16915 0.18331 Eigenvalues --- 0.19006 0.19407 0.20787 0.21992 0.22072 Eigenvalues --- 0.22351 0.22952 0.23256 0.23477 0.23962 Eigenvalues --- 0.24399 0.24673 0.24869 0.24929 0.25020 Eigenvalues --- 0.25091 0.25356 0.25805 0.26176 0.27413 Eigenvalues --- 0.27856 0.29551 0.29799 0.30322 0.31254 Eigenvalues --- 0.32695 0.33569 0.34446 0.34509 0.34525 Eigenvalues --- 0.34644 0.34695 0.34815 0.35338 0.35408 Eigenvalues --- 0.35420 0.35470 0.35490 0.35498 0.35652 Eigenvalues --- 0.35710 0.35966 0.35982 0.36510 0.36844 Eigenvalues --- 0.40237 0.40381 0.41138 0.41951 0.42443 Eigenvalues --- 0.43007 0.44524 0.45512 0.45897 0.46738 Eigenvalues --- 0.46853 0.46961 0.47568 0.47771 0.48110 Eigenvalues --- 0.48493 0.48756 0.49229 0.50956 0.51868 Eigenvalues --- 0.52533 0.54040 0.54431 0.56575 0.59600 Eigenvalues --- 0.63105 0.68229 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.67492676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81838328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.686557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976216 6.694766 2 9 0 -1.996082 10.814601 2.800344 3 9 0 2.385667 9.362115 -0.037222 4 8 0 1.081143 8.426680 4.478197 5 7 0 1.112120 11.203153 5.091035 6 7 0 2.121026 10.930790 5.943347 7 7 0 2.693684 12.620081 4.554206 8 7 0 -0.489478 7.380940 6.490354 9 7 0 3.765181 4.212910 11.971178 10 6 0 3.042583 11.805244 5.581964 11 6 0 1.470631 12.207265 4.271768 12 6 0 -0.110442 10.433808 5.115695 13 6 0 -0.055379 9.193671 4.183585 14 6 0 -1.352721 8.342381 4.378590 15 6 0 -1.365415 7.118367 3.455847 16 6 0 -1.475688 7.893892 5.808076 17 6 0 -2.183920 7.277330 8.050173 18 6 0 -0.864560 7.032009 7.769082 19 6 0 2.980340 4.693056 11.260708 20 6 0 0.123023 6.437691 8.679484 21 6 0 -0.115301 6.360939 10.059320 22 6 0 0.815489 5.787381 10.908881 23 6 0 2.015230 5.282804 10.387688 24 6 0 2.268812 5.360829 9.012045 25 6 0 1.328264 5.933744 8.171158 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298762 9.721222 0.664965 29 6 0 0.334479 10.506829 0.054044 30 6 0 -0.784009 10.869553 0.796804 31 6 0 -0.896215 10.438669 2.108270 32 1 0 3.999159 11.859975 6.084395 33 1 0 0.817765 12.603229 3.506329 34 1 0 0.899804 7.981510 5.328988 35 1 0 -2.211591 8.976517 4.141976 36 1 0 -2.733930 7.069892 8.956926 37 1 0 -1.029202 6.767753 10.479550 38 1 0 0.623799 5.734944 11.975141 39 1 0 3.197308 4.970257 8.609496 40 1 0 1.519217 5.987930 7.105249 41 1 0 1.957969 8.676784 2.422367 42 1 0 0.457832 10.824853 -0.975042 43 1 0 -1.571153 11.482241 0.371397 44 1 0 -0.941231 11.084644 4.838254 45 1 0 -0.252084 10.109419 6.148105 46 1 0 -0.484097 6.498939 3.637847 47 1 0 -2.259494 6.516013 3.635509 48 1 0 -1.365085 7.426625 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709985 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440891 3.880613 5.595566 2.843472 0.000000 6 N 5.929245 5.180979 6.188536 3.081978 1.348521 7 N 7.626380 5.322565 5.638300 4.493404 2.190254 8 N 2.553722 5.260804 7.402753 2.758478 4.374075 9 N 9.342943 12.683795 13.138456 9.005814 10.160640 10 C 7.209988 5.840114 6.162440 4.059587 2.080916 11 C 6.591086 4.015308 5.244002 3.806197 1.344607 12 C 4.083925 3.010231 5.825086 2.419678 1.444700 13 C 4.031224 2.882203 4.878759 1.402410 2.494903 14 C 2.845406 3.002772 5.874929 2.437359 3.842790 15 C 3.712591 3.806517 5.595225 2.956777 5.049505 16 C 1.734742 4.224665 7.157740 2.930841 4.261703 17 C 1.713113 6.333108 9.520157 4.973997 5.918823 18 C 2.540692 6.346392 8.771074 4.069495 5.336445 19 C 8.183348 11.567880 12.239157 7.971785 9.161686 20 C 3.979761 7.629693 9.468514 4.746038 6.046892 21 C 4.695407 8.721534 10.825990 6.070230 7.045386 22 C 6.069392 9.946167 11.621590 6.956304 7.953987 23 C 6.759371 10.210738 11.200747 6.758591 7.995041 24 C 6.292599 9.301514 9.895109 5.600516 7.130569 25 C 4.977810 7.982460 8.958199 4.462484 6.107418 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654951 28 C 7.588036 4.075698 1.342902 4.032857 4.671300 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601528 1.352775 4.066060 3.684372 3.676239 32 H 7.996727 6.915252 6.805649 4.783535 3.123007 33 H 6.773502 3.408128 5.051721 4.296214 2.134982 34 H 4.098492 4.775625 5.736730 0.977193 3.237389 35 H 2.843255 2.285819 6.224882 3.355214 4.111652 36 H 2.447840 7.243671 10.599965 6.037771 6.842593 37 H 4.419283 8.733959 11.357576 6.574332 7.300283 38 H 6.766166 10.809421 12.671125 7.978645 8.805151 39 H 7.118211 9.740323 9.732056 5.787283 7.454970 40 H 4.921871 7.361133 7.946744 3.611206 5.605474 41 H 6.555466 4.510836 2.588858 2.248958 3.770913 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436251 44 H 4.147562 2.310564 6.148627 3.359227 2.072244 45 H 3.493735 3.840092 6.765682 2.719871 2.043209 46 H 4.204655 4.648918 5.471695 2.621516 5.175838 47 H 3.462394 4.386883 6.570142 3.939623 5.954463 48 H 4.608769 3.468556 4.877584 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428825 0.000000 9 N 9.174306 11.262331 7.627448 0.000000 10 C 1.320809 1.357195 5.733681 9.949257 0.000000 11 C 2.201495 1.321381 5.661940 11.333825 2.085491 12 C 2.431346 3.599747 3.369475 10.035819 3.469843 13 C 3.294098 4.408514 2.965741 10.002562 4.286391 14 C 4.606000 5.890921 2.475703 10.044543 5.723480 15 C 5.733890 6.924705 3.169297 10.357391 6.776256 16 C 4.709289 6.425941 1.304314 8.888203 5.980349 17 C 6.026528 8.034786 2.305407 7.756078 7.342369 18 C 5.239038 7.363632 1.377528 6.858529 6.544694 19 C 8.241485 10.387351 6.482332 1.162447 9.101386 20 C 5.627290 7.864360 2.461130 5.389825 6.850480 21 C 6.544152 8.796223 3.730674 4.829842 7.723950 22 C 7.267435 9.518156 4.875013 3.508292 8.339704 23 C 7.187705 9.398161 5.085759 2.591224 8.166557 24 C 6.361070 8.529337 4.248286 3.509032 7.341298 25 C 5.528298 7.723588 2.867693 4.831147 6.642087 26 C 4.020024 4.364044 4.422004 11.336534 4.649150 27 C 4.392778 4.472591 5.178353 11.502849 4.771730 28 C 5.477270 5.047315 6.527624 12.816207 5.617912 29 C 6.168905 5.503013 7.202512 13.906876 6.291074 30 C 5.910150 5.410801 6.683837 13.779428 6.198071 31 C 4.904461 4.860919 5.358900 12.560479 5.426620 32 H 2.100158 2.150233 6.354087 9.653319 1.081882 33 H 3.230263 2.148814 6.155128 12.277556 3.145610 34 H 3.250703 5.033353 1.907763 8.156679 4.390495 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896289 8.924547 3.349373 7.712749 8.196465 37 H 6.916065 9.122463 4.071976 5.633674 8.120474 38 H 8.100682 10.332464 5.833659 3.490685 9.141759 39 H 6.617756 8.672878 4.888205 3.492414 7.477094 40 H 5.113125 7.202264 2.520600 5.645557 6.203400 41 H 4.183829 4.542643 4.921151 10.694483 4.576757 42 H 7.116287 6.228520 8.275873 14.908418 7.115928 43 H 6.706930 6.081070 7.445289 14.692670 6.967130 44 H 3.259190 3.956117 4.080556 10.965840 4.116206 45 H 2.519568 4.185867 2.760089 9.209528 3.748489 46 H 5.634119 6.957470 2.985758 9.629470 6.661376 47 H 6.633651 7.914394 3.468602 10.539657 7.738002 48 H 6.077376 6.932102 4.175959 11.318653 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206687 4.782658 4.811813 3.912256 4.669374 18 C 6.668403 4.379656 4.264192 3.667535 4.343076 19 C 10.372456 8.959372 8.919461 8.913840 9.256542 20 C 7.384577 5.359482 5.276395 4.929843 5.474043 21 C 8.377975 6.405288 6.523206 6.142313 6.763308 22 C 9.257181 7.483825 7.588862 7.339882 7.878806 23 C 9.254686 7.671064 7.620576 7.537464 7.927703 24 C 8.365465 6.824772 6.588366 6.593486 6.867888 25 C 7.388002 5.626393 5.333135 5.231901 5.558183 26 C 3.299394 2.514436 1.523585 2.534722 2.994945 27 C 3.722113 3.582390 2.532631 3.619744 3.661443 28 C 4.383945 4.722566 3.806927 4.766819 4.654214 29 C 4.687379 5.081693 4.350804 5.121833 5.093484 30 C 4.352958 4.392765 3.848346 4.420318 4.634645 31 C 3.662050 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856224 3.584152 4.860727 5.903604 34 H 4.393241 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125371 5.740530 5.871104 4.948549 5.668956 37 H 8.624037 6.561633 6.817080 6.309187 7.040482 38 H 10.097030 8.346881 8.551749 8.271212 8.857155 39 H 8.612293 7.279989 6.928628 7.069268 7.210611 40 H 6.834552 5.136140 4.614352 4.607183 4.787183 41 H 4.015230 3.823541 2.724450 3.859960 3.813348 42 H 5.519587 6.129676 5.434664 6.172693 6.057643 43 H 4.999100 5.073584 4.697649 5.095491 5.347856 44 H 2.719975 1.091225 2.188402 2.810803 4.221651 45 H 3.299901 1.091403 2.176379 2.732216 4.175423 46 H 6.066943 4.219815 2.782662 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227379 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451104 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451261 2.423766 25 C 4.157942 3.762352 2.485222 3.716717 1.401771 26 C 3.860733 6.240694 5.749565 10.282115 6.756338 27 C 4.868422 7.230355 6.545454 10.513789 7.360893 28 C 6.122769 8.523084 7.898120 11.848203 8.740506 29 C 6.573662 8.983879 8.545986 12.899220 9.539435 30 C 5.869056 8.214327 7.959013 12.720563 9.088495 31 C 4.527720 6.852624 6.606900 11.480718 7.760639 32 H 6.766101 7.943260 7.057138 8.899267 7.152627 33 H 5.721523 7.617205 7.213859 11.286185 8.078245 34 H 2.424905 4.172537 3.157307 7.094213 3.769958 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825994 2.737685 2.728292 4.581594 2.162592 38 H 6.863060 5.066321 4.646345 2.673804 3.406756 39 H 6.183243 5.881585 4.632050 2.674479 3.407270 40 H 3.779524 4.033442 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265725 9.748415 6.894350 42 H 7.638044 10.050784 9.622582 13.916736 10.609861 43 H 6.514817 8.776124 8.661962 13.615661 9.866206 44 H 3.377439 5.133842 5.001947 9.873147 6.122242 45 H 2.553701 3.920533 3.531734 8.119376 4.475508 46 H 2.763881 4.792067 4.182824 8.565719 5.078430 47 H 2.689414 4.480466 4.393008 9.429883 5.578907 48 H 3.434330 5.703750 5.399354 10.234001 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414856 2.789174 2.410114 1.385624 0.000000 26 C 8.030452 9.070789 9.022840 7.913536 6.703394 27 C 8.694185 9.600969 9.353261 8.130378 7.046294 28 C 10.076953 10.983919 10.711872 9.467194 8.407662 29 C 10.839569 11.846183 11.700408 10.510411 9.369539 30 C 10.323224 11.429828 11.446945 10.351615 9.121677 31 C 8.969777 10.100256 10.178812 9.135862 7.874089 32 H 7.935251 8.383783 8.106386 7.335131 6.827041 33 H 9.098268 10.062483 10.118085 9.212535 8.154954 34 H 5.102228 5.996375 5.841030 4.723035 3.529143 35 H 6.800783 8.069995 8.397527 7.540875 6.166308 36 H 2.928328 4.248922 5.272123 5.286905 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245279 9.037413 8.658447 7.383497 6.400734 42 H 11.916885 12.912462 12.737795 11.527233 10.408341 43 H 11.054550 12.213356 12.313458 11.264005 10.001435 44 H 7.089081 8.246185 8.555596 7.777337 6.541455 45 H 5.419171 6.518030 6.812561 6.091484 4.901684 46 H 6.433535 7.420457 7.299724 6.144576 4.914774 47 H 6.773991 7.930219 8.086161 7.123704 5.812328 48 H 7.826129 8.928373 8.927834 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602838 6.421575 7.185125 7.198489 33 H 3.146044 3.667038 4.075620 4.067768 3.593444 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762015 4.039579 4.996675 5.053268 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335693 9.140636 10.510398 11.159369 10.518576 38 H 10.050198 10.625933 12.011081 12.843954 12.381492 39 H 8.135173 8.166948 9.449429 10.585140 10.568384 40 H 5.882122 6.108433 7.447370 8.458342 8.302503 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984975 4.050221 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438464 5.221468 47 H 4.004152 4.723179 5.635484 5.956694 5.402648 48 H 2.662881 3.187412 3.923979 4.232592 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094772 4.161744 0.000000 34 H 4.431291 5.021866 4.968813 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850475 8.748190 8.540572 5.215075 5.204980 37 H 9.141753 8.398365 9.278463 5.632278 6.814803 38 H 11.035879 9.143848 10.905583 7.021010 8.939000 39 H 9.430080 7.381553 9.485083 5.010778 8.078679 40 H 7.114295 6.455476 7.563494 2.741010 5.624195 41 H 3.368866 5.263992 4.229895 3.170420 4.520190 42 H 3.389600 7.965433 4.834756 6.929699 6.060201 43 H 2.135722 7.988079 4.097724 6.552744 4.572316 44 H 2.805730 5.153782 2.678468 3.641383 2.557893 45 H 4.104093 4.597997 3.787168 2.554564 3.024515 46 H 4.246283 7.404451 6.242956 2.640673 3.062152 47 H 4.424729 8.586368 6.822053 3.872560 2.512545 48 H 3.062969 7.870795 5.724468 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305596 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802601 10.084142 7.318119 5.417732 42 H 11.087429 12.242508 13.915529 11.560467 9.476996 43 H 9.722767 11.166686 13.133777 11.533015 9.224023 44 H 6.024572 7.104049 9.055593 8.290688 6.096684 45 H 4.825740 5.525583 7.338770 6.660911 4.586971 46 H 5.803477 6.868647 8.445211 6.372355 4.036988 47 H 5.371160 6.958297 8.858494 7.543647 5.157192 48 H 6.700466 8.105878 9.917539 8.081719 5.697199 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984921 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490570 6.393708 6.056788 4.762209 4.403497 47 H 4.891588 6.870745 5.982613 4.904773 4.822385 48 H 3.550466 5.129565 4.542700 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694804240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000033 -0.000007 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2681 48. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 0.000000460 0.000000196 2 9 0.000000267 0.000001000 0.000000593 3 9 -0.000000237 0.000000583 -0.000000008 4 8 -0.000000066 0.000000034 -0.000000298 5 7 0.000000473 -0.000000171 0.000000343 6 7 0.000000596 -0.000000423 0.000000410 7 7 0.000000818 -0.000000358 0.000000528 8 7 -0.000000303 0.000000077 -0.000000304 9 7 -0.000000514 -0.000001901 -0.000001119 10 6 0.000000694 -0.000000655 0.000000317 11 6 0.000000787 0.000000062 0.000000791 12 6 0.000000457 0.000000018 0.000000350 13 6 0.000000082 0.000000459 0.000000156 14 6 -0.000000099 0.000000545 0.000000097 15 6 -0.000000445 0.000000698 -0.000000103 16 6 0.000000090 0.000000215 0.000000044 17 6 -0.000000157 0.000000147 -0.000000070 18 6 -0.000000241 -0.000000187 -0.000000155 19 6 -0.000000435 -0.000001636 -0.000000936 20 6 -0.000000204 -0.000000530 -0.000000333 21 6 -0.000000101 -0.000000788 -0.000000279 22 6 0.000000087 -0.000001195 -0.000000638 23 6 -0.000000455 -0.000001211 -0.000000705 24 6 -0.000000492 -0.000001098 -0.000000563 25 6 -0.000000197 -0.000000795 -0.000000534 26 6 0.000000046 0.000000540 0.000000282 27 6 -0.000000049 0.000000446 0.000000044 28 6 -0.000000145 0.000000667 0.000000186 29 6 0.000000035 0.000001009 0.000000356 30 6 0.000000198 0.000001088 0.000000472 31 6 0.000000134 0.000000926 0.000000429 32 1 0.000000767 -0.000000897 0.000000325 33 1 0.000000715 0.000000269 0.000000707 34 1 -0.000000178 -0.000000150 0.000000043 35 1 -0.000000017 0.000000823 0.000000276 36 1 -0.000000005 0.000000021 -0.000000019 37 1 -0.000000024 -0.000000580 -0.000000220 38 1 -0.000000101 -0.000001241 -0.000000575 39 1 -0.000000575 -0.000001209 -0.000000857 40 1 -0.000000463 -0.000000573 -0.000000600 41 1 -0.000000186 0.000000211 -0.000000089 42 1 0.000000017 0.000001150 0.000000435 43 1 0.000000255 0.000001348 0.000000699 44 1 0.000000515 0.000000415 0.000000510 45 1 0.000000384 0.000000021 0.000000378 46 1 -0.000000590 0.000000528 -0.000000317 47 1 -0.000000595 0.000000887 -0.000000179 48 1 -0.000000470 0.000000950 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000053 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= -3.14D-11 DEPred=-1.69D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00325 0.00408 0.00712 Eigenvalues --- 0.00828 0.00960 0.01098 0.01395 0.01639 Eigenvalues --- 0.01808 0.01921 0.02049 0.02073 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02250 0.02262 0.02274 0.02296 0.02424 Eigenvalues --- 0.02487 0.02502 0.03246 0.04641 0.04690 Eigenvalues --- 0.04939 0.05122 0.05486 0.05554 0.05596 Eigenvalues --- 0.05765 0.05974 0.06748 0.06873 0.07374 Eigenvalues --- 0.07437 0.08570 0.08590 0.09826 0.12751 Eigenvalues --- 0.15123 0.15578 0.15785 0.15856 0.15957 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16163 0.16894 0.18398 Eigenvalues --- 0.19018 0.19403 0.20802 0.22009 0.22184 Eigenvalues --- 0.22385 0.22953 0.23242 0.23476 0.23957 Eigenvalues --- 0.24429 0.24672 0.24864 0.24926 0.25019 Eigenvalues --- 0.25091 0.25360 0.25803 0.26187 0.27377 Eigenvalues --- 0.27838 0.29549 0.29789 0.30309 0.31250 Eigenvalues --- 0.32678 0.33569 0.34451 0.34509 0.34528 Eigenvalues --- 0.34651 0.34693 0.34817 0.35339 0.35408 Eigenvalues --- 0.35420 0.35472 0.35489 0.35499 0.35651 Eigenvalues --- 0.35709 0.35967 0.35985 0.36510 0.36833 Eigenvalues --- 0.40247 0.40394 0.41125 0.41950 0.42452 Eigenvalues --- 0.42995 0.44538 0.45512 0.45985 0.46755 Eigenvalues --- 0.46840 0.46962 0.47560 0.47766 0.48109 Eigenvalues --- 0.48479 0.48731 0.49269 0.50984 0.51873 Eigenvalues --- 0.52541 0.54049 0.54425 0.56560 0.59582 Eigenvalues --- 0.63136 0.68257 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.77175073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84009446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.690984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976217 6.694763 2 9 0 -1.996082 10.814592 2.800342 3 9 0 2.385682 9.362134 -0.037213 4 8 0 1.081145 8.426675 4.478196 5 7 0 1.112110 11.203155 5.091037 6 7 0 2.121027 10.930787 5.943335 7 7 0 2.693655 12.620107 4.554217 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765175 4.212901 11.971177 10 6 0 3.042573 11.805255 5.581958 11 6 0 1.470603 12.207284 4.271785 12 6 0 -0.110445 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352718 8.342372 4.378585 15 6 0 -1.365406 7.118358 3.455841 16 6 0 -1.475687 7.893882 5.808070 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980335 4.693048 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115278 6.360988 10.059325 22 6 0 0.815512 5.787428 10.908887 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268787 5.360774 9.012036 25 6 0 1.328241 5.933691 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999153 11.859988 6.084380 33 1 0 0.817725 12.603255 3.506359 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141969 36 1 0 -2.733925 7.069901 8.956929 37 1 0 -1.029157 6.767845 10.479559 38 1 0 0.623840 5.735030 11.975151 39 1 0 3.197264 4.970161 8.609484 40 1 0 1.519176 5.987840 7.105235 41 1 0 1.957979 8.676793 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482241 0.371398 44 1 0 -0.941239 11.084631 4.838257 45 1 0 -0.252086 10.109408 6.148107 46 1 0 -0.484088 6.498932 3.637844 47 1 0 -2.259486 6.516003 3.635499 48 1 0 -1.365073 7.426617 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880609 5.595560 2.843478 0.000000 6 N 5.929242 5.180975 6.188512 3.081974 1.348521 7 N 7.626368 5.322556 5.638303 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683794 13.138456 9.005813 10.160645 10 C 7.209982 5.840107 6.162421 4.059592 2.080916 11 C 6.591069 4.015301 5.244017 3.806217 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712599 3.806517 5.595232 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567878 12.239157 7.971784 9.161690 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721516 10.825976 6.070213 7.045349 22 C 6.069393 9.946152 11.621577 6.956290 7.953957 23 C 6.759370 10.210736 11.200747 6.758590 7.995043 24 C 6.292597 9.301527 9.895123 5.600532 7.130607 25 C 4.977808 7.982474 8.958215 4.462502 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921815 2.342287 3.607605 4.795734 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676234 32 H 7.996725 6.915244 6.805620 4.783537 3.123007 33 H 6.773480 3.408121 5.051758 4.296239 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842579 37 H 4.419286 8.733927 11.357550 6.574302 7.300216 38 H 6.766169 10.809397 12.671104 7.978623 8.805102 39 H 7.118208 9.740346 9.732084 5.787312 7.455034 40 H 4.921867 7.361160 7.946776 3.611249 5.605550 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147544 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648920 5.471704 2.621515 5.175841 47 H 3.462406 4.386882 6.570149 3.939622 5.954464 48 H 4.608776 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174317 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949277 0.000000 11 C 2.201494 1.321381 5.661947 11.333837 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408520 2.965740 10.002561 4.286391 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924713 3.169295 10.357388 6.776257 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026525 8.034775 2.305407 7.756076 7.342365 18 C 5.239040 7.363632 1.377528 6.858528 6.544698 19 C 8.241495 10.387370 6.482331 1.162447 9.101404 20 C 5.627294 7.864365 2.461130 5.389824 6.850488 21 C 6.544119 8.796186 3.730669 4.829841 7.723916 22 C 7.267407 9.518127 4.875010 3.508292 8.339677 23 C 7.187713 9.398176 5.085758 2.591224 8.166572 24 C 6.361117 8.529395 4.248289 3.509031 7.341357 25 C 5.528348 7.723646 2.867697 4.831147 6.642146 26 C 4.020012 4.364046 4.422004 11.336533 4.649141 27 C 4.392759 4.472597 5.178354 11.502848 4.771717 28 C 5.477248 5.047316 6.527625 12.816206 5.617895 29 C 6.168886 5.503007 7.202513 13.906876 6.291056 30 C 5.910136 5.410793 6.683837 13.779427 6.198056 31 C 4.904451 4.860914 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354100 9.653345 1.081882 33 H 3.230262 2.148814 6.155133 12.277566 3.145609 34 H 3.250704 5.033369 1.907763 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896285 8.924533 3.349373 7.712745 8.196458 37 H 6.916001 9.122389 4.071968 5.633674 8.120405 38 H 8.100633 10.332409 5.833654 3.490684 9.141708 39 H 6.617831 8.672974 4.888210 3.492413 7.477189 40 H 5.113214 7.202364 2.520609 5.645557 6.203501 41 H 4.183809 4.542654 4.921152 10.694483 4.576746 42 H 7.116267 6.228514 8.275873 14.908418 7.115908 43 H 6.706918 6.081058 7.445289 14.692668 6.967115 44 H 3.259193 3.956112 4.080552 10.965835 4.116205 45 H 2.519575 4.185867 2.760087 9.209523 3.748493 46 H 5.634115 6.957483 2.985755 9.629466 6.661380 47 H 6.633650 7.914400 3.468601 10.539655 7.738004 48 H 6.077369 6.932107 4.175957 11.318649 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559822 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206672 4.782645 4.811808 3.912257 4.669381 18 C 6.668398 4.379647 4.264189 3.667535 4.343078 19 C 10.372467 8.959369 8.919460 8.913839 9.256540 20 C 7.384577 5.359474 5.276393 4.929843 5.474044 21 C 8.377936 6.405253 6.523187 6.142308 6.763315 22 C 9.257150 7.483796 7.588846 7.339878 7.878811 23 C 9.254694 7.671060 7.620574 7.537463 7.927701 24 C 8.365512 6.824793 6.588379 6.593490 6.867880 25 C 7.388050 5.626418 5.333151 5.231905 5.558174 26 C 3.299403 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393257 2.660800 1.921889 2.471306 3.063476 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623964 6.561575 6.817048 6.309177 7.040492 38 H 10.096977 8.346838 8.551725 8.271205 8.857164 39 H 8.612371 7.280029 6.928653 7.069275 7.210599 40 H 6.834638 5.136193 4.614387 4.607191 4.787166 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719967 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214324 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766108 7.943261 7.057145 8.899291 7.152639 33 H 5.721521 7.617185 7.213852 11.286193 8.078242 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863057 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632050 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133823 5.001935 9.873142 6.122232 45 H 2.553699 3.920517 3.531723 8.119370 4.475498 46 H 2.763881 4.792074 4.182826 8.565716 5.078430 47 H 2.689416 4.480477 4.393013 9.429882 5.578911 48 H 3.434330 5.703756 5.399355 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070774 9.022838 7.913549 6.703410 27 C 8.694169 9.600955 9.353260 8.130392 7.046311 28 C 10.076937 10.983905 10.711872 9.467208 8.407678 29 C 10.839553 11.846169 11.700408 10.510425 9.369554 30 C 10.323208 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178810 9.135875 7.874103 32 H 7.935221 8.383760 8.106407 7.335198 6.827106 33 H 9.098228 10.062450 10.118090 9.212578 8.154996 34 H 5.102212 5.996362 5.841028 4.723049 3.529161 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037399 8.658447 7.383513 6.400751 42 H 11.916870 12.912448 12.737794 11.527247 10.408356 43 H 11.054533 12.213341 12.313456 11.264018 10.001448 44 H 7.089045 8.246155 8.555589 7.777355 6.541474 45 H 5.419132 6.517998 6.812554 6.091504 4.901708 46 H 6.433543 7.420463 7.299721 6.144565 4.914763 47 H 6.774009 7.930233 8.086160 7.123690 5.812313 48 H 7.826134 8.928376 8.927831 7.816194 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602819 6.421550 7.185101 7.198470 33 H 3.146065 3.667071 4.075652 4.067792 3.593457 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335662 9.140608 10.510371 11.159340 10.518546 38 H 10.050174 10.625911 12.011058 12.843931 12.381468 39 H 8.135199 8.166975 9.449456 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458371 8.302532 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723184 5.635489 5.956698 5.402650 48 H 2.662884 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021873 4.968832 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748189 8.540546 5.215073 5.204980 37 H 9.141722 8.398299 9.278389 5.632252 6.814791 38 H 11.035855 9.143798 10.905528 7.020990 8.938992 39 H 9.430104 7.381659 9.485157 5.010804 8.078687 40 H 7.114324 6.455583 7.563573 2.741052 5.624204 41 H 3.368866 5.263974 4.229930 3.170420 4.520192 42 H 3.389600 7.965406 4.834779 6.929699 6.060202 43 H 2.135722 7.988060 4.097728 6.552745 4.572316 44 H 2.805731 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024518 46 H 4.246286 7.404452 6.242977 2.640671 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512545 48 H 3.062972 7.870790 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802574 10.084120 7.318148 5.417768 42 H 11.087428 12.242480 13.915506 11.560492 9.477025 43 H 9.722763 11.166655 13.133754 11.533039 9.224050 44 H 6.024552 7.103988 9.055548 8.290723 6.096729 45 H 4.825724 5.525519 7.338724 6.660949 4.587023 46 H 5.803485 6.868659 8.445221 6.372338 4.036964 47 H 5.371173 6.958325 8.858515 7.543624 5.157160 48 H 6.700474 8.105885 9.917544 8.081709 5.697186 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393714 6.056792 4.762206 4.403497 47 H 4.891594 6.870750 5.982615 4.904769 4.822386 48 H 3.550470 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694324410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000033 0.000007 -0.000012 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3475 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1100 309. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000096 0.000000518 0.000000125 2 9 0.000000376 0.000000972 0.000000565 3 9 -0.000000170 0.000000541 -0.000000049 4 8 -0.000000092 -0.000000015 0.000000011 5 7 0.000000731 -0.000000121 0.000000653 6 7 0.000000358 -0.000000337 0.000000086 7 7 0.000001079 -0.000000189 0.000000541 8 7 -0.000000258 -0.000000033 -0.000000060 9 7 -0.000000362 -0.000002003 -0.000000978 10 6 0.000000702 -0.000000769 0.000000559 11 6 0.000000365 -0.000000317 0.000000554 12 6 0.000000498 0.000000305 0.000000380 13 6 0.000000021 0.000000356 0.000000088 14 6 -0.000000186 0.000000487 0.000000074 15 6 -0.000000462 0.000000805 -0.000000128 16 6 -0.000000027 0.000000364 0.000000099 17 6 -0.000000021 0.000000046 -0.000000013 18 6 0.000000102 -0.000000185 -0.000000265 19 6 -0.000000498 -0.000001565 -0.000000992 20 6 -0.000000191 -0.000000580 -0.000000366 21 6 -0.000000170 -0.000000690 -0.000000596 22 6 -0.000000366 -0.000001063 -0.000000477 23 6 -0.000000136 -0.000001392 -0.000000626 24 6 -0.000000393 -0.000001029 -0.000000871 25 6 -0.000000594 -0.000000593 -0.000000547 26 6 0.000000052 0.000000564 0.000000126 27 6 -0.000000191 0.000000472 0.000000166 28 6 -0.000000115 0.000000663 0.000000211 29 6 0.000000046 0.000001001 0.000000308 30 6 0.000000081 0.000001114 0.000000622 31 6 0.000000183 0.000000830 0.000000515 32 1 0.000000804 -0.000000895 0.000000336 33 1 0.000000755 0.000000304 0.000000674 34 1 -0.000000102 -0.000000099 -0.000000171 35 1 0.000000020 0.000000788 0.000000277 36 1 -0.000000109 0.000000013 -0.000000019 37 1 0.000000022 -0.000000686 -0.000000210 38 1 -0.000000134 -0.000001291 -0.000000490 39 1 -0.000000499 -0.000001193 -0.000000874 40 1 -0.000000393 -0.000000557 -0.000000486 41 1 -0.000000217 0.000000217 -0.000000112 42 1 0.000000016 0.000001168 0.000000381 43 1 0.000000257 0.000001364 0.000000666 44 1 0.000000517 0.000000369 0.000000615 45 1 0.000000407 0.000000013 0.000000269 46 1 -0.000000578 0.000000517 -0.000000312 47 1 -0.000000563 0.000000900 -0.000000182 48 1 -0.000000469 0.000000913 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000063 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -1.59D-11 DEPred=-1.69D-11 R= 9.41D-01 Trust test= 9.41D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00306 0.00324 0.00411 0.00718 Eigenvalues --- 0.00837 0.00954 0.01087 0.01400 0.01638 Eigenvalues --- 0.01808 0.01921 0.02047 0.02072 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02249 0.02262 0.02274 0.02296 0.02420 Eigenvalues --- 0.02487 0.02501 0.03241 0.04640 0.04691 Eigenvalues --- 0.04878 0.05116 0.05486 0.05555 0.05593 Eigenvalues --- 0.05719 0.05969 0.06750 0.06861 0.07366 Eigenvalues --- 0.07443 0.08567 0.08596 0.09812 0.12764 Eigenvalues --- 0.15160 0.15585 0.15765 0.15862 0.15956 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16166 0.16927 0.18296 Eigenvalues --- 0.19008 0.19389 0.20796 0.21978 0.22052 Eigenvalues --- 0.22341 0.22955 0.23256 0.23475 0.23960 Eigenvalues --- 0.24394 0.24663 0.24863 0.24928 0.25022 Eigenvalues --- 0.25091 0.25358 0.25805 0.26180 0.27410 Eigenvalues --- 0.27855 0.29554 0.29806 0.30327 0.31259 Eigenvalues --- 0.32699 0.33570 0.34440 0.34507 0.34522 Eigenvalues --- 0.34626 0.34696 0.34816 0.35338 0.35410 Eigenvalues --- 0.35421 0.35471 0.35490 0.35498 0.35653 Eigenvalues --- 0.35712 0.35967 0.35986 0.36508 0.36849 Eigenvalues --- 0.40230 0.40380 0.41093 0.41983 0.42445 Eigenvalues --- 0.43021 0.44489 0.45511 0.45957 0.46738 Eigenvalues --- 0.46869 0.46966 0.47567 0.47779 0.48108 Eigenvalues --- 0.48483 0.48766 0.49285 0.50904 0.51853 Eigenvalues --- 0.52506 0.54035 0.54412 0.56580 0.59617 Eigenvalues --- 0.63179 0.68223 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.24570159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82152838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 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D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.384568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976215 6.694766 2 9 0 -1.996082 10.814601 2.800344 3 9 0 2.385663 9.362113 -0.037224 4 8 0 1.081142 8.426681 4.478196 5 7 0 1.112122 11.203152 5.091036 6 7 0 2.121023 10.930788 5.943353 7 7 0 2.693692 12.620073 4.554210 8 7 0 -0.489478 7.380941 6.490354 9 7 0 3.765182 4.212915 11.971178 10 6 0 3.042585 11.805238 5.581972 11 6 0 1.470639 12.207259 4.271767 12 6 0 -0.110442 10.433810 5.115694 13 6 0 -0.055380 9.193672 4.183585 14 6 0 -1.352722 8.342383 4.378590 15 6 0 -1.365417 7.118368 3.455847 16 6 0 -1.475688 7.893893 5.808076 17 6 0 -2.183920 7.277329 8.050172 18 6 0 -0.864559 7.032009 7.769081 19 6 0 2.980341 4.693059 11.260708 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115305 6.360932 10.059318 22 6 0 0.815486 5.787375 10.908880 23 6 0 2.015231 5.282807 10.387688 24 6 0 2.268817 5.360839 9.012046 25 6 0 1.328268 5.933753 8.171159 26 6 0 0.068225 9.646936 2.734245 27 6 0 1.184626 9.290380 1.977400 28 6 0 1.298760 9.721220 0.664964 29 6 0 0.334477 10.506827 0.054042 30 6 0 -0.784011 10.869552 0.796803 31 6 0 -0.896216 10.438670 2.108269 32 1 0 3.999158 11.859969 6.084406 33 1 0 0.817778 12.603223 3.506324 34 1 0 0.899803 7.981511 5.328987 35 1 0 -2.211592 8.976519 4.141977 36 1 0 -2.733930 7.069890 8.956926 37 1 0 -1.029208 6.767739 10.479548 38 1 0 0.623793 5.734931 11.975139 39 1 0 3.197316 4.970274 8.609498 40 1 0 1.519225 5.987946 7.105251 41 1 0 1.957967 8.676783 2.422366 42 1 0 0.457829 10.824850 -0.975044 43 1 0 -1.571155 11.482241 0.371396 44 1 0 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6.333110 9.520157 4.973997 5.918823 18 C 2.540692 6.346393 8.771073 4.069495 5.336443 19 C 8.183348 11.567880 12.239157 7.971785 9.161681 20 C 3.979761 7.629694 9.468514 4.746038 6.046890 21 C 4.695406 8.721537 10.825991 6.070233 7.045388 22 C 6.069391 9.946169 11.621592 6.956307 7.953989 23 C 6.759371 10.210738 11.200747 6.758591 7.995037 24 C 6.292599 9.301513 9.895106 5.600514 7.130560 25 C 4.977811 7.982459 8.958196 4.462481 6.107408 26 C 5.260608 2.372588 3.623905 2.357199 3.010979 27 C 6.418348 3.621794 2.346561 2.647766 3.654952 28 C 7.588036 4.075698 1.342902 4.032856 4.671303 29 C 7.834919 3.615025 2.350759 4.945468 5.144017 30 C 6.921818 2.342287 3.607605 4.795734 4.706065 31 C 5.601529 1.352775 4.066060 3.684372 3.676242 32 H 7.996723 6.915257 6.805660 4.783534 3.123007 33 H 6.773508 3.408135 5.051712 4.296207 2.134982 34 H 4.098492 4.775625 5.736729 0.977193 3.237386 35 H 2.843254 2.285820 6.224882 3.355214 4.111652 36 H 2.447840 7.243672 10.599965 6.037771 6.842593 37 H 4.419282 8.733964 11.357580 6.574336 7.300291 38 H 6.766166 10.809424 12.671128 7.978648 8.805156 39 H 7.118211 9.740320 9.732052 5.787279 7.454956 40 H 4.921872 7.361129 7.946739 3.611200 5.605459 41 H 6.555466 4.510836 2.588857 2.248958 3.770913 42 H 8.868626 4.502815 2.595314 5.989788 6.112981 43 H 7.363316 2.554622 4.507585 5.765148 5.436255 44 H 4.147568 2.310564 6.148625 3.359227 2.072244 45 H 3.493735 3.840090 6.765683 2.719872 2.043209 46 H 4.204654 4.648917 5.471694 2.621517 5.175837 47 H 3.462391 4.386882 6.570142 3.939623 5.954462 48 H 4.608768 3.468554 4.877584 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440196 6.428821 0.000000 9 N 9.174299 11.262319 7.627448 0.000000 10 C 1.320809 1.357195 5.733675 9.949245 0.000000 11 C 2.201494 1.321381 5.661937 11.333817 2.085491 12 C 2.431346 3.599747 3.369476 10.035819 3.469843 13 C 3.294099 4.408514 2.965741 10.002562 4.286392 14 C 4.605999 5.890920 2.475704 10.044543 5.723479 15 C 5.733890 6.924705 3.169298 10.357393 6.776256 16 C 4.709285 6.425940 1.304314 8.888203 5.980346 17 C 6.026523 8.034785 2.305407 7.756078 7.342365 18 C 5.239032 7.363628 1.377528 6.858529 6.544688 19 C 8.241478 10.387340 6.482332 1.162447 9.101374 20 C 5.627284 7.864353 2.461131 5.389825 6.850472 21 C 6.544151 8.796223 3.730674 4.829841 7.723947 22 C 7.267433 9.518154 4.875013 3.508292 8.339700 23 C 7.187698 9.398152 5.085759 2.591224 8.166546 24 C 6.361057 8.529320 4.248286 3.509032 7.341281 25 C 5.528285 7.723573 2.867692 4.831147 6.642071 26 C 4.020029 4.364046 4.422004 11.336534 4.649154 27 C 4.392784 4.472592 5.178352 11.502849 4.771735 28 C 5.477277 5.047318 6.527624 12.816207 5.617920 29 C 6.168912 5.503019 7.202512 13.906877 6.291083 30 C 5.910156 5.410809 6.683837 13.779428 6.198079 31 C 4.904465 4.860925 5.358900 12.560479 5.426626 32 H 2.100159 2.150233 6.354080 9.653303 1.081882 33 H 3.230262 2.148815 6.155126 12.277549 3.145610 34 H 3.250701 5.033347 1.907763 8.156679 4.390490 35 H 5.082881 6.124316 3.320606 10.941214 6.138535 36 H 6.896284 8.924547 3.349373 7.712749 8.196461 37 H 6.916069 9.122469 4.071977 5.633673 8.120477 38 H 8.100683 10.332466 5.833659 3.490685 9.141759 39 H 6.617739 8.672856 4.888204 3.492414 7.477071 40 H 5.113106 7.202243 2.520599 5.645557 6.203378 41 H 4.183835 4.542641 4.921150 10.694483 4.576760 42 H 7.116294 6.228528 8.275873 14.908419 7.115938 43 H 6.706935 6.081079 7.445289 14.692670 6.967139 44 H 3.259189 3.956118 4.080559 10.965842 4.116206 45 H 2.519567 4.185867 2.760090 9.209530 3.748488 46 H 5.634119 6.957467 2.985759 9.629472 6.661375 47 H 6.633650 7.914393 3.468602 10.539659 7.738001 48 H 6.077378 6.932102 4.175960 11.318655 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965547 2.519062 1.503228 2.479230 17 C 7.206688 4.782661 4.811813 3.912256 4.669373 18 C 6.668401 4.379658 4.264193 3.667535 4.343076 19 C 10.372449 8.959373 8.919461 8.913840 9.256544 20 C 7.384574 5.359483 5.276396 4.929843 5.474044 21 C 8.377978 6.405293 6.523209 6.142314 6.763308 22 C 9.257182 7.483830 7.588864 7.339883 7.878806 23 C 9.254681 7.671065 7.620577 7.537464 7.927704 24 C 8.365453 6.824769 6.588364 6.593486 6.867891 25 C 7.387991 5.626390 5.333132 5.231901 5.558185 26 C 3.299394 2.514436 1.523585 2.534722 2.994944 27 C 3.722110 3.582390 2.532631 3.619744 3.661443 28 C 4.383944 4.722566 3.806927 4.766819 4.654214 29 C 4.687381 5.081693 4.350803 5.121833 5.093483 30 C 4.352963 4.392765 3.848346 4.420318 4.634644 31 C 3.662054 3.108387 2.562023 3.123647 3.613934 32 H 3.130445 4.456585 5.211674 6.627657 7.626977 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393235 2.660800 1.921889 2.471306 3.063478 35 H 4.900343 2.736175 2.167519 1.093514 2.153952 36 H 8.125373 5.740533 5.871104 4.948549 5.668955 37 H 8.624046 6.561642 6.817085 6.309188 7.040480 38 H 10.097035 8.346888 8.551753 8.271213 8.857155 39 H 8.612275 7.279983 6.928624 7.069268 7.210615 40 H 6.834534 5.136132 4.614346 4.607182 4.787188 41 H 4.015225 3.823541 2.724451 3.859960 3.813348 42 H 5.519589 6.129676 5.434664 6.172693 6.057642 43 H 4.999106 5.073584 4.697649 5.095490 5.347855 44 H 2.719976 1.091225 2.188402 2.810805 4.221652 45 H 3.299901 1.091403 2.176378 2.732215 4.175422 46 H 6.066940 4.219816 2.782662 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025825 2.501382 3.715933 1.402369 22 C 5.975374 4.403250 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485221 3.716716 1.401771 26 C 3.860733 6.240695 5.749565 10.282115 6.756338 27 C 4.868421 7.230355 6.545454 10.513789 7.360893 28 C 6.122768 8.523084 7.898119 11.848203 8.740505 29 C 6.573662 8.983879 8.545986 12.899219 9.539435 30 C 5.869056 8.214327 7.959013 12.720563 9.088495 31 C 4.527720 6.852625 6.606900 11.480718 7.760640 32 H 6.766097 7.943254 7.057129 8.899252 7.152617 33 H 5.721524 7.617210 7.213860 11.286179 8.078244 34 H 2.424905 4.172537 3.157307 7.094213 3.769958 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215166 6.603759 2.939190 37 H 4.825994 2.737683 2.728292 4.581593 2.162592 38 H 6.863060 5.066320 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407269 40 H 3.779524 4.033443 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748415 6.894350 42 H 7.638044 10.050785 9.622582 13.916736 10.609861 43 H 6.514817 8.776125 8.661962 13.615661 9.866206 44 H 3.377443 5.133848 5.001952 9.873149 6.122246 45 H 2.553701 3.920535 3.531736 8.119378 4.475510 46 H 2.763881 4.792067 4.182824 8.565721 5.078431 47 H 2.689414 4.480464 4.393008 9.429884 5.578908 48 H 3.434330 5.703749 5.399354 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030455 9.070792 9.022840 7.913534 6.703392 27 C 8.694187 9.600971 9.353261 8.130375 7.046292 28 C 10.076955 10.983921 10.711872 9.467192 8.407660 29 C 10.839571 11.846186 11.700409 10.510409 9.369537 30 C 10.323227 11.429830 11.446945 10.351613 9.121675 31 C 8.969780 10.100259 10.178812 9.135860 7.874086 32 H 7.935246 8.383777 8.106372 7.335110 6.827022 33 H 9.098273 10.062486 10.118080 9.212525 8.154944 34 H 5.102230 5.996378 5.841030 4.723033 3.529141 35 H 6.800783 8.069995 8.397527 7.540874 6.166307 36 H 2.928326 4.248921 5.272123 5.286906 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142666 1.084233 41 H 8.245281 9.037415 8.658447 7.383495 6.400731 42 H 11.916887 12.912464 12.737795 11.527231 10.408339 43 H 11.054553 12.213358 12.313458 11.264004 10.001433 44 H 7.089089 8.246192 8.555599 7.777336 6.541453 45 H 5.419178 6.518036 6.812563 6.091483 4.901682 46 H 6.433534 7.420457 7.299726 6.144579 4.914778 47 H 6.773989 7.930218 8.086162 7.123707 5.812332 48 H 7.826129 8.928374 8.927835 7.816204 6.534741 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619016 5.602845 6.421585 7.185136 7.198499 33 H 3.146040 3.667030 4.075612 4.067765 3.593445 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039579 4.996676 5.053269 4.100213 36 H 7.294861 8.306590 9.594206 10.024421 9.210169 37 H 8.335698 9.140640 10.510402 11.159373 10.518581 38 H 10.050201 10.625936 12.011084 12.843957 12.381495 39 H 8.135169 8.166943 9.449425 10.585136 10.568380 40 H 5.882117 6.108427 7.447365 8.458337 8.302499 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321360 3.651556 4.732832 5.438463 5.221467 47 H 4.004152 4.723178 5.635483 5.956693 5.402647 48 H 2.662881 3.187412 3.923979 4.232592 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464863 0.000000 33 H 3.094774 4.161745 0.000000 34 H 4.431291 5.021862 4.968808 0.000000 35 H 2.829146 7.117636 4.768031 3.475603 0.000000 36 H 7.850476 8.748183 8.540577 5.215076 5.204979 37 H 9.141758 8.398366 9.278474 5.632282 6.814804 38 H 11.035882 9.143845 10.905589 7.021013 8.939000 39 H 9.430076 7.381526 9.485067 5.010775 8.078678 40 H 7.114290 6.455451 7.563477 2.741003 5.624194 41 H 3.368866 5.263998 4.229885 3.170420 4.520191 42 H 3.389600 7.965445 4.834753 6.929699 6.060201 43 H 2.135722 7.988088 4.097728 6.552744 4.572317 44 H 2.805729 5.153781 2.678470 3.641384 2.557894 45 H 4.104092 4.597995 3.787169 2.554565 3.024512 46 H 4.246282 7.404450 6.242952 2.640675 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512545 48 H 3.062968 7.870798 5.724466 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305591 0.000000 38 H 4.708081 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763259 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802605 10.084145 7.318115 5.417726 42 H 11.087429 12.242513 13.915533 11.560463 9.476991 43 H 9.722768 11.166690 13.133781 11.533011 9.224019 44 H 6.024578 7.104061 9.055602 8.290683 6.096679 45 H 4.825742 5.525593 7.338779 6.660907 4.586964 46 H 5.803476 6.868645 8.445211 6.372360 4.036994 47 H 5.371158 6.958293 8.858491 7.543652 5.157199 48 H 6.700465 8.105877 9.917539 8.081722 5.697203 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490570 6.393706 6.056787 4.762210 4.403498 47 H 4.891588 6.870744 5.982612 4.904775 4.822384 48 H 3.550466 5.129564 4.542698 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695548949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000037 -0.000008 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000434 0.000000208 2 9 0.000000257 0.000001001 0.000000600 3 9 -0.000000252 0.000000588 0.000000001 4 8 -0.000000037 0.000000048 -0.000000405 5 7 0.000000500 -0.000000019 0.000000187 6 7 0.000000705 -0.000000502 0.000000615 7 7 0.000000595 -0.000000412 0.000000431 8 7 -0.000000280 0.000000059 -0.000000250 9 7 -0.000000556 -0.000001876 -0.000001158 10 6 0.000000705 -0.000000697 0.000000320 11 6 0.000000838 0.000000177 0.000000773 12 6 0.000000431 -0.000000078 0.000000305 13 6 0.000000115 0.000000491 0.000000179 14 6 -0.000000086 0.000000486 0.000000083 15 6 -0.000000443 0.000000706 -0.000000094 16 6 0.000000005 0.000000301 -0.000000033 17 6 -0.000000108 0.000000185 -0.000000123 18 6 -0.000000292 -0.000000238 -0.000000025 19 6 -0.000000274 -0.000001734 -0.000000791 20 6 -0.000000251 -0.000000494 -0.000000401 21 6 -0.000000092 -0.000000796 -0.000000245 22 6 0.000000096 -0.000001188 -0.000000645 23 6 -0.000000561 -0.000001154 -0.000000755 24 6 -0.000000511 -0.000001089 -0.000000606 25 6 -0.000000144 -0.000000824 -0.000000515 26 6 0.000000062 0.000000517 0.000000327 27 6 0.000000016 0.000000429 -0.000000012 28 6 -0.000000192 0.000000695 0.000000178 29 6 0.000000067 0.000000997 0.000000369 30 6 0.000000234 0.000001084 0.000000437 31 6 0.000000053 0.000000978 0.000000393 32 1 0.000000773 -0.000000902 0.000000328 33 1 0.000000766 0.000000238 0.000000779 34 1 -0.000000214 -0.000000179 0.000000137 35 1 -0.000000022 0.000000844 0.000000276 36 1 0.000000011 0.000000011 -0.000000033 37 1 -0.000000038 -0.000000567 -0.000000212 38 1 -0.000000096 -0.000001238 -0.000000586 39 1 -0.000000577 -0.000001215 -0.000000851 40 1 -0.000000463 -0.000000579 -0.000000630 41 1 -0.000000188 0.000000208 -0.000000082 42 1 0.000000014 0.000001143 0.000000457 43 1 0.000000255 0.000001344 0.000000706 44 1 0.000000506 0.000000416 0.000000502 45 1 0.000000377 0.000000028 0.000000429 46 1 -0.000000579 0.000000529 -0.000000316 47 1 -0.000000600 0.000000884 -0.000000180 48 1 -0.000000468 0.000000957 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000068 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=-2.38D-11 R=-2.67D-01 Trust test=-2.67D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00325 0.00408 0.00714 Eigenvalues --- 0.00829 0.00961 0.01098 0.01399 0.01640 Eigenvalues --- 0.01808 0.01921 0.02049 0.02073 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02251 0.02262 0.02274 0.02296 0.02425 Eigenvalues --- 0.02487 0.02502 0.03247 0.04642 0.04691 Eigenvalues --- 0.04942 0.05122 0.05487 0.05554 0.05596 Eigenvalues --- 0.05771 0.05975 0.06749 0.06873 0.07381 Eigenvalues --- 0.07438 0.08574 0.08594 0.09825 0.12752 Eigenvalues --- 0.15120 0.15583 0.15786 0.15862 0.15957 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16161 0.16900 0.18389 Eigenvalues --- 0.19022 0.19388 0.20804 0.22008 0.22186 Eigenvalues --- 0.22379 0.22957 0.23244 0.23480 0.23954 Eigenvalues --- 0.24427 0.24659 0.24857 0.24928 0.25018 Eigenvalues --- 0.25092 0.25356 0.25804 0.26194 0.27360 Eigenvalues --- 0.27840 0.29553 0.29793 0.30306 0.31254 Eigenvalues --- 0.32686 0.33565 0.34451 0.34508 0.34527 Eigenvalues --- 0.34648 0.34693 0.34818 0.35339 0.35411 Eigenvalues --- 0.35420 0.35474 0.35490 0.35499 0.35655 Eigenvalues --- 0.35717 0.35966 0.35981 0.36515 0.36839 Eigenvalues --- 0.40237 0.40412 0.41106 0.41979 0.42453 Eigenvalues --- 0.42998 0.44539 0.45513 0.45985 0.46747 Eigenvalues --- 0.46840 0.46960 0.47562 0.47767 0.48106 Eigenvalues --- 0.48479 0.48728 0.49295 0.50958 0.51869 Eigenvalues --- 0.52514 0.54048 0.54416 0.56557 0.59594 Eigenvalues --- 0.63147 0.68248 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.39982490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84371065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 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0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.678610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976216 6.694763 2 9 0 -1.996082 10.814591 2.800342 3 9 0 2.385682 9.362135 -0.037213 4 8 0 1.081146 8.426675 4.478196 5 7 0 1.112110 11.203155 5.091037 6 7 0 2.121028 10.930787 5.943333 7 7 0 2.693652 12.620110 4.554217 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765174 4.212899 11.971178 10 6 0 3.042572 11.805257 5.581956 11 6 0 1.470600 12.207286 4.271785 12 6 0 -0.110445 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365405 7.118358 3.455841 16 6 0 -1.475686 7.893882 5.808070 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980334 4.693047 11.260708 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360991 10.059325 22 6 0 0.815513 5.787431 10.908888 23 6 0 2.015226 5.282798 10.387687 24 6 0 2.268785 5.360769 9.012037 25 6 0 1.328239 5.933687 8.171149 26 6 0 0.068231 9.646935 2.734247 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438667 2.108270 32 1 0 3.999153 11.859991 6.084376 33 1 0 0.817721 12.603258 3.506362 34 1 0 0.899807 7.981503 5.328987 35 1 0 -2.211589 8.976505 4.141969 36 1 0 -2.733924 7.069900 8.956928 37 1 0 -1.029154 6.767851 10.479559 38 1 0 0.623842 5.735036 11.975152 39 1 0 3.197260 4.970154 8.609484 40 1 0 1.519173 5.987834 7.105234 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482241 0.371399 44 1 0 -0.941239 11.084630 4.838258 45 1 0 -0.252085 10.109407 6.148107 46 1 0 -0.484087 6.498932 3.637844 47 1 0 -2.259484 6.516003 3.635499 48 1 0 -1.365072 7.426617 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880609 5.595560 2.843479 0.000000 6 N 5.929243 5.180974 6.188509 3.081973 1.348521 7 N 7.626367 5.322554 5.638304 4.493423 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683794 13.138458 9.005814 10.160648 10 C 7.209983 5.840105 6.162419 4.059593 2.080916 11 C 6.591068 4.015299 5.244018 3.806219 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595232 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520159 4.973995 5.918812 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239159 7.971785 9.161692 20 C 3.979761 7.629690 9.468515 4.746037 6.046891 21 C 4.695408 8.721515 10.825976 6.070213 7.045347 22 C 6.069393 9.946151 11.621578 6.956290 7.953956 23 C 6.759370 10.210736 11.200749 6.758591 7.995045 24 C 6.292596 9.301528 9.895126 5.600534 7.130611 25 C 4.977808 7.982475 8.958217 4.462505 6.107462 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601524 1.352775 4.066060 3.684372 3.676234 32 H 7.996727 6.915243 6.805617 4.783538 3.123007 33 H 6.773478 3.408119 5.051762 4.296242 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599967 6.037768 6.842579 37 H 4.419286 8.733924 11.357549 6.574300 7.300213 38 H 6.766169 10.809396 12.671103 7.978622 8.805100 39 H 7.118208 9.740348 9.732087 5.787315 7.455040 40 H 4.921866 7.361162 7.946780 3.611253 5.605557 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363311 2.554621 4.507585 5.765148 5.436244 44 H 4.147542 2.310566 6.148627 3.359227 2.072242 45 H 3.493723 3.840097 6.765679 2.719870 2.043210 46 H 4.204662 4.648920 5.471705 2.621515 5.175841 47 H 3.462406 4.386882 6.570149 3.939622 5.954464 48 H 4.608776 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428837 0.000000 9 N 9.174320 11.262356 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949282 0.000000 11 C 2.201494 1.321381 5.661948 11.333840 2.085491 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294092 4.408521 2.965740 10.002561 4.286390 14 C 4.606000 5.890925 2.475703 10.044542 5.723482 15 C 5.733886 6.924714 3.169295 10.357388 6.776257 16 C 4.709293 6.425945 1.304314 8.888202 5.980355 17 C 6.026527 8.034776 2.305407 7.756076 7.342367 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241498 10.387374 6.482331 1.162447 9.101408 20 C 5.627296 7.864367 2.461130 5.389824 6.850490 21 C 6.544119 8.796185 3.730669 4.829841 7.723916 22 C 7.267408 9.518128 4.875009 3.508292 8.339678 23 C 7.187716 9.398180 5.085758 2.591224 8.166576 24 C 6.361122 8.529402 4.248290 3.509031 7.341364 25 C 5.528353 7.723652 2.867698 4.831146 6.642153 26 C 4.020010 4.364046 4.422004 11.336534 4.649140 27 C 4.392757 4.472597 5.178354 11.502849 4.771715 28 C 5.477246 5.047316 6.527625 12.816208 5.617893 29 C 6.168883 5.503007 7.202513 13.906877 6.291054 30 C 5.910134 5.410792 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653351 1.081882 33 H 3.230262 2.148814 6.155133 12.277569 3.145609 34 H 3.250704 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896287 8.924533 3.349372 7.712744 8.196460 37 H 6.915999 9.122385 4.071967 5.633674 8.120403 38 H 8.100632 10.332408 5.833654 3.490684 9.141707 39 H 6.617838 8.672983 4.888210 3.492413 7.477198 40 H 5.113221 7.202373 2.520610 5.645557 6.203510 41 H 4.183806 4.542656 4.921153 10.694484 4.576745 42 H 7.116264 6.228513 8.275874 14.908419 7.115906 43 H 6.706916 6.081056 7.445289 14.692669 6.967113 44 H 3.259193 3.956111 4.080551 10.965835 4.116205 45 H 2.519576 4.185867 2.760087 9.209523 3.748493 46 H 5.634114 6.957484 2.985755 9.629466 6.661380 47 H 6.633650 7.914401 3.468601 10.539655 7.738005 48 H 6.077368 6.932108 4.175957 11.318649 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479230 17 C 7.206671 4.782644 4.811808 3.912257 4.669381 18 C 6.668399 4.379647 4.264189 3.667535 4.343078 19 C 10.372470 8.959369 8.919460 8.913839 9.256540 20 C 7.384579 5.359474 5.276393 4.929843 5.474044 21 C 8.377935 6.405251 6.523186 6.142308 6.763315 22 C 9.257149 7.483795 7.588845 7.339877 7.878812 23 C 9.254697 7.671060 7.620575 7.537463 7.927701 24 C 8.365517 6.824795 6.588381 6.593490 6.867880 25 C 7.388055 5.626420 5.333153 5.231905 5.558174 26 C 3.299403 2.514436 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383958 4.722564 3.806927 4.766821 4.654220 29 C 4.687385 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393259 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623960 6.561571 6.817045 6.309176 7.040493 38 H 10.096974 8.346836 8.551724 8.271205 8.857164 39 H 8.612379 7.280032 6.928656 7.069275 7.210598 40 H 6.834646 5.136197 4.614390 4.607192 4.787165 41 H 4.015252 3.823539 2.724450 3.859963 3.813354 42 H 5.519591 6.129675 5.434664 6.172694 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347858 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230355 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766109 7.943263 7.057148 8.899297 7.152643 33 H 5.721521 7.617184 7.213852 11.286196 8.078243 34 H 2.424905 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866204 44 H 3.377431 5.133822 5.001934 9.873142 6.122231 45 H 2.553699 3.920517 3.531723 8.119370 4.475498 46 H 2.763881 4.792074 4.182826 8.565716 5.078430 47 H 2.689416 4.480477 4.393013 9.429882 5.578911 48 H 3.434330 5.703756 5.399355 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913551 6.703412 27 C 8.694169 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467211 8.407680 29 C 10.839553 11.846169 11.700409 10.510427 9.369556 30 C 10.323207 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135876 7.874104 32 H 7.935222 8.383762 8.106412 7.335206 6.827113 33 H 9.098226 10.062449 10.118092 9.212583 8.155001 34 H 5.102211 5.996362 5.841029 4.723051 3.529163 35 H 6.800776 8.069990 8.397526 7.540880 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658448 7.383515 6.400753 42 H 11.916869 12.912448 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313456 11.264019 10.001450 44 H 7.089042 8.246153 8.555589 7.777356 6.541476 45 H 5.419130 6.517996 6.812554 6.091506 4.901710 46 H 6.433543 7.420463 7.299721 6.144564 4.914762 47 H 6.774009 7.930234 8.086160 7.123689 5.812312 48 H 7.826134 8.928376 8.927831 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185098 7.198468 33 H 3.146067 3.667075 4.075656 4.067795 3.593457 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011058 12.843930 12.381467 39 H 8.135202 8.166978 9.449460 10.585169 10.568411 40 H 5.882158 6.108470 7.447405 8.458375 8.302535 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438471 5.221473 47 H 4.004154 4.723184 5.635490 5.956699 5.402650 48 H 2.662884 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021874 4.968834 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850471 8.748192 8.540545 5.215073 5.204980 37 H 9.141720 8.398297 9.278384 5.632250 6.814790 38 H 11.035854 9.143798 10.905525 7.020990 8.938991 39 H 9.430107 7.381670 9.485164 5.010806 8.078688 40 H 7.114327 6.455593 7.563581 2.741056 5.624205 41 H 3.368866 5.263972 4.229934 3.170420 4.520192 42 H 3.389600 7.965403 4.834781 6.929699 6.060201 43 H 2.135722 7.988058 4.097727 6.552744 4.572316 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024519 46 H 4.246287 7.404452 6.242979 2.640671 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062972 7.870789 5.724487 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318152 5.417772 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722763 11.166653 13.133752 11.533041 9.224052 44 H 6.024551 7.103984 9.055545 8.290726 6.096732 45 H 4.825724 5.525515 7.338721 6.660952 4.587027 46 H 5.803485 6.868660 8.445221 6.372337 4.036963 47 H 5.371173 6.958326 8.858516 7.543622 5.157158 48 H 6.700474 8.105885 9.917545 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393715 6.056792 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550470 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693762409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000039 0.000009 -0.000015 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2917 1509. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 0.000000442 0.000000224 2 9 0.000000360 0.000000973 0.000000580 3 9 -0.000000187 0.000000543 -0.000000030 4 8 -0.000000023 -0.000000032 -0.000000029 5 7 0.000000356 -0.000000324 0.000000683 6 7 0.000000566 -0.000000357 0.000000276 7 7 0.000001146 -0.000000448 0.000000824 8 7 -0.000000084 -0.000000009 -0.000000288 9 7 -0.000000465 -0.000001940 -0.000001071 10 6 0.000000651 -0.000000453 0.000000195 11 6 0.000000759 -0.000000064 0.000000500 12 6 0.000000447 0.000000211 0.000000348 13 6 0.000000002 0.000000345 0.000000135 14 6 -0.000000174 0.000000453 0.000000100 15 6 -0.000000470 0.000000815 -0.000000112 16 6 -0.000000211 0.000000406 0.000000078 17 6 -0.000000163 0.000000100 -0.000000072 18 6 -0.000000123 -0.000000178 -0.000000080 19 6 -0.000000198 -0.000001744 -0.000000724 20 6 -0.000000121 -0.000000604 -0.000000316 21 6 -0.000000191 -0.000000693 -0.000000542 22 6 -0.000000497 -0.000001007 -0.000000474 23 6 -0.000000248 -0.000001327 -0.000000715 24 6 -0.000000360 -0.000001023 -0.000000968 25 6 -0.000000563 -0.000000590 -0.000000597 26 6 0.000000023 0.000000574 0.000000161 27 6 -0.000000105 0.000000442 0.000000108 28 6 -0.000000140 0.000000695 0.000000159 29 6 0.000000043 0.000000985 0.000000349 30 6 0.000000126 0.000001096 0.000000601 31 6 0.000000127 0.000000898 0.000000443 32 1 0.000000708 -0.000000932 0.000000324 33 1 0.000000650 0.000000317 0.000000605 34 1 -0.000000114 -0.000000113 -0.000000129 35 1 0.000000027 0.000000798 0.000000278 36 1 -0.000000073 0.000000021 -0.000000060 37 1 0.000000038 -0.000000703 -0.000000226 38 1 -0.000000125 -0.000001305 -0.000000465 39 1 -0.000000468 -0.000001202 -0.000000872 40 1 -0.000000390 -0.000000549 -0.000000502 41 1 -0.000000213 0.000000208 -0.000000089 42 1 0.000000014 0.000001165 0.000000395 43 1 0.000000261 0.000001358 0.000000674 44 1 0.000000505 0.000000410 0.000000602 45 1 0.000000416 0.000000002 0.000000301 46 1 -0.000000569 0.000000516 -0.000000311 47 1 -0.000000556 0.000000904 -0.000000183 48 1 -0.000000468 0.000000920 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000070 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= 4.77D-11 DEPred=-2.68D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00309 0.00324 0.00412 0.00721 Eigenvalues --- 0.00840 0.00953 0.01083 0.01404 0.01639 Eigenvalues --- 0.01808 0.01921 0.02047 0.02073 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02274 0.02296 0.02419 Eigenvalues --- 0.02487 0.02501 0.03241 0.04640 0.04692 Eigenvalues --- 0.04866 0.05114 0.05487 0.05555 0.05593 Eigenvalues --- 0.05719 0.05970 0.06751 0.06863 0.07372 Eigenvalues --- 0.07446 0.08564 0.08595 0.09812 0.12767 Eigenvalues --- 0.15169 0.15588 0.15766 0.15854 0.15956 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16166 0.16928 0.18286 Eigenvalues --- 0.19003 0.19395 0.20803 0.21974 0.22050 Eigenvalues --- 0.22343 0.22959 0.23248 0.23474 0.23960 Eigenvalues --- 0.24402 0.24663 0.24862 0.24931 0.25018 Eigenvalues --- 0.25092 0.25357 0.25806 0.26172 0.27400 Eigenvalues --- 0.27861 0.29560 0.29810 0.30328 0.31264 Eigenvalues --- 0.32706 0.33570 0.34440 0.34506 0.34520 Eigenvalues --- 0.34624 0.34693 0.34817 0.35338 0.35410 Eigenvalues --- 0.35421 0.35472 0.35489 0.35498 0.35655 Eigenvalues --- 0.35714 0.35967 0.36008 0.36523 0.36840 Eigenvalues --- 0.40233 0.40396 0.41141 0.42034 0.42446 Eigenvalues --- 0.43007 0.44513 0.45507 0.45859 0.46743 Eigenvalues --- 0.46819 0.46961 0.47566 0.47759 0.48109 Eigenvalues --- 0.48507 0.48777 0.49213 0.50935 0.51839 Eigenvalues --- 0.52472 0.54041 0.54398 0.56587 0.59594 Eigenvalues --- 0.63215 0.68231 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.77687811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82089658D-03 Quartic linear search produced a step of -0.83946. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 -0.00000 0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 -0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 -0.00000 0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 0.00000 2.84069 R25 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 -0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 -0.00000 0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 0.00000 -0.00000 2.64896 R35 2.61650 0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 -0.00000 0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 -0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 -0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 -0.00000 0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 -0.00000 0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20909 0.00000 -0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 -0.00000 0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A17 1.85902 0.00000 -0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A19 1.91257 0.00000 -0.00000 0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 -0.00000 0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 -0.00000 0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 -0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 -0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 -0.00000 0.00000 0.00000 1.92608 A27 1.94599 -0.00000 -0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 -0.00000 0.00000 1.92712 A29 1.88484 0.00000 -0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 -0.00000 0.00000 0.00000 1.91083 A31 1.90318 0.00000 -0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 -0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 -0.00000 0.00000 -0.00000 1.92386 A34 1.92613 0.00000 -0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 -0.00000 0.00000 1.93077 A36 1.89659 0.00000 -0.00000 0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 0.00000 1.89603 A38 1.88960 -0.00000 -0.00000 0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 -0.00000 0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 0.00000 2.24907 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 -0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 -0.00000 -0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 -0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 -0.00000 0.00000 2.09354 A62 2.09980 0.00000 -0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.09177 -0.00000 -0.00000 0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 -0.00000 0.00000 2.10012 A67 2.14032 -0.00000 -0.00000 0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 -0.00000 0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 -0.00000 0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 -0.00000 0.00000 2.07635 A74 2.13693 -0.00000 -0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 0.00000 2.10088 A77 2.11991 -0.00000 -0.00000 0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 -0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 -0.00000 0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 0.00000 2.08109 A81 2.08277 -0.00000 -0.00000 0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 -0.00001 0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 0.00000 -0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 -0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 0.00000 0.00252 D9 3.11096 -0.00000 -0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 -0.00000 0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 -0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00001 0.04396 D14 -1.56237 -0.00000 -0.00002 -0.00000 -0.00002 -1.56239 D15 2.57521 -0.00000 -0.00002 -0.00000 -0.00002 2.57519 D16 0.53496 -0.00000 -0.00002 -0.00000 -0.00002 0.53494 D17 1.53886 -0.00000 -0.00002 -0.00000 -0.00002 1.53883 D18 -0.60675 -0.00000 -0.00002 -0.00000 -0.00003 -0.60678 D19 -2.64700 -0.00000 -0.00002 -0.00000 -0.00003 -2.64703 D20 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D21 3.13316 0.00000 -0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 0.00000 -0.00000 0.00000 -0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 0.00000 0.00266 D25 3.13313 0.00000 -0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00001 -0.00000 0.00000 -3.12469 D28 0.01361 0.00000 -0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92598 -0.00000 -0.00001 -0.00000 -0.00001 0.92597 D31 3.04230 -0.00000 -0.00001 -0.00000 -0.00001 3.04229 D32 -1.12733 -0.00000 -0.00001 -0.00000 -0.00001 -1.12734 D33 3.05457 -0.00000 -0.00001 -0.00000 -0.00001 3.05457 D34 -1.11229 -0.00000 -0.00001 -0.00000 -0.00001 -1.11230 D35 1.00126 -0.00000 -0.00001 -0.00000 -0.00001 1.00125 D36 -1.14022 0.00000 -0.00001 -0.00000 -0.00001 -1.14023 D37 0.97610 0.00000 -0.00001 -0.00000 -0.00001 0.97609 D38 3.08965 -0.00000 -0.00001 -0.00000 -0.00001 3.08964 D39 -1.05364 -0.00000 -0.00000 0.00000 -0.00000 -1.05364 D40 1.07467 -0.00000 -0.00000 0.00000 -0.00000 1.07467 D41 3.13903 0.00000 -0.00000 -0.00000 -0.00000 3.13902 D42 3.11896 -0.00000 -0.00000 0.00000 -0.00000 3.11896 D43 -1.03592 -0.00000 -0.00000 0.00000 -0.00000 -1.03592 D44 1.02844 0.00000 -0.00000 0.00000 -0.00000 1.02844 D45 1.01283 -0.00000 -0.00000 0.00000 -0.00000 1.01282 D46 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D47 -1.07770 0.00000 -0.00000 0.00000 -0.00000 -1.07770 D48 -0.01222 0.00000 0.00000 -0.00000 0.00000 -0.01221 D49 -3.13832 -0.00000 0.00000 -0.00000 0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 -0.00000 0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 -0.00000 0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 -0.00000 0.00000 -2.11173 D53 1.04535 0.00000 0.00000 -0.00000 0.00000 1.04535 D54 1.00706 0.00000 -0.00000 -0.00000 -0.00000 1.00706 D55 3.10212 0.00000 -0.00000 -0.00000 -0.00000 3.10211 D56 -1.09028 0.00000 -0.00000 -0.00000 -0.00000 -1.09028 D57 -1.13064 -0.00000 -0.00000 -0.00000 -0.00000 -1.13064 D58 0.96442 -0.00000 -0.00000 -0.00000 -0.00000 0.96442 D59 3.05521 -0.00000 -0.00000 -0.00000 -0.00000 3.05521 D60 3.08671 -0.00000 -0.00000 -0.00000 -0.00000 3.08671 D61 -1.10142 -0.00000 -0.00000 -0.00000 -0.00000 -1.10142 D62 0.98937 0.00000 -0.00000 -0.00000 -0.00000 0.98937 D63 2.36311 0.00000 0.00001 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-3.13370 D82 -0.00063 0.00000 -0.00000 -0.00000 -0.00000 -0.00063 D83 0.00677 -0.00000 -0.00000 -0.00000 -0.00000 0.00677 D84 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D85 0.00620 0.00000 0.00000 -0.00000 -0.00000 0.00619 D86 3.13855 0.00000 0.00000 -0.00000 0.00000 3.13855 D87 -3.11731 -0.00000 -0.00000 -0.00000 -0.00000 -3.11731 D88 0.01504 -0.00000 -0.00000 -0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 -0.00000 0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 -0.00000 0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 -0.00000 -0.00000 -0.00000 0.00646 D92 -3.13172 -0.00000 -0.00000 -0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D94 0.00337 -0.00000 -0.00000 0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 -0.00000 0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 -0.00000 0.00000 0.00000 -3.12661 D102 0.01488 -0.00000 -0.00000 0.00000 0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 -0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 -0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 -0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.057575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976230 6.694770 2 9 0 -1.996085 10.814594 2.800339 3 9 0 2.385671 9.362121 -0.037220 4 8 0 1.081142 8.426680 4.478196 5 7 0 1.112116 11.203152 5.091037 6 7 0 2.121018 10.930790 5.943355 7 7 0 2.693683 12.620078 4.554213 8 7 0 -0.489479 7.380935 6.490352 9 7 0 3.765181 4.212904 11.971173 10 6 0 3.042578 11.805243 5.581974 11 6 0 1.470631 12.207262 4.271770 12 6 0 -0.110445 10.433807 5.115693 13 6 0 -0.055380 9.193670 4.183584 14 6 0 -1.352721 8.342379 4.378588 15 6 0 -1.365414 7.118363 3.455846 16 6 0 -1.475688 7.893891 5.808075 17 6 0 -2.183915 7.277347 8.050178 18 6 0 -0.864558 7.032014 7.769083 19 6 0 2.980340 4.693051 11.260704 20 6 0 0.123025 6.437693 8.679483 21 6 0 -0.115299 6.360940 10.059320 22 6 0 0.815492 5.787381 10.908880 23 6 0 2.015231 5.282802 10.387685 24 6 0 2.268812 5.360826 9.012042 25 6 0 1.328264 5.933744 8.171156 26 6 0 0.068225 9.646934 2.734244 27 6 0 1.184630 9.290383 1.977402 28 6 0 1.298765 9.721224 0.664966 29 6 0 0.334481 10.506829 0.054042 30 6 0 -0.784010 10.869550 0.796801 31 6 0 -0.896216 10.438666 2.108266 32 1 0 3.999151 11.859975 6.084409 33 1 0 0.817768 12.603225 3.506328 34 1 0 0.899803 7.981510 5.328987 35 1 0 -2.211592 8.976514 4.141974 36 1 0 -2.733923 7.069917 8.956936 37 1 0 -1.029198 6.767755 10.479552 38 1 0 0.623802 5.734943 11.975140 39 1 0 3.197306 4.970252 8.609493 40 1 0 1.519216 5.987930 7.105247 41 1 0 1.957971 8.676788 2.422369 42 1 0 0.457835 10.824853 -0.975043 43 1 0 -1.571154 11.482236 0.371393 44 1 0 -0.941234 11.084643 4.838248 45 1 0 -0.252092 10.109418 6.148102 46 1 0 -0.484095 6.498937 3.637846 47 1 0 -2.259493 6.516009 3.635509 48 1 0 -1.365086 7.426621 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440876 3.880618 5.595566 2.843472 0.000000 6 N 5.929227 5.180983 6.188541 3.081980 1.348521 7 N 7.626365 5.322572 5.638298 4.493401 2.190254 8 N 2.553722 5.260805 7.402755 2.758479 4.374075 9 N 9.342943 12.683797 13.138454 9.005814 10.160639 10 C 7.209971 5.840120 6.162443 4.059586 2.080916 11 C 6.591073 4.015315 5.243998 3.806194 1.344607 12 C 4.083912 3.010233 5.825085 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874931 2.437359 3.842789 15 C 3.712598 3.806515 5.595230 2.956777 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261699 17 C 1.713113 6.333104 9.520158 4.973995 5.918808 18 C 2.540692 6.346392 8.771075 4.069494 5.336438 19 C 8.183349 11.567881 12.239156 7.971785 9.161685 20 C 3.979761 7.629694 9.468514 4.746038 6.046887 21 C 4.695407 8.721536 10.825990 6.070231 7.045381 22 C 6.069392 9.946169 11.621589 6.956305 7.953984 23 C 6.759371 10.210740 11.200746 6.758591 7.995039 24 C 6.292599 9.301516 9.895108 5.600516 7.130568 25 C 4.977811 7.982461 8.958199 4.462484 6.107415 26 C 5.260604 2.372589 3.623905 2.357199 3.010979 27 C 6.418347 3.621795 2.346560 2.647766 3.654952 28 C 7.588036 4.075698 1.342902 4.032856 4.671302 29 C 7.834919 3.615025 2.350759 4.945468 5.144016 30 C 6.921815 2.342287 3.607605 4.795734 4.706065 31 C 5.601524 1.352775 4.066060 3.684372 3.676243 32 H 7.996709 6.915258 6.805654 4.783536 3.123007 33 H 6.773492 3.408136 5.051713 4.296210 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237388 35 H 2.843253 2.285819 6.224884 3.355214 4.111652 36 H 2.447841 7.243665 10.599966 6.037768 6.842574 37 H 4.419284 8.733962 11.357577 6.574332 7.300278 38 H 6.766167 10.809423 12.671124 7.978645 8.805148 39 H 7.118211 9.740324 9.732055 5.787284 7.454970 40 H 4.921872 7.361132 7.946744 3.611206 5.605472 41 H 6.555466 4.510836 2.588857 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112980 43 H 7.363312 2.554622 4.507585 5.765148 5.436255 44 H 4.147552 2.310565 6.148623 3.359227 2.072243 45 H 3.493718 3.840092 6.765682 2.719873 2.043209 46 H 4.204663 4.648917 5.471699 2.621517 5.175838 47 H 3.462405 4.386881 6.570148 3.939623 5.954463 48 H 4.608775 3.468553 4.877591 3.357382 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440199 6.428823 0.000000 9 N 9.174304 11.262326 7.627447 0.000000 10 C 1.320809 1.357195 5.733678 9.949252 0.000000 11 C 2.201494 1.321381 5.661940 11.333822 2.085491 12 C 2.431346 3.599747 3.369477 10.035822 3.469843 13 C 3.294100 4.408514 2.965742 10.002563 4.286392 14 C 4.605999 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924706 3.169295 10.357388 6.776256 16 C 4.709283 6.425937 1.304313 8.888203 5.980344 17 C 6.026508 8.034769 2.305407 7.756078 7.342349 18 C 5.239027 7.363622 1.377528 6.858529 6.544682 19 C 8.241482 10.387346 6.482332 1.162447 9.101380 20 C 5.627282 7.864352 2.461131 5.389825 6.850470 21 C 6.544143 8.796215 3.730675 4.829841 7.723939 22 C 7.267428 9.518149 4.875013 3.508292 8.339694 23 C 7.187701 9.398155 5.085759 2.591224 8.166550 24 C 6.361068 8.529332 4.248286 3.509031 7.341293 25 C 5.528294 7.723582 2.867692 4.831147 6.642081 26 C 4.020029 4.364046 4.422005 11.336535 4.649154 27 C 4.392783 4.472591 5.178354 11.502848 4.771733 28 C 5.477275 5.047315 6.527625 12.816205 5.617917 29 C 6.168911 5.503017 7.202514 13.906876 6.291081 30 C 5.910156 5.410808 6.683838 13.779428 6.198078 31 C 4.904466 4.860925 5.358901 12.560480 5.426626 32 H 2.100159 2.150233 6.354084 9.653312 1.081882 33 H 3.230262 2.148814 6.155128 12.277554 3.145609 34 H 3.250703 5.033349 1.907764 8.156679 4.390492 35 H 5.082881 6.124315 3.320606 10.941214 6.138535 36 H 6.896264 8.924526 3.349373 7.712750 8.196440 37 H 6.916054 9.122454 4.071978 5.633673 8.120462 38 H 8.100673 10.332456 5.833659 3.490685 9.141749 39 H 6.617756 8.672875 4.888203 3.492414 7.477092 40 H 5.113123 7.202259 2.520598 5.645557 6.203396 41 H 4.183832 4.542639 4.921152 10.694481 4.576757 42 H 7.116293 6.228525 8.275874 14.908417 7.115935 43 H 6.706936 6.081078 7.445290 14.692670 6.967138 44 H 3.259189 3.956117 4.080561 10.965845 4.116205 45 H 2.519568 4.185868 2.760092 9.209534 3.748489 46 H 5.634120 6.957469 2.985756 9.629467 6.661376 47 H 6.633651 7.914394 3.468598 10.539653 7.738002 48 H 6.077379 6.932104 4.175958 11.318651 6.976908 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541779 1.563910 0.000000 15 C 5.882667 3.914359 2.559822 1.532915 0.000000 16 C 5.444832 2.965544 2.519061 1.503228 2.479231 17 C 7.206673 4.782648 4.811809 3.912256 4.669379 18 C 6.668395 4.379653 4.264192 3.667535 4.343078 19 C 10.372453 8.959375 8.919462 8.913839 9.256540 20 C 7.384572 5.359481 5.276396 4.929843 5.474043 21 C 8.377970 6.405288 6.523207 6.142314 6.763309 22 C 9.257176 7.483826 7.588863 7.339882 7.878806 23 C 9.254683 7.671066 7.620577 7.537464 7.927701 24 C 8.365462 6.824774 6.588366 6.593486 6.867885 25 C 7.387998 5.626394 5.333135 5.231900 5.558181 26 C 3.299395 2.514436 1.523585 2.534723 2.994946 27 C 3.722111 3.582389 2.532631 3.619746 3.661447 28 C 4.383943 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121835 5.093487 30 C 4.352963 4.392765 3.848346 4.420319 4.634647 31 C 3.662055 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211674 6.627658 7.626978 33 H 1.081165 2.856223 3.584150 4.860728 5.903604 34 H 4.393237 2.660800 1.921889 2.471305 3.063477 35 H 4.900342 2.736174 2.167519 1.093514 2.153953 36 H 8.125353 5.740517 5.871099 4.948549 5.668964 37 H 8.624032 6.561633 6.817081 6.309189 7.040484 38 H 10.097026 8.346883 8.551750 8.271213 8.857155 39 H 8.612291 7.279992 6.928629 7.069267 7.210608 40 H 6.834548 5.136141 4.614351 4.607181 4.787181 41 H 4.015225 3.823540 2.724450 3.859962 3.813352 42 H 5.519588 6.129675 5.434664 6.172694 6.057647 43 H 4.999106 5.073584 4.697649 5.095491 5.347856 44 H 2.719975 1.091225 2.188401 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732214 4.175421 46 H 6.066942 4.219815 2.782662 2.168291 1.092490 47 H 6.834399 4.707280 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157941 3.762353 2.485222 3.716716 1.401771 26 C 3.860733 6.240692 5.749565 10.282115 6.756338 27 C 4.868422 7.230354 6.545454 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899219 9.539435 30 C 5.869056 8.214325 7.959012 12.720563 9.088495 31 C 4.527720 6.852621 6.606900 11.480718 7.760640 32 H 6.766095 7.943239 7.057125 8.899259 7.152616 33 H 5.721521 7.617195 7.213854 11.286183 8.078242 34 H 2.424904 4.172534 3.157306 7.094213 3.769958 35 H 2.118849 4.261689 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825995 2.737684 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183241 5.881586 4.632050 2.674479 3.407269 40 H 3.779523 4.033444 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916736 10.609861 43 H 6.514817 8.776122 8.661961 13.615661 9.866206 44 H 3.377440 5.133834 5.001947 9.873152 6.122244 45 H 2.553696 3.920518 3.531729 8.119381 4.475507 46 H 2.763882 4.792075 4.182826 8.565717 5.078430 47 H 2.689415 4.480474 4.393010 9.429880 5.578907 48 H 3.434330 5.703754 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030453 9.070790 9.022840 7.913536 6.703394 27 C 8.694185 9.600968 9.353260 8.130377 7.046294 28 C 10.076953 10.983918 10.711872 9.467193 8.407662 29 C 10.839570 11.846184 11.700408 10.510411 9.369539 30 C 10.323225 11.429829 11.446945 10.351615 9.121677 31 C 8.969779 10.100257 10.178813 9.135862 7.874089 32 H 7.935238 8.383771 8.106377 7.335125 6.827033 33 H 9.098266 10.062481 10.118082 9.212533 8.154950 34 H 5.102228 5.996375 5.841030 4.723035 3.529143 35 H 6.800783 8.069996 8.397527 7.540874 6.166307 36 H 2.928326 4.248921 5.272124 5.286907 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245279 9.037412 8.658446 7.383497 6.400733 42 H 11.916886 12.912462 12.737794 11.527233 10.408341 43 H 11.054552 12.213357 12.313458 11.264006 10.001435 44 H 7.089085 8.246190 8.555600 7.777341 6.541457 45 H 5.419172 6.518032 6.812565 6.091489 4.901686 46 H 6.433536 7.420456 7.299722 6.144573 4.914773 47 H 6.773991 7.930218 8.086158 7.123700 5.812326 48 H 7.826130 8.928373 8.927832 7.816199 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619015 5.602842 6.421581 7.185133 7.198497 33 H 3.146042 3.667032 4.075614 4.067766 3.593447 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039581 4.996677 5.053270 4.100214 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335694 9.140637 10.510399 11.159370 10.518578 38 H 10.050198 10.625933 12.011080 12.843954 12.381493 39 H 8.135173 8.166947 9.449429 10.585140 10.568384 40 H 5.882121 6.108432 7.447369 8.458341 8.302503 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928771 4.984971 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321361 3.651560 4.732837 5.438466 5.221469 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187417 3.923985 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464863 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021864 4.968810 0.000000 35 H 2.829146 7.117636 4.768030 3.475603 0.000000 36 H 7.850471 8.748163 8.540558 5.215072 5.204978 37 H 9.141755 8.398350 9.278461 5.632279 6.814805 38 H 11.035880 9.143835 10.905581 7.021010 8.939001 39 H 9.430080 7.381551 9.485081 5.010779 8.078678 40 H 7.114294 6.455471 7.563490 2.741009 5.624193 41 H 3.368866 5.263994 4.229886 3.170420 4.520192 42 H 3.389600 7.965441 4.834754 6.929699 6.060203 43 H 2.135722 7.988087 4.097730 6.552744 4.572317 44 H 2.805728 5.153781 2.678468 3.641384 2.557893 45 H 4.104092 4.597997 3.787168 2.554566 3.024511 46 H 4.246283 7.404451 6.242954 2.640673 3.062152 47 H 4.424730 8.586368 6.822054 3.872559 2.512546 48 H 3.062970 7.870799 5.724469 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305591 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802601 10.084141 7.318119 5.417732 42 H 11.087428 12.242510 13.915529 11.560466 9.476995 43 H 9.722763 11.166688 13.133779 11.533015 9.224022 44 H 6.024562 7.104053 9.055598 8.290692 6.096686 45 H 4.825722 5.525582 7.338773 6.660917 4.586973 46 H 5.803486 6.868649 8.445211 6.372351 4.036986 47 H 5.371171 6.958299 8.858493 7.543642 5.157188 48 H 6.700473 8.105879 9.917539 8.081716 5.697197 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476564 5.984917 4.528540 0.000000 45 H 4.562664 7.194097 6.082345 1.772483 0.000000 46 H 3.490575 6.393710 6.056788 4.762209 4.403497 47 H 4.891593 6.870750 5.982615 4.904774 4.822382 48 H 3.550471 5.129569 4.542700 4.412416 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696910029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000023 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000040 -0.000005 0.000011 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2935 2796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2917 875. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000000506 0.000000164 2 9 0.000000307 0.000000999 0.000000607 3 9 -0.000000227 0.000000559 -0.000000000 4 8 -0.000000116 0.000000010 -0.000000052 5 7 0.000000539 -0.000000128 0.000000373 6 7 0.000000638 -0.000000547 0.000000315 7 7 0.000000776 -0.000000368 0.000000579 8 7 -0.000000031 -0.000000001 -0.000000100 9 7 -0.000000404 -0.000001977 -0.000001013 10 6 0.000000736 -0.000000591 0.000000388 11 6 0.000000717 0.000000072 0.000000606 12 6 0.000000353 0.000000192 0.000000401 13 6 0.000000093 0.000000268 0.000000186 14 6 -0.000000148 0.000000551 0.000000084 15 6 -0.000000458 0.000000771 -0.000000128 16 6 -0.000000287 0.000000419 -0.000000027 17 6 -0.000000084 0.000000012 -0.000000122 18 6 -0.000000165 -0.000000165 -0.000000062 19 6 -0.000000413 -0.000001628 -0.000000929 20 6 -0.000000215 -0.000000560 -0.000000377 21 6 -0.000000111 -0.000000646 -0.000000408 22 6 -0.000000236 -0.000001103 -0.000000503 23 6 -0.000000322 -0.000001284 -0.000000713 24 6 -0.000000390 -0.000001073 -0.000000791 25 6 -0.000000436 -0.000000785 -0.000000570 26 6 0.000000039 0.000000569 0.000000206 27 6 -0.000000096 0.000000470 0.000000077 28 6 -0.000000106 0.000000684 0.000000145 29 6 0.000000029 0.000000987 0.000000375 30 6 0.000000153 0.000001109 0.000000530 31 6 0.000000172 0.000000863 0.000000427 32 1 0.000000769 -0.000000926 0.000000340 33 1 0.000000747 0.000000238 0.000000733 34 1 -0.000000125 -0.000000105 -0.000000148 35 1 0.000000002 0.000000774 0.000000264 36 1 -0.000000053 0.000000001 -0.000000049 37 1 0.000000022 -0.000000621 -0.000000228 38 1 -0.000000114 -0.000001254 -0.000000521 39 1 -0.000000534 -0.000001217 -0.000000872 40 1 -0.000000429 -0.000000560 -0.000000545 41 1 -0.000000209 0.000000207 -0.000000092 42 1 0.000000015 0.000001162 0.000000406 43 1 0.000000257 0.000001356 0.000000689 44 1 0.000000495 0.000000361 0.000000568 45 1 0.000000410 0.000000059 0.000000345 46 1 -0.000000565 0.000000505 -0.000000303 47 1 -0.000000565 0.000000908 -0.000000180 48 1 -0.000000464 0.000000928 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000025 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= -2.55D-11 DEPred=-3.06D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00185 0.00296 0.00325 0.00408 0.00716 Eigenvalues --- 0.00831 0.00960 0.01099 0.01398 0.01640 Eigenvalues --- 0.01808 0.01921 0.02051 0.02072 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02240 Eigenvalues --- 0.02251 0.02262 0.02275 0.02296 0.02424 Eigenvalues --- 0.02487 0.02502 0.03246 0.04641 0.04692 Eigenvalues --- 0.04935 0.05122 0.05488 0.05553 0.05596 Eigenvalues --- 0.05763 0.05978 0.06750 0.06875 0.07385 Eigenvalues --- 0.07440 0.08572 0.08594 0.09833 0.12755 Eigenvalues --- 0.15122 0.15586 0.15790 0.15864 0.15957 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16011 Eigenvalues --- 0.16021 0.16078 0.16160 0.16914 0.18386 Eigenvalues --- 0.19026 0.19388 0.20820 0.22007 0.22168 Eigenvalues --- 0.22369 0.22959 0.23243 0.23483 0.23954 Eigenvalues --- 0.24419 0.24660 0.24859 0.24931 0.25015 Eigenvalues --- 0.25093 0.25352 0.25805 0.26198 0.27359 Eigenvalues --- 0.27843 0.29560 0.29798 0.30301 0.31257 Eigenvalues --- 0.32702 0.33562 0.34450 0.34507 0.34525 Eigenvalues --- 0.34646 0.34692 0.34818 0.35338 0.35412 Eigenvalues --- 0.35421 0.35475 0.35490 0.35499 0.35658 Eigenvalues --- 0.35725 0.35966 0.35982 0.36520 0.36847 Eigenvalues --- 0.40247 0.40431 0.41121 0.42007 0.42452 Eigenvalues --- 0.42999 0.44539 0.45512 0.45993 0.46750 Eigenvalues --- 0.46857 0.46964 0.47560 0.47762 0.48107 Eigenvalues --- 0.48470 0.48726 0.49267 0.50974 0.51855 Eigenvalues --- 0.52501 0.54048 0.54402 0.56559 0.59598 Eigenvalues --- 0.63127 0.68229 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.98427147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84754583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 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0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.609950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976214 6.694762 2 9 0 -1.996082 10.814593 2.800344 3 9 0 2.385680 9.362134 -0.037215 4 8 0 1.081145 8.426675 4.478196 5 7 0 1.112112 11.203154 5.091037 6 7 0 2.121028 10.930786 5.943335 7 7 0 2.693658 12.620103 4.554215 8 7 0 -0.489477 7.380930 6.490349 9 7 0 3.765176 4.212906 11.971179 10 6 0 3.042575 11.805252 5.581957 11 6 0 1.470605 12.207282 4.271783 12 6 0 -0.110444 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365407 7.118359 3.455841 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183917 7.277332 8.050171 18 6 0 -0.864559 7.032006 7.769079 19 6 0 2.980336 4.693052 11.260708 20 6 0 0.123024 6.437689 8.679482 21 6 0 -0.115280 6.360985 10.059324 22 6 0 0.815510 5.787427 10.908887 23 6 0 2.015227 5.282801 10.387688 24 6 0 2.268789 5.360778 9.012038 25 6 0 1.328242 5.933695 8.171150 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977405 28 6 0 1.298772 9.721234 0.664971 29 6 0 0.334488 10.506839 0.054049 30 6 0 -0.784004 10.869556 0.796807 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999155 11.859985 6.084378 33 1 0 0.817728 12.603252 3.506358 34 1 0 0.899806 7.981503 5.328986 35 1 0 -2.211589 8.976507 4.141969 36 1 0 -2.733926 7.069895 8.956926 37 1 0 -1.029161 6.767839 10.479558 38 1 0 0.623837 5.735027 11.975151 39 1 0 3.197267 4.970169 8.609486 40 1 0 1.519179 5.987846 7.105236 41 1 0 1.957977 8.676792 2.422371 42 1 0 0.457843 10.824867 -0.975035 43 1 0 -1.571149 11.482243 0.371400 44 1 0 -0.941238 11.084631 4.838259 45 1 0 -0.252084 10.109407 6.148107 46 1 0 -0.484088 6.498933 3.637843 47 1 0 -2.259486 6.516004 3.635499 48 1 0 -1.365074 7.426618 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440883 3.880609 5.595560 2.843478 0.000000 6 N 5.929245 5.180974 6.188512 3.081974 1.348521 7 N 7.626370 5.322555 5.638301 4.493419 2.190254 8 N 2.553723 5.260802 7.402755 2.758478 4.374077 9 N 9.342942 12.683792 13.138458 9.005813 10.160643 10 C 7.209985 5.840106 6.162420 4.059591 2.080916 11 C 6.591072 4.015300 5.244015 3.806215 1.344607 12 C 4.083915 3.010232 5.825084 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712597 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520159 4.973995 5.918814 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567877 12.239159 7.971784 9.161688 20 C 3.979761 7.629690 9.468515 4.746037 6.046890 21 C 4.695408 8.721516 10.825978 6.070215 7.045350 22 C 6.069392 9.946151 11.621579 6.956291 7.953958 23 C 6.759370 10.210735 11.200749 6.758591 7.995042 24 C 6.292597 9.301525 9.895124 5.600531 7.130603 25 C 4.977808 7.982472 8.958215 4.462502 6.107455 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921815 2.342287 3.607605 4.795735 4.706055 31 C 5.601524 1.352775 4.066060 3.684372 3.676234 32 H 7.996728 6.915244 6.805619 4.783536 3.123007 33 H 6.773483 3.408120 5.051755 4.296238 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599967 6.037769 6.842582 37 H 4.419285 8.733927 11.357553 6.574304 7.300220 38 H 6.766168 10.809397 12.671106 7.978624 8.805103 39 H 7.118208 9.740344 9.732084 5.787311 7.455028 40 H 4.921867 7.361158 7.946776 3.611247 5.605545 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147546 2.310566 6.148627 3.359228 2.072243 45 H 3.493727 3.840096 6.765680 2.719870 2.043210 46 H 4.204660 4.648920 5.471703 2.621514 5.175840 47 H 3.462403 4.386883 6.570148 3.939621 5.954464 48 H 4.608775 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428834 0.000000 9 N 9.174314 11.262348 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949273 0.000000 11 C 2.201495 1.321381 5.661946 11.333834 2.085491 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294093 4.408519 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044542 5.723481 15 C 5.733887 6.924711 3.169296 10.357389 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026528 8.034778 2.305407 7.756076 7.342368 18 C 5.239041 7.363633 1.377528 6.858528 6.544698 19 C 8.241492 10.387367 6.482331 1.162447 9.101401 20 C 5.627294 7.864365 2.461130 5.389824 6.850487 21 C 6.544121 8.796188 3.730669 4.829842 7.723918 22 C 7.267408 9.518128 4.875010 3.508292 8.339678 23 C 7.187711 9.398174 5.085758 2.591224 8.166570 24 C 6.361112 8.529390 4.248289 3.509031 7.341352 25 C 5.528344 7.723641 2.867697 4.831147 6.642142 26 C 4.020012 4.364045 4.422004 11.336533 4.649141 27 C 4.392760 4.472595 5.178354 11.502849 4.771716 28 C 5.477249 5.047314 6.527625 12.816207 5.617894 29 C 6.168886 5.503005 7.202513 13.906876 6.291055 30 C 5.910136 5.410791 6.683837 13.779427 6.198055 31 C 4.904451 4.860912 5.358899 12.560478 5.426609 32 H 2.100159 2.150233 6.354098 9.653341 1.081882 33 H 3.230262 2.148814 6.155131 12.277563 3.145609 34 H 3.250704 5.033367 1.907763 8.156678 4.390502 35 H 5.082883 6.124312 3.320606 10.941213 6.138534 36 H 6.896288 8.924537 3.349372 7.712745 8.196463 37 H 6.916005 9.122394 4.071968 5.633674 8.120410 38 H 8.100636 10.332412 5.833654 3.490685 9.141711 39 H 6.617824 8.672966 4.888210 3.492413 7.477180 40 H 5.113207 7.202357 2.520609 5.645557 6.203494 41 H 4.183810 4.542652 4.921153 10.694484 4.576745 42 H 7.116267 6.228511 8.275874 14.908419 7.115907 43 H 6.706917 6.081056 7.445288 14.692668 6.967114 44 H 3.259193 3.956113 4.080550 10.965833 4.116206 45 H 2.519574 4.185867 2.760086 9.209521 3.748492 46 H 5.634114 6.957480 2.985756 9.629468 6.661378 47 H 6.633650 7.914399 3.468601 10.539657 7.738003 48 H 6.077369 6.932106 4.175958 11.318651 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206674 4.782647 4.811809 3.912256 4.669379 18 C 6.668399 4.379648 4.264189 3.667535 4.343078 19 C 10.372464 8.959367 8.919459 8.913839 9.256541 20 C 7.384577 5.359474 5.276393 4.929843 5.474045 21 C 8.377938 6.405254 6.523188 6.142308 6.763315 22 C 9.257150 7.483796 7.588847 7.339878 7.878812 23 C 9.254692 7.671058 7.620574 7.537463 7.927702 24 C 8.365508 6.824790 6.588378 6.593490 6.867881 25 C 7.388046 5.626415 5.333150 5.231905 5.558176 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654220 29 C 4.687382 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856222 3.584164 4.860731 5.903616 34 H 4.393255 2.660799 1.921889 2.471306 3.063476 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125355 5.740518 5.871100 4.948550 5.668963 37 H 8.623968 6.561577 6.817049 6.309177 7.040492 38 H 10.096979 8.346840 8.551726 8.271206 8.857164 39 H 8.612365 7.280025 6.928652 7.069274 7.210601 40 H 6.834632 5.136189 4.614385 4.607191 4.787168 41 H 4.015248 3.823539 2.724450 3.859963 3.813352 42 H 5.519589 6.129675 5.434664 6.172694 6.057648 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025830 2.501382 3.715934 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230355 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740506 29 C 6.573663 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214324 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766107 7.943264 7.057146 8.899288 7.152639 33 H 5.721520 7.617187 7.213852 11.286191 8.078242 34 H 2.424906 4.172536 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881580 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748416 6.894351 42 H 7.638045 10.050784 9.622581 13.916737 10.609860 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133825 5.001935 9.873140 6.122231 45 H 2.553699 3.920520 3.531724 8.119368 4.475498 46 H 2.763881 4.792073 4.182826 8.565718 5.078431 47 H 2.689416 4.480475 4.393013 9.429883 5.578911 48 H 3.434330 5.703755 5.399355 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030436 9.070775 9.022838 7.913549 6.703409 27 C 8.694171 9.600956 9.353261 8.130392 7.046310 28 C 10.076939 10.983906 10.711873 9.467209 8.407678 29 C 10.839554 11.846170 11.700408 10.510425 9.369554 30 C 10.323208 11.429813 11.446943 10.351627 9.121691 31 C 8.969760 10.100241 10.178810 9.135874 7.874102 32 H 7.935224 8.383761 8.106404 7.335192 6.827101 33 H 9.098229 10.062451 10.118088 9.212574 8.154993 34 H 5.102213 5.996363 5.841028 4.723048 3.529160 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245266 9.037401 8.658448 7.383513 6.400751 42 H 11.916871 12.912449 12.737795 11.527247 10.408356 43 H 11.054534 12.213341 12.313456 11.264017 10.001448 44 H 7.089045 8.246154 8.555587 7.777351 6.541471 45 H 5.419133 6.517998 6.812552 6.091500 4.901705 46 H 6.433543 7.420463 7.299723 6.144567 4.914765 47 H 6.774007 7.930232 8.086161 7.123692 5.812315 48 H 7.826134 8.928377 8.927832 7.816196 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421550 7.185100 7.198470 33 H 3.146063 3.667068 4.075649 4.067789 3.593454 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294858 8.306590 9.594205 10.024419 9.210166 37 H 8.335664 9.140610 10.510372 11.159341 10.518547 38 H 10.050176 10.625913 12.011060 12.843933 12.381469 39 H 8.135198 8.166974 9.449456 10.585165 10.568407 40 H 5.882153 6.108466 7.447401 8.458371 8.302531 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021872 4.968831 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850472 8.748193 8.540550 5.215073 5.204980 37 H 9.141723 8.398305 9.278392 5.632253 6.814791 38 H 11.035856 9.143801 10.905530 7.020992 8.938992 39 H 9.430103 7.381650 9.485151 5.010802 8.078686 40 H 7.114323 6.455575 7.563568 2.741050 5.624204 41 H 3.368866 5.263973 4.229927 3.170421 4.520192 42 H 3.389600 7.965405 4.834776 6.929700 6.060201 43 H 2.135722 7.988059 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678457 3.641382 2.557889 45 H 4.104094 4.598001 3.787162 2.554562 3.024519 46 H 4.246286 7.404450 6.242974 2.640671 3.062152 47 H 4.424730 8.586369 6.822061 3.872559 2.512545 48 H 3.062972 7.870789 5.724483 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802577 10.084123 7.318148 5.417768 42 H 11.087428 12.242482 13.915508 11.560492 9.477024 43 H 9.722763 11.166656 13.133754 11.533038 9.224049 44 H 6.024554 7.103990 9.055548 8.290719 6.096725 45 H 4.825727 5.525522 7.338725 6.660944 4.587018 46 H 5.803483 6.868659 8.445221 6.372341 4.036967 47 H 5.371171 6.958322 8.858514 7.543626 5.157163 48 H 6.700472 8.105884 9.917545 8.081711 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393714 6.056792 4.762206 4.403496 47 H 4.891593 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694984998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000038 0.000003 -0.000009 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 0.000000477 0.000000212 2 9 0.000000313 0.000000986 0.000000589 3 9 -0.000000226 0.000000562 0.000000001 4 8 -0.000000075 -0.000000013 -0.000000029 5 7 0.000000458 -0.000000217 0.000000581 6 7 0.000000481 -0.000000410 0.000000228 7 7 0.000001030 -0.000000376 0.000000703 8 7 -0.000000158 0.000000039 -0.000000309 9 7 -0.000000476 -0.000001933 -0.000001081 10 6 0.000000693 -0.000000509 0.000000297 11 6 0.000000735 -0.000000108 0.000000567 12 6 0.000000478 0.000000189 0.000000402 13 6 0.000000003 0.000000368 0.000000160 14 6 -0.000000127 0.000000556 0.000000094 15 6 -0.000000457 0.000000747 -0.000000120 16 6 -0.000000086 0.000000232 0.000000137 17 6 -0.000000210 0.000000099 0.000000004 18 6 -0.000000205 -0.000000094 -0.000000342 19 6 -0.000000552 -0.000001540 -0.000001041 20 6 -0.000000177 -0.000000564 -0.000000388 21 6 -0.000000112 -0.000000796 -0.000000154 22 6 -0.000000041 -0.000001191 -0.000000612 23 6 -0.000000257 -0.000001319 -0.000000679 24 6 -0.000000429 -0.000001083 -0.000000488 25 6 -0.000000242 -0.000000738 -0.000000618 26 6 0.000000032 0.000000556 0.000000241 27 6 -0.000000080 0.000000436 0.000000089 28 6 -0.000000113 0.000000694 0.000000095 29 6 0.000000022 0.000000988 0.000000375 30 6 0.000000163 0.000001087 0.000000535 31 6 0.000000131 0.000000923 0.000000429 32 1 0.000000753 -0.000000915 0.000000343 33 1 0.000000691 0.000000297 0.000000635 34 1 -0.000000107 -0.000000093 -0.000000162 35 1 -0.000000000 0.000000798 0.000000273 36 1 -0.000000075 0.000000031 -0.000000024 37 1 -0.000000046 -0.000000640 -0.000000230 38 1 -0.000000150 -0.000001275 -0.000000578 39 1 -0.000000555 -0.000001162 -0.000000893 40 1 -0.000000423 -0.000000530 -0.000000570 41 1 -0.000000190 0.000000201 -0.000000082 42 1 0.000000013 0.000001157 0.000000419 43 1 0.000000265 0.000001348 0.000000685 44 1 0.000000523 0.000000404 0.000000568 45 1 0.000000388 -0.000000023 0.000000308 46 1 -0.000000585 0.000000520 -0.000000312 47 1 -0.000000572 0.000000901 -0.000000177 48 1 -0.000000468 0.000000929 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000051 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= -5.00D-12 DEPred=-1.61D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00182 0.00306 0.00324 0.00411 0.00721 Eigenvalues --- 0.00831 0.00957 0.01089 0.01401 0.01639 Eigenvalues --- 0.01808 0.01921 0.02048 0.02074 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02251 0.02262 0.02275 0.02296 0.02421 Eigenvalues --- 0.02487 0.02501 0.03243 0.04643 0.04694 Eigenvalues --- 0.04886 0.05116 0.05487 0.05555 0.05595 Eigenvalues --- 0.05725 0.05971 0.06751 0.06868 0.07377 Eigenvalues --- 0.07446 0.08561 0.08594 0.09816 0.12762 Eigenvalues --- 0.15158 0.15592 0.15765 0.15851 0.15958 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16162 0.16919 0.18313 Eigenvalues --- 0.19010 0.19397 0.20816 0.21997 0.22081 Eigenvalues --- 0.22352 0.22960 0.23246 0.23476 0.23960 Eigenvalues --- 0.24403 0.24664 0.24860 0.24931 0.25016 Eigenvalues --- 0.25092 0.25360 0.25806 0.26172 0.27401 Eigenvalues --- 0.27862 0.29565 0.29813 0.30330 0.31269 Eigenvalues --- 0.32714 0.33568 0.34445 0.34505 0.34523 Eigenvalues --- 0.34626 0.34693 0.34817 0.35338 0.35410 Eigenvalues --- 0.35420 0.35476 0.35489 0.35500 0.35658 Eigenvalues --- 0.35718 0.35967 0.36000 0.36522 0.36831 Eigenvalues --- 0.40251 0.40414 0.41066 0.41994 0.42456 Eigenvalues --- 0.42996 0.44536 0.45510 0.45986 0.46769 Eigenvalues --- 0.46843 0.46964 0.47563 0.47761 0.48106 Eigenvalues --- 0.48478 0.48767 0.49237 0.50918 0.51825 Eigenvalues --- 0.52479 0.54044 0.54387 0.56588 0.59597 Eigenvalues --- 0.63226 0.68236 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.68563541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81655447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 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2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 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0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.220321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976227 6.694771 2 9 0 -1.996084 10.814597 2.800339 3 9 0 2.385668 9.362112 -0.037220 4 8 0 1.081142 8.426684 4.478199 5 7 0 1.112119 11.203156 5.091034 6 7 0 2.121019 10.930796 5.943353 7 7 0 2.693688 12.620079 4.554208 8 7 0 -0.489478 7.380941 6.490355 9 7 0 3.765181 4.212901 11.971172 10 6 0 3.042580 11.805246 5.581972 11 6 0 1.470636 12.207263 4.271764 12 6 0 -0.110444 10.433812 5.115692 13 6 0 -0.055381 9.193673 4.183585 14 6 0 -1.352721 8.342383 4.378591 15 6 0 -1.365416 7.118367 3.455850 16 6 0 -1.475688 7.893895 5.808078 17 6 0 -2.183917 7.277340 8.050177 18 6 0 -0.864558 7.032013 7.769084 19 6 0 2.980340 4.693049 11.260703 20 6 0 0.123025 6.437692 8.679484 21 6 0 -0.115304 6.360929 10.059320 22 6 0 0.815487 5.787368 10.908879 23 6 0 2.015231 5.282800 10.387685 24 6 0 2.268817 5.360835 9.012043 25 6 0 1.328268 5.933753 8.171158 26 6 0 0.068225 9.646935 2.734245 27 6 0 1.184629 9.290380 1.977402 28 6 0 1.298763 9.721218 0.664965 29 6 0 0.334480 10.506822 0.054041 30 6 0 -0.784010 10.869547 0.796800 31 6 0 -0.896216 10.438666 2.108266 32 1 0 3.999153 11.859980 6.084408 33 1 0 0.817775 12.603223 3.506319 34 1 0 0.899803 7.981513 5.328990 35 1 0 -2.211593 8.976518 4.141977 36 1 0 -2.733927 7.069906 8.956933 37 1 0 -1.029207 6.767735 10.479551 38 1 0 0.623794 5.734922 11.975137 39 1 0 3.197314 4.970270 8.609495 40 1 0 1.519224 5.987948 7.105250 41 1 0 1.957969 8.676785 2.422370 42 1 0 0.457833 10.824844 -0.975045 43 1 0 -1.571154 11.482233 0.371391 44 1 0 -0.941232 11.084649 4.838246 45 1 0 -0.252090 10.109426 6.148102 46 1 0 -0.484098 6.498940 3.637850 47 1 0 -2.259495 6.516014 3.635513 48 1 0 -1.365087 7.426624 2.407483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440885 3.880617 5.595566 2.843470 0.000000 6 N 5.929234 5.180982 6.188543 3.081979 1.348521 7 N 7.626374 5.322573 5.638301 4.493400 2.190254 8 N 2.553722 5.260806 7.402752 2.758477 4.374076 9 N 9.342943 12.683798 13.138451 9.005813 10.160644 10 C 7.209978 5.840120 6.162448 4.059586 2.080917 11 C 6.591082 4.015315 5.243998 3.806192 1.344607 12 C 4.083921 3.010231 5.825086 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845406 3.002772 5.874929 2.437359 3.842789 15 C 3.712594 3.806515 5.595227 2.956778 5.049505 16 C 1.734743 4.224666 7.157740 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973996 5.918818 18 C 2.540691 6.346394 8.771073 4.069494 5.336444 19 C 8.183348 11.567883 12.239153 7.971785 9.161690 20 C 3.979761 7.629696 9.468512 4.746038 6.046894 21 C 4.695407 8.721542 10.825991 6.070234 7.045395 22 C 6.069392 9.946174 11.621590 6.956307 7.953997 23 C 6.759371 10.210742 11.200744 6.758591 7.995045 24 C 6.292600 9.301514 9.895102 5.600513 7.130566 25 C 4.977811 7.982459 8.958193 4.462480 6.107413 26 C 5.260606 2.372589 3.623905 2.357199 3.010979 27 C 6.418348 3.621794 2.346560 2.647766 3.654952 28 C 7.588036 4.075698 1.342902 4.032856 4.671302 29 C 7.834919 3.615025 2.350759 4.945468 5.144016 30 C 6.921817 2.342287 3.607605 4.795734 4.706065 31 C 5.601528 1.352775 4.066060 3.684372 3.676242 32 H 7.996715 6.915258 6.805660 4.783536 3.123007 33 H 6.773503 3.408136 5.051709 4.296207 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237388 35 H 2.843254 2.285819 6.224884 3.355215 4.111652 36 H 2.447840 7.243671 10.599965 6.037769 6.842587 37 H 4.419284 8.733970 11.357581 6.574337 7.300297 38 H 6.766166 10.809430 12.671126 7.978649 8.805165 39 H 7.118212 9.740320 9.732046 5.787278 7.454963 40 H 4.921872 7.361127 7.946734 3.611197 5.605461 41 H 6.555466 4.510836 2.588857 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112980 43 H 7.363315 2.554622 4.507585 5.765148 5.436255 44 H 4.147562 2.310564 6.148624 3.359227 2.072244 45 H 3.493727 3.840091 6.765682 2.719872 2.043209 46 H 4.204658 4.648916 5.471695 2.621518 5.175837 47 H 3.462398 4.386881 6.570144 3.939624 5.954462 48 H 4.608772 3.468553 4.877586 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428824 0.000000 9 N 9.174310 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733679 9.949258 0.000000 11 C 2.201494 1.321381 5.661941 11.333827 2.085491 12 C 2.431346 3.599748 3.369479 10.035826 3.469843 13 C 3.294100 4.408514 2.965742 10.002564 4.286393 14 C 4.605999 5.890921 2.475703 10.044542 5.723480 15 C 5.733891 6.924705 3.169295 10.357387 6.776257 16 C 4.709285 6.425939 1.304314 8.888203 5.980346 17 C 6.026518 8.034780 2.305407 7.756078 7.342360 18 C 5.239033 7.363628 1.377528 6.858529 6.544688 19 C 8.241488 10.387351 6.482332 1.162447 9.101385 20 C 5.627288 7.864358 2.461131 5.389824 6.850476 21 C 6.544158 8.796229 3.730676 4.829841 7.723954 22 C 7.267441 9.518163 4.875014 3.508291 8.339709 23 C 7.187707 9.398161 5.085759 2.591224 8.166556 24 C 6.361066 8.529328 4.248285 3.509031 7.341290 25 C 5.528291 7.723578 2.867691 4.831147 6.642077 26 C 4.020029 4.364047 4.422004 11.336535 4.649155 27 C 4.392785 4.472592 5.178352 11.502846 4.771735 28 C 5.477277 5.047318 6.527624 12.816204 5.617920 29 C 6.168912 5.503019 7.202512 13.906875 6.291084 30 C 5.910157 5.410810 6.683838 13.779429 6.198080 31 C 4.904466 4.860926 5.358901 12.560481 5.426628 32 H 2.100158 2.150233 6.354084 9.653318 1.081882 33 H 3.230262 2.148815 6.155129 12.277558 3.145610 34 H 3.250704 5.033349 1.907762 8.156679 4.390493 35 H 5.082881 6.124316 3.320606 10.941214 6.138535 36 H 6.896276 8.924540 3.349373 7.712750 8.196453 37 H 6.916074 9.122476 4.071979 5.633672 8.120483 38 H 8.100692 10.332475 5.833660 3.490684 9.141768 39 H 6.617748 8.672864 4.888203 3.492414 7.477081 40 H 5.113111 7.202246 2.520597 5.645556 6.203382 41 H 4.183835 4.542640 4.921150 10.694479 4.576760 42 H 7.116295 6.228527 8.275873 14.908416 7.115939 43 H 6.706936 6.081080 7.445290 14.692671 6.967140 44 H 3.259189 3.956118 4.080563 10.965850 4.116205 45 H 2.519567 4.185868 2.760094 9.209539 3.748488 46 H 5.634121 6.957469 2.985756 9.629465 6.661377 47 H 6.633651 7.914394 3.468599 10.539651 7.738003 48 H 6.077379 6.932103 4.175958 11.318649 6.976908 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965547 2.519061 1.503228 2.479230 17 C 7.206684 4.782657 4.811812 3.912256 4.669375 18 C 6.668402 4.379659 4.264193 3.667535 4.343075 19 C 10.372458 8.959379 8.919463 8.913839 9.256538 20 C 7.384578 5.359487 5.276397 4.929843 5.474041 21 C 8.377984 6.405299 6.523211 6.142315 6.763306 22 C 9.257190 7.483836 7.588867 7.339883 7.878803 23 C 9.254688 7.671071 7.620578 7.537464 7.927699 24 C 8.365459 6.824774 6.588364 6.593485 6.867886 25 C 7.387995 5.626393 5.333132 5.231899 5.558181 26 C 3.299394 2.514436 1.523585 2.534722 2.994945 27 C 3.722109 3.582389 2.532631 3.619745 3.661444 28 C 4.383943 4.722565 3.806927 4.766820 4.654215 29 C 4.687381 5.081693 4.350803 5.121834 5.093484 30 C 4.352963 4.392765 3.848346 4.420318 4.634644 31 C 3.662054 3.108387 2.562023 3.123648 3.613933 32 H 3.130444 4.456585 5.211675 6.627658 7.626979 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393237 2.660802 1.921889 2.471305 3.063477 35 H 4.900343 2.736174 2.167519 1.093514 2.153953 36 H 8.125367 5.740528 5.871102 4.948549 5.668958 37 H 8.624053 6.561648 6.817088 6.309191 7.040480 38 H 10.097044 8.346896 8.551755 8.271214 8.857152 39 H 8.612281 7.279987 6.928624 7.069266 7.210609 40 H 6.834536 5.136134 4.614345 4.607180 4.787183 41 H 4.015224 3.823540 2.724451 3.859961 3.813350 42 H 5.519588 6.129676 5.434664 6.172693 6.057643 43 H 4.999106 5.073584 4.697649 5.095491 5.347854 44 H 2.719976 1.091225 2.188402 2.810805 4.221652 45 H 3.299901 1.091403 2.176379 2.732214 4.175422 46 H 6.066941 4.219816 2.782662 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594633 2.534367 1.468798 4.227378 0.000000 21 C 4.719501 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403250 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942167 3.762423 2.451260 2.423766 25 C 4.157941 3.762354 2.485222 3.716716 1.401771 26 C 3.860733 6.240694 5.749565 10.282115 6.756338 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740505 29 C 6.573662 8.983879 8.545986 12.899218 9.539434 30 C 5.869056 8.214327 7.959013 12.720563 9.088496 31 C 4.527721 6.852625 6.606901 11.480719 7.760641 32 H 6.766097 7.943248 7.057130 8.899265 7.152621 33 H 5.721524 7.617206 7.213861 11.286187 8.078248 34 H 2.424904 4.172535 3.157306 7.094213 3.769958 35 H 2.118849 4.261690 4.330301 9.796966 5.699566 36 H 3.489615 1.080623 2.215166 6.603760 2.939191 37 H 4.825996 2.737683 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183241 5.881587 4.632050 2.674479 3.407269 40 H 3.779522 4.033445 2.685734 4.591232 2.151710 41 H 4.885278 7.126422 6.265723 9.748412 6.894348 42 H 7.638044 10.050785 9.622582 13.916734 10.609860 43 H 6.514818 8.776125 8.661963 13.615662 9.866207 44 H 3.377443 5.133845 5.001954 9.873157 6.122251 45 H 2.553700 3.920530 3.531737 8.119387 4.475515 46 H 2.763881 4.792069 4.182823 8.565714 5.078427 47 H 2.689414 4.480467 4.393007 9.429878 5.578905 48 H 3.434330 5.703751 5.399353 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030457 9.070793 9.022840 7.913533 6.703391 27 C 8.694188 9.600971 9.353259 8.130373 7.046289 28 C 10.076955 10.983920 10.711870 9.467189 8.407657 29 C 10.839573 11.846186 11.700408 10.510407 9.369534 30 C 10.323230 11.429832 11.446946 10.351612 9.121674 31 C 8.969783 10.100262 10.178814 9.135860 7.874086 32 H 7.935252 8.383785 8.106382 7.335120 6.827028 33 H 9.098279 10.062494 10.118088 9.212530 8.154947 34 H 5.102231 5.996378 5.841030 4.723033 3.529140 35 H 6.800785 8.069997 8.397527 7.540874 6.166307 36 H 2.928326 4.248921 5.272124 5.286908 4.290654 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245281 9.037413 8.658444 7.383492 6.400728 42 H 11.916889 12.912464 12.737793 11.527228 10.408336 43 H 11.054557 12.213362 12.313459 11.264003 10.001433 44 H 7.089097 8.246201 8.555606 7.777341 6.541457 45 H 5.419185 6.518044 6.812571 6.091490 4.901687 46 H 6.433531 7.420452 7.299720 6.144573 4.914772 47 H 6.773987 7.930213 8.086156 7.123701 5.812327 48 H 7.826128 8.928371 8.927831 7.816199 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619017 5.602846 6.421586 7.185137 7.198500 33 H 3.146040 3.667028 4.075610 4.067763 3.593445 34 H 3.193407 3.609348 4.993883 5.875531 5.631759 35 H 2.762017 4.039580 4.996677 5.053270 4.100214 36 H 7.294860 8.306589 9.594205 10.024420 9.210169 37 H 8.335701 9.140642 10.510404 11.159376 10.518585 38 H 10.050204 10.625937 12.011084 12.843959 12.381499 39 H 8.135167 8.166940 9.449421 10.585132 10.568378 40 H 5.882114 6.108423 7.447361 8.458333 8.302496 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928772 4.984972 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321360 3.651557 4.732833 5.438463 5.221466 47 H 4.004152 4.723180 5.635485 5.956694 5.402647 48 H 2.662881 3.187414 3.923981 4.232592 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464864 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431291 5.021865 4.968809 0.000000 35 H 2.829147 7.117636 4.768031 3.475603 0.000000 36 H 7.850475 8.748175 8.540572 5.215073 5.204979 37 H 9.141763 8.398371 9.278482 5.632283 6.814808 38 H 11.035886 9.143854 10.905598 7.021014 8.939003 39 H 9.430075 7.381538 9.485071 5.010774 8.078677 40 H 7.114288 6.455457 7.563478 2.741001 5.624192 41 H 3.368866 5.263999 4.229882 3.170419 4.520192 42 H 3.389600 7.965446 4.834751 6.929699 6.060203 43 H 2.135722 7.988090 4.097728 6.552744 4.572317 44 H 2.805728 5.153781 2.678470 3.641385 2.557894 45 H 4.104092 4.597995 3.787170 2.554567 3.024511 46 H 4.246282 7.404453 6.242951 2.640673 3.062152 47 H 4.424728 8.586369 6.822053 3.872559 2.512545 48 H 3.062967 7.870800 5.724466 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305589 0.000000 38 H 4.708081 2.456806 0.000000 39 H 6.301492 4.958979 4.305259 0.000000 40 H 4.763261 4.299823 4.957986 2.472733 0.000000 41 H 8.203442 8.802605 10.084143 7.318110 5.417722 42 H 11.087429 12.242516 13.915534 11.560458 9.476987 43 H 9.722767 11.166696 13.133785 11.533010 9.224016 44 H 6.024574 7.104069 9.055611 8.290688 6.096680 45 H 4.825736 5.525600 7.338787 6.660913 4.586967 46 H 5.803479 6.868643 8.445206 6.372352 4.036988 47 H 5.371162 6.958291 8.858487 7.543645 5.157194 48 H 6.700468 8.105877 9.917536 8.081716 5.697197 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490572 6.393706 6.056786 4.762210 4.403498 47 H 4.891591 6.870745 5.982612 4.904774 4.822384 48 H 3.550469 5.129564 4.542697 4.412416 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694613471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000045 -0.000005 0.000011 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1361 252. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000453 0.000000131 2 9 0.000000312 0.000000987 0.000000572 3 9 -0.000000224 0.000000577 -0.000000028 4 8 -0.000000029 0.000000052 -0.000000376 5 7 0.000000578 0.000000088 0.000000139 6 7 0.000000750 -0.000000519 0.000000642 7 7 0.000000538 -0.000000405 0.000000395 8 7 -0.000000243 -0.000000028 -0.000000069 9 7 -0.000000441 -0.000001945 -0.000001055 10 6 0.000000705 -0.000000782 0.000000409 11 6 0.000000707 0.000000157 0.000000712 12 6 0.000000422 -0.000000044 0.000000302 13 6 0.000000124 0.000000470 0.000000140 14 6 -0.000000103 0.000000463 0.000000098 15 6 -0.000000449 0.000000729 -0.000000090 16 6 -0.000000166 0.000000437 -0.000000113 17 6 0.000000061 0.000000137 -0.000000205 18 6 -0.000000107 -0.000000348 0.000000220 19 6 -0.000000269 -0.000001736 -0.000000784 20 6 -0.000000225 -0.000000508 -0.000000368 21 6 -0.000000151 -0.000000702 -0.000000649 22 6 -0.000000197 -0.000001056 -0.000000550 23 6 -0.000000417 -0.000001234 -0.000000702 24 6 -0.000000499 -0.000001050 -0.000000928 25 6 -0.000000454 -0.000000699 -0.000000451 26 6 0.000000085 0.000000546 0.000000213 27 6 -0.000000049 0.000000446 0.000000035 28 6 -0.000000175 0.000000661 0.000000260 29 6 0.000000081 0.000001006 0.000000328 30 6 0.000000176 0.000001097 0.000000512 31 6 0.000000066 0.000000934 0.000000451 32 1 0.000000796 -0.000000911 0.000000333 33 1 0.000000794 0.000000227 0.000000813 34 1 -0.000000213 -0.000000183 0.000000130 35 1 -0.000000001 0.000000833 0.000000279 36 1 0.000000002 0.000000005 -0.000000030 37 1 0.000000029 -0.000000600 -0.000000207 38 1 -0.000000090 -0.000001248 -0.000000494 39 1 -0.000000525 -0.000001243 -0.000000848 40 1 -0.000000441 -0.000000604 -0.000000558 41 1 -0.000000219 0.000000223 -0.000000099 42 1 0.000000016 0.000001154 0.000000423 43 1 0.000000247 0.000001356 0.000000692 44 1 0.000000501 0.000000397 0.000000522 45 1 0.000000396 0.000000047 0.000000422 46 1 -0.000000577 0.000000528 -0.000000318 47 1 -0.000000590 0.000000888 -0.000000184 48 1 -0.000000467 0.000000946 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000069 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= 1.82D-11 DEPred=-2.22D-11 R=-8.19D-01 Trust test=-8.19D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00325 0.00408 0.00715 Eigenvalues --- 0.00830 0.00961 0.01101 0.01400 0.01640 Eigenvalues --- 0.01808 0.01921 0.02051 0.02073 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02201 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02253 0.02262 0.02275 0.02296 0.02425 Eigenvalues --- 0.02487 0.02502 0.03247 0.04642 0.04693 Eigenvalues --- 0.04946 0.05124 0.05488 0.05553 0.05596 Eigenvalues --- 0.05773 0.05981 0.06750 0.06877 0.07393 Eigenvalues --- 0.07439 0.08568 0.08594 0.09831 0.12755 Eigenvalues --- 0.15116 0.15588 0.15789 0.15859 0.15959 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16078 0.16157 0.16913 0.18405 Eigenvalues --- 0.19026 0.19395 0.20792 0.22008 0.22182 Eigenvalues --- 0.22391 0.22962 0.23247 0.23490 0.23955 Eigenvalues --- 0.24418 0.24661 0.24858 0.24932 0.25015 Eigenvalues --- 0.25093 0.25353 0.25806 0.26220 0.27347 Eigenvalues --- 0.27845 0.29564 0.29804 0.30292 0.31261 Eigenvalues --- 0.32705 0.33560 0.34452 0.34507 0.34528 Eigenvalues --- 0.34650 0.34692 0.34817 0.35339 0.35413 Eigenvalues --- 0.35421 0.35472 0.35490 0.35499 0.35660 Eigenvalues --- 0.35733 0.35967 0.35987 0.36522 0.36845 Eigenvalues --- 0.40252 0.40432 0.41084 0.42006 0.42452 Eigenvalues --- 0.42996 0.44547 0.45508 0.46004 0.46764 Eigenvalues --- 0.46846 0.46961 0.47558 0.47761 0.48105 Eigenvalues --- 0.48464 0.48727 0.49257 0.50978 0.51851 Eigenvalues --- 0.52540 0.54055 0.54398 0.56571 0.59598 Eigenvalues --- 0.63128 0.68262 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.09585609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84223756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 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2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00001 -0.00001 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 0.00000 0.00000 -0.00000 -0.00000 0.04395 D14 -1.56239 0.00000 0.00000 0.00002 0.00002 -1.56237 D15 2.57518 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53494 0.00000 0.00000 0.00002 0.00002 0.53496 D17 1.53883 0.00000 0.00000 0.00003 0.00003 1.53886 D18 -0.60678 0.00000 0.00000 0.00003 0.00003 -0.60675 D19 -2.64703 0.00000 0.00000 0.00003 0.00003 -2.64700 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13315 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92597 0.00000 0.00000 0.00001 0.00001 0.92598 D31 3.04229 0.00000 0.00000 0.00001 0.00001 3.04230 D32 -1.12734 0.00000 0.00000 0.00001 0.00001 -1.12733 D33 3.05457 0.00000 0.00000 0.00001 0.00001 3.05458 D34 -1.11230 0.00000 0.00000 0.00001 0.00001 -1.11229 D35 1.00125 0.00000 0.00000 0.00001 0.00001 1.00126 D36 -1.14023 0.00000 0.00000 0.00001 0.00001 -1.14022 D37 0.97609 -0.00000 0.00000 0.00001 0.00001 0.97610 D38 3.08964 0.00000 0.00000 0.00001 0.00001 3.08965 D39 -1.05364 -0.00000 0.00000 0.00000 0.00000 -1.05364 D40 1.07467 0.00000 0.00000 0.00001 0.00001 1.07467 D41 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13903 D42 3.11896 0.00000 0.00000 0.00000 0.00000 3.11896 D43 -1.03592 0.00000 0.00000 0.00000 0.00000 -1.03592 D44 1.02843 0.00000 0.00000 0.00000 0.00000 1.02844 D45 1.01282 0.00000 0.00000 0.00000 0.00000 1.01283 D46 3.14113 0.00000 0.00000 0.00001 0.00001 3.14113 D47 -1.07770 0.00000 0.00000 0.00000 0.00000 -1.07770 D48 -0.01221 -0.00000 0.00000 -0.00000 -0.00000 -0.01222 D49 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.11173 -0.00000 0.00000 -0.00000 -0.00000 -2.11173 D53 1.04535 -0.00000 0.00000 -0.00000 -0.00000 1.04535 D54 1.00706 -0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10212 D56 -1.09028 0.00000 0.00000 0.00000 0.00000 -1.09028 D57 -1.13064 -0.00000 0.00000 0.00000 0.00000 -1.13064 D58 0.96442 0.00000 0.00000 0.00000 0.00000 0.96442 D59 3.05521 0.00000 0.00000 0.00000 0.00000 3.05521 D60 3.08671 -0.00000 0.00000 0.00000 0.00000 3.08671 D61 -1.10142 -0.00000 0.00000 0.00000 0.00000 -1.10142 D62 0.98937 -0.00000 0.00000 0.00000 0.00000 0.98937 D63 2.36311 -0.00000 0.00000 -0.00001 -0.00001 2.36311 D64 -0.80578 -0.00000 0.00000 -0.00000 -0.00000 -0.80578 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34314 -0.00000 0.00000 -0.00000 -0.00000 1.34313 D67 0.30239 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86650 0.00000 0.00000 -0.00000 -0.00000 -2.86650 D69 -0.01275 0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D71 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10458 D72 -0.02209 -0.00000 0.00000 -0.00000 -0.00000 -0.02209 D73 2.87561 -0.00000 0.00000 -0.00006 -0.00006 2.87555 D74 -0.26713 -0.00000 0.00000 -0.00006 -0.00006 -0.26719 D75 -0.28166 -0.00000 0.00000 -0.00006 -0.00006 -0.28172 D76 2.85879 -0.00000 0.00000 -0.00006 -0.00006 2.85872 D77 3.13060 0.00000 0.00000 -0.00000 -0.00000 3.13060 D78 -0.02931 -0.00000 0.00000 -0.00001 -0.00001 -0.02932 D79 -0.00986 0.00000 0.00000 -0.00000 -0.00000 -0.00986 D80 3.11341 -0.00000 0.00000 -0.00001 -0.00001 3.11341 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D83 0.00677 0.00000 0.00000 0.00000 0.00000 0.00678 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.350856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976215 6.694762 2 9 0 -1.996082 10.814591 2.800343 3 9 0 2.385683 9.362138 -0.037213 4 8 0 1.081147 8.426675 4.478196 5 7 0 1.112109 11.203155 5.091037 6 7 0 2.121029 10.930787 5.943331 7 7 0 2.693649 12.620113 4.554217 8 7 0 -0.489477 7.380927 6.490348 9 7 0 3.765173 4.212900 11.971179 10 6 0 3.042572 11.805258 5.581954 11 6 0 1.470597 12.207288 4.271787 12 6 0 -0.110445 10.433798 5.115699 13 6 0 -0.055376 9.193664 4.183585 14 6 0 -1.352716 8.342371 4.378584 15 6 0 -1.365403 7.118356 3.455840 16 6 0 -1.475686 7.893881 5.808069 17 6 0 -2.183916 7.277334 8.050171 18 6 0 -0.864558 7.032006 7.769079 19 6 0 2.980333 4.693047 11.260708 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115274 6.360997 10.059326 22 6 0 0.815515 5.787437 10.908889 23 6 0 2.015226 5.282798 10.387688 24 6 0 2.268782 5.360763 9.012036 25 6 0 1.328236 5.933681 8.171148 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721236 0.664972 29 6 0 0.334490 10.506841 0.054050 30 6 0 -0.784003 10.869556 0.796808 31 6 0 -0.896211 10.438667 2.108271 32 1 0 3.999153 11.859992 6.084372 33 1 0 0.817716 12.603260 3.506365 34 1 0 0.899808 7.981502 5.328986 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733924 7.069898 8.956927 37 1 0 -1.029150 6.767863 10.479560 38 1 0 0.623847 5.735048 11.975154 39 1 0 3.197255 4.970143 8.609483 40 1 0 1.519168 5.987823 7.105233 41 1 0 1.957980 8.676794 2.422372 42 1 0 0.457845 10.824869 -0.975034 43 1 0 -1.571148 11.482243 0.371401 44 1 0 -0.941240 11.084628 4.838260 45 1 0 -0.252083 10.109405 6.148108 46 1 0 -0.484085 6.498931 3.637843 47 1 0 -2.259483 6.516001 3.635498 48 1 0 -1.365070 7.426616 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440880 3.880607 5.595559 2.843479 0.000000 6 N 5.929245 5.180972 6.188506 3.081972 1.348521 7 N 7.626367 5.322552 5.638304 4.493425 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374080 9 N 9.342941 12.683793 13.138459 9.005814 10.160648 10 C 7.209984 5.840103 6.162416 4.059593 2.080916 11 C 6.591067 4.015297 5.244019 3.806221 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712599 3.806519 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930841 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346387 8.771076 4.069493 5.336441 19 C 8.183347 11.567877 12.239160 7.971785 9.161692 20 C 3.979761 7.629689 9.468516 4.746037 6.046891 21 C 4.695408 8.721512 10.825975 6.070211 7.045343 22 C 6.069393 9.946148 11.621577 6.956288 7.953952 23 C 6.759369 10.210735 11.200750 6.758591 7.995045 24 C 6.292596 9.301529 9.895129 5.600536 7.130615 25 C 4.977808 7.982476 8.958220 4.462507 6.107467 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144005 30 C 6.921813 2.342287 3.607605 4.795735 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676232 32 H 7.996728 6.915241 6.805613 4.783538 3.123007 33 H 6.773476 3.408117 5.051766 4.296244 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733919 11.357546 6.574297 7.300205 38 H 6.766169 10.809391 12.671102 7.978619 8.805093 39 H 7.118207 9.740351 9.732092 5.787319 7.455047 40 H 4.921865 7.361165 7.946785 3.611258 5.605566 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112968 43 H 7.363310 2.554621 4.507585 5.765148 5.436242 44 H 4.147540 2.310566 6.148628 3.359227 2.072243 45 H 3.493724 3.840097 6.765679 2.719870 2.043210 46 H 4.204662 4.648921 5.471706 2.621515 5.175841 47 H 3.462406 4.386883 6.570149 3.939622 5.954464 48 H 4.608777 3.468559 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428838 0.000000 9 N 9.174321 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949284 0.000000 11 C 2.201495 1.321381 5.661949 11.333841 2.085491 12 C 2.431347 3.599747 3.369472 10.035815 3.469843 13 C 3.294092 4.408521 2.965740 10.002561 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924714 3.169295 10.357388 6.776257 16 C 4.709294 6.425945 1.304314 8.888202 5.980356 17 C 6.026528 8.034776 2.305407 7.756076 7.342368 18 C 5.239043 7.363634 1.377528 6.858528 6.544701 19 C 8.241499 10.387376 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389823 6.850492 21 C 6.544115 8.796181 3.730668 4.829841 7.723913 22 C 7.267405 9.518124 4.875009 3.508292 8.339675 23 C 7.187717 9.398182 5.085758 2.591224 8.166579 24 C 6.361128 8.529410 4.248290 3.509031 7.341372 25 C 5.528359 7.723660 2.867698 4.831146 6.642161 26 C 4.020008 4.364045 4.422004 11.336534 4.649138 27 C 4.392755 4.472597 5.178355 11.502850 4.771713 28 C 5.477243 5.047315 6.527626 12.816209 5.617890 29 C 6.168880 5.503004 7.202513 13.906878 6.291051 30 C 5.910132 5.410789 6.683837 13.779428 6.198051 31 C 4.904447 4.860910 5.358900 12.560479 5.426606 32 H 2.100159 2.150233 6.354104 9.653354 1.081882 33 H 3.230263 2.148814 6.155133 12.277570 3.145610 34 H 3.250705 5.033373 1.907764 8.156679 4.390506 35 H 5.082883 6.124311 3.320606 10.941213 6.138535 36 H 6.896288 8.924533 3.349372 7.712744 8.196462 37 H 6.915991 9.122377 4.071966 5.633675 8.120395 38 H 8.100627 10.332401 5.833653 3.490685 9.141701 39 H 6.617847 8.672995 4.888211 3.492413 7.477210 40 H 5.113232 7.202386 2.520611 5.645557 6.203523 41 H 4.183804 4.542657 4.921153 10.694485 4.576744 42 H 7.116261 6.228510 8.275874 14.908420 7.115902 43 H 6.706913 6.081052 7.445289 14.692669 6.967109 44 H 3.259193 3.956111 4.080549 10.965833 4.116205 45 H 2.519576 4.185867 2.760086 9.209521 3.748493 46 H 5.634114 6.957485 2.985755 9.629466 6.661380 47 H 6.633650 7.914401 3.468601 10.539655 7.738005 48 H 6.077367 6.932108 4.175957 11.318649 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479230 17 C 7.206671 4.782643 4.811808 3.912256 4.669381 18 C 6.668399 4.379646 4.264189 3.667535 4.343079 19 C 10.372471 8.959368 8.919460 8.913839 9.256540 20 C 7.384579 5.359473 5.276392 4.929843 5.474044 21 C 8.377930 6.405246 6.523183 6.142307 6.763316 22 C 9.257145 7.483790 7.588843 7.339877 7.878812 23 C 9.254698 7.671059 7.620574 7.537463 7.927701 24 C 8.365523 6.824797 6.588383 6.593490 6.867879 25 C 7.388061 5.626422 5.333155 5.231906 5.558173 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722130 3.582388 2.532631 3.619746 3.661449 28 C 4.383958 4.722564 3.806927 4.766821 4.654221 29 C 4.687384 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634650 31 C 3.662048 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584168 4.860732 5.903620 34 H 4.393261 2.660800 1.921889 2.471306 3.063475 35 H 4.900337 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623951 6.561563 6.817041 6.309174 7.040494 38 H 10.096968 8.346830 8.551720 8.271204 8.857165 39 H 8.612388 7.280036 6.928659 7.069276 7.210597 40 H 6.834657 5.136203 4.614395 4.607193 4.787163 41 H 4.015254 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057650 43 H 4.999091 5.073584 4.697649 5.095491 5.347860 44 H 2.719966 1.091225 2.188401 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066960 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230355 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848205 8.740506 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766110 7.943265 7.057150 8.899300 7.152646 33 H 5.721520 7.617182 7.213851 11.286196 8.078243 34 H 2.424906 4.172536 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603754 2.939187 37 H 4.825985 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406755 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748418 6.894352 42 H 7.638045 10.050783 9.622581 13.916738 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377429 5.133820 5.001932 9.873140 6.122229 45 H 2.553699 3.920517 3.531722 8.119368 4.475496 46 H 2.763881 4.792074 4.182826 8.565716 5.078430 47 H 2.689416 4.480478 4.393014 9.429882 5.578911 48 H 3.434330 5.703756 5.399356 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070772 9.022839 7.913553 6.703414 27 C 8.694167 9.600954 9.353262 8.130397 7.046315 28 C 10.076935 10.983904 10.711874 9.467213 8.407683 29 C 10.839551 11.846167 11.700409 10.510430 9.369558 30 C 10.323204 11.429810 11.446944 10.351632 9.121695 31 C 8.969756 10.100238 10.178811 9.135878 7.874106 32 H 7.935219 8.383760 8.106415 7.335215 6.827122 33 H 9.098220 10.062445 10.118092 9.212588 8.155006 34 H 5.102210 5.996360 5.841029 4.723053 3.529166 35 H 6.800775 8.069989 8.397526 7.540880 6.166314 36 H 2.928337 4.248927 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037399 8.658449 7.383518 6.400757 42 H 11.916867 12.912446 12.737795 11.527251 10.408360 43 H 11.054530 12.213338 12.313456 11.264021 10.001452 44 H 7.089036 8.246147 8.555587 7.777357 6.541477 45 H 5.419124 6.517991 6.812552 6.091507 4.901712 46 H 6.433544 7.420464 7.299721 6.144563 4.914761 47 H 6.774011 7.930235 8.086161 7.123688 5.812311 48 H 7.826134 8.928377 8.927831 7.816193 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602814 6.421544 7.185093 7.198464 33 H 3.146069 3.667078 4.075659 4.067796 3.593457 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210165 37 H 8.335656 9.140603 10.510366 11.159334 10.518540 38 H 10.050170 10.625908 12.011055 12.843928 12.381464 39 H 8.135205 8.166983 9.449464 10.585173 10.568414 40 H 5.882162 6.108475 7.447410 8.458379 8.302539 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651565 4.732843 5.438473 5.221475 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923985 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464838 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968836 0.000000 35 H 2.829145 7.117636 4.768022 3.475604 0.000000 36 H 7.850470 8.748194 8.540543 5.215073 5.204980 37 H 9.141715 8.398291 9.278374 5.632247 6.814788 38 H 11.035850 9.143793 10.905518 7.020987 8.938990 39 H 9.430110 7.381683 9.485172 5.010809 8.078688 40 H 7.114331 6.455606 7.563590 2.741062 5.624207 41 H 3.368866 5.263970 4.229938 3.170420 4.520192 42 H 3.389600 7.965398 4.834782 6.929700 6.060201 43 H 2.135722 7.988054 4.097725 6.552745 4.572315 44 H 2.805732 5.153783 2.678454 3.641381 2.557888 45 H 4.104095 4.598003 3.787161 2.554562 3.024520 46 H 4.246288 7.404452 6.242981 2.640670 3.062152 47 H 4.424731 8.586370 6.822063 3.872559 2.512544 48 H 3.062973 7.870788 5.724488 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305622 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301474 4.958980 4.305259 0.000000 40 H 4.763240 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802570 10.084118 7.318156 5.417778 42 H 11.087428 12.242475 13.915503 11.560500 9.477032 43 H 9.722762 11.166648 13.133749 11.533044 9.224056 44 H 6.024549 7.103975 9.055538 8.290729 6.096737 45 H 4.825723 5.525506 7.338714 6.660955 4.587032 46 H 5.803485 6.868661 8.445222 6.372335 4.036960 47 H 5.371174 6.958329 8.858518 7.543620 5.157154 48 H 6.700474 8.105885 9.917545 8.081707 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082349 1.772484 0.000000 46 H 3.490579 6.393717 6.056794 4.762206 4.403496 47 H 4.891594 6.870751 5.982616 4.904768 4.822387 48 H 3.550469 5.129571 4.542705 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693991810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000052 0.000007 -0.000015 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000000433 0.000000262 2 9 0.000000334 0.000000976 0.000000594 3 9 -0.000000205 0.000000553 -0.000000013 4 8 -0.000000024 -0.000000041 -0.000000081 5 7 0.000000381 -0.000000207 0.000000577 6 7 0.000000503 -0.000000393 0.000000289 7 7 0.000001073 -0.000000352 0.000000688 8 7 -0.000000053 0.000000008 -0.000000323 9 7 -0.000000481 -0.000001935 -0.000001087 10 6 0.000000697 -0.000000516 0.000000256 11 6 0.000000737 -0.000000147 0.000000601 12 6 0.000000453 0.000000183 0.000000337 13 6 0.000000009 0.000000417 0.000000149 14 6 -0.000000137 0.000000444 0.000000066 15 6 -0.000000473 0.000000797 -0.000000119 16 6 -0.000000208 0.000000362 0.000000114 17 6 -0.000000212 0.000000138 -0.000000043 18 6 -0.000000217 -0.000000128 -0.000000211 19 6 -0.000000434 -0.000001596 -0.000000932 20 6 -0.000000178 -0.000000562 -0.000000442 21 6 -0.000000133 -0.000000761 -0.000000250 22 6 -0.000000146 -0.000001159 -0.000000554 23 6 -0.000000282 -0.000001316 -0.000000690 24 6 -0.000000392 -0.000001066 -0.000000609 25 6 -0.000000341 -0.000000689 -0.000000614 26 6 0.000000026 0.000000532 0.000000224 27 6 -0.000000087 0.000000438 0.000000096 28 6 -0.000000165 0.000000722 0.000000106 29 6 0.000000053 0.000000970 0.000000371 30 6 0.000000166 0.000001088 0.000000550 31 6 0.000000111 0.000000912 0.000000431 32 1 0.000000739 -0.000000916 0.000000333 33 1 0.000000697 0.000000310 0.000000655 34 1 -0.000000125 -0.000000118 -0.000000095 35 1 0.000000012 0.000000808 0.000000277 36 1 -0.000000088 0.000000021 -0.000000048 37 1 -0.000000018 -0.000000656 -0.000000216 38 1 -0.000000133 -0.000001272 -0.000000558 39 1 -0.000000540 -0.000001186 -0.000000884 40 1 -0.000000409 -0.000000552 -0.000000559 41 1 -0.000000201 0.000000202 -0.000000077 42 1 0.000000011 0.000001160 0.000000419 43 1 0.000000262 0.000001354 0.000000680 44 1 0.000000530 0.000000406 0.000000605 45 1 0.000000406 -0.000000011 0.000000306 46 1 -0.000000568 0.000000520 -0.000000308 47 1 -0.000000565 0.000000899 -0.000000182 48 1 -0.000000466 0.000000924 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000045 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -2.00D-11 DEPred=-3.35D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00181 0.00304 0.00325 0.00411 0.00720 Eigenvalues --- 0.00829 0.00958 0.01094 0.01403 0.01639 Eigenvalues --- 0.01808 0.01921 0.02050 0.02074 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02253 0.02262 0.02275 0.02296 0.02422 Eigenvalues --- 0.02487 0.02501 0.03243 0.04643 0.04695 Eigenvalues --- 0.04906 0.05118 0.05488 0.05555 0.05596 Eigenvalues --- 0.05726 0.05975 0.06750 0.06873 0.07383 Eigenvalues --- 0.07444 0.08560 0.08593 0.09824 0.12760 Eigenvalues --- 0.15142 0.15593 0.15768 0.15858 0.15958 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16078 0.16162 0.16926 0.18366 Eigenvalues --- 0.19010 0.19401 0.20786 0.22004 0.22107 Eigenvalues --- 0.22369 0.22962 0.23243 0.23478 0.23962 Eigenvalues --- 0.24412 0.24669 0.24862 0.24933 0.25018 Eigenvalues --- 0.25092 0.25360 0.25807 0.26197 0.27386 Eigenvalues --- 0.27856 0.29568 0.29821 0.30321 0.31272 Eigenvalues --- 0.32720 0.33572 0.34447 0.34506 0.34523 Eigenvalues --- 0.34631 0.34693 0.34816 0.35339 0.35412 Eigenvalues --- 0.35420 0.35473 0.35489 0.35500 0.35660 Eigenvalues --- 0.35727 0.35967 0.36008 0.36528 0.36831 Eigenvalues --- 0.40254 0.40411 0.41058 0.41995 0.42455 Eigenvalues --- 0.42996 0.44546 0.45510 0.45971 0.46773 Eigenvalues --- 0.46839 0.46964 0.47564 0.47759 0.48106 Eigenvalues --- 0.48467 0.48780 0.49222 0.50940 0.51815 Eigenvalues --- 0.52504 0.54048 0.54384 0.56595 0.59589 Eigenvalues --- 0.63216 0.68245 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.68276376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81365941D-03 Quartic linear search produced a step of -0.30106. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 -0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 -0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 -0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 0.00000 2.49597 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 -0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 0.00000 2.93352 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 -0.00000 0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 0.00000 2.64896 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05042 0.00000 -0.00000 0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 -0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 0.00000 1.78786 A7 1.78466 -0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 -0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 -0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 -0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 -0.00000 0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A17 1.85902 -0.00000 -0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A19 1.91257 0.00000 -0.00000 0.00000 -0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 -0.00000 0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 -0.00000 0.00000 1.92664 A23 1.87213 0.00000 -0.00000 0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 -0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 -0.00000 0.00000 -0.00000 1.91083 A31 1.90318 0.00000 -0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 -0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 -0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 -0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 -0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 0.00000 2.24907 A45 1.98996 0.00000 -0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 -0.00000 0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 -0.00000 0.00000 2.09866 A53 2.07590 -0.00000 -0.00000 0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 -0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 -0.00000 0.00000 0.00000 2.09374 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0.00000 0.00000 2.10088 A77 2.11991 -0.00000 -0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 -0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 -0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 -0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 -0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 -0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 -0.00000 0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 0.00000 0.00252 D9 3.11096 -0.00000 -0.00000 -0.00000 -0.00000 3.11095 D10 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D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 -0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.087868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976210 6.694762 2 9 0 -1.996082 10.814595 2.800343 3 9 0 2.385678 9.362130 -0.037215 4 8 0 1.081144 8.426675 4.478196 5 7 0 1.112113 11.203153 5.091038 6 7 0 2.121027 10.930785 5.943338 7 7 0 2.693665 12.620097 4.554214 8 7 0 -0.489478 7.380933 6.490350 9 7 0 3.765179 4.212910 11.971178 10 6 0 3.042577 11.805249 5.581959 11 6 0 1.470611 12.207278 4.271781 12 6 0 -0.110444 10.433801 5.115698 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352719 8.342375 4.378586 15 6 0 -1.365409 7.118361 3.455841 16 6 0 -1.475688 7.893884 5.808071 17 6 0 -2.183919 7.277328 8.050170 18 6 0 -0.864559 7.032006 7.769079 19 6 0 2.980338 4.693055 11.260708 20 6 0 0.123024 6.437690 8.679482 21 6 0 -0.115283 6.360978 10.059323 22 6 0 0.815507 5.787420 10.908886 23 6 0 2.015228 5.282803 10.387687 24 6 0 2.268794 5.360788 9.012039 25 6 0 1.328246 5.933704 8.171151 26 6 0 0.068229 9.646935 2.734248 27 6 0 1.184634 9.290387 1.977405 28 6 0 1.298770 9.721231 0.664970 29 6 0 0.334487 10.506837 0.054048 30 6 0 -0.784005 10.869555 0.796807 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999157 11.859980 6.084382 33 1 0 0.817736 12.603248 3.506353 34 1 0 0.899805 7.981505 5.328988 35 1 0 -2.211590 8.976510 4.141971 36 1 0 -2.733929 7.069889 8.956925 37 1 0 -1.029168 6.767825 10.479556 38 1 0 0.623831 5.735014 11.975149 39 1 0 3.197274 4.970186 8.609487 40 1 0 1.519185 5.987860 7.105238 41 1 0 1.957976 8.676791 2.422371 42 1 0 0.457842 10.824864 -0.975036 43 1 0 -1.571149 11.482243 0.371399 44 1 0 -0.941236 11.084634 4.838257 45 1 0 -0.252085 10.109410 6.148107 46 1 0 -0.484091 6.498935 3.637843 47 1 0 -2.259489 6.516007 3.635500 48 1 0 -1.365077 7.426621 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440887 3.880610 5.595561 2.843477 0.000000 6 N 5.929247 5.180976 6.188517 3.081974 1.348521 7 N 7.626375 5.322558 5.638300 4.493416 2.190254 8 N 2.553722 5.260802 7.402754 2.758477 4.374076 9 N 9.342941 12.683792 13.138455 9.005811 10.160639 10 C 7.209988 5.840109 6.162423 4.059590 2.080916 11 C 6.591078 4.015303 5.244012 3.806212 1.344607 12 C 4.083920 3.010233 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712595 3.806516 5.595230 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333105 9.520158 4.973996 5.918817 18 C 2.540691 6.346389 8.771074 4.069493 5.336442 19 C 8.183347 11.567876 12.239156 7.971783 9.161685 20 C 3.979761 7.629690 9.468514 4.746036 6.046889 21 C 4.695408 8.721519 10.825978 6.070216 7.045355 22 C 6.069392 9.946154 11.621579 6.956292 7.953961 23 C 6.759370 10.210735 11.200747 6.758589 7.995039 24 C 6.292597 9.301523 9.895120 5.600527 7.130595 25 C 4.977808 7.982470 8.958211 4.462497 6.107447 26 C 5.260606 2.372589 3.623905 2.357199 3.010975 27 C 6.418349 3.621794 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834920 3.615025 2.350759 4.945468 5.144009 30 C 6.921817 2.342287 3.607605 4.795735 4.706057 31 C 5.601526 1.352775 4.066060 3.684372 3.676236 32 H 7.996730 6.915246 6.805624 4.783536 3.123007 33 H 6.773490 3.408123 5.051748 4.296233 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237393 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243668 10.599967 6.037769 6.842587 37 H 4.419285 8.733932 11.357555 6.574308 7.300230 38 H 6.766168 10.809401 12.671107 7.978626 8.805109 39 H 7.118208 9.740340 9.732077 5.787304 7.455016 40 H 4.921867 7.361153 7.946769 3.611239 5.605532 41 H 6.555468 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112972 43 H 7.363314 2.554621 4.507585 5.765148 5.436246 44 H 4.147553 2.310566 6.148626 3.359228 2.072243 45 H 3.493731 3.840095 6.765680 2.719871 2.043210 46 H 4.204658 4.648918 5.471701 2.621514 5.175839 47 H 3.462399 4.386882 6.570147 3.939622 5.954463 48 H 4.608773 3.468556 4.877589 3.357379 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428831 0.000000 9 N 9.174308 11.262340 7.627447 0.000000 10 C 1.320809 1.357195 5.733686 9.949266 0.000000 11 C 2.201495 1.321381 5.661944 11.333829 2.085490 12 C 2.431347 3.599747 3.369472 10.035813 3.469843 13 C 3.294094 4.408518 2.965739 10.002559 4.286390 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733887 6.924710 3.169297 10.357390 6.776255 16 C 4.709292 6.425944 1.304314 8.888202 5.980353 17 C 6.026529 8.034782 2.305407 7.756077 7.342370 18 C 5.239040 7.363632 1.377528 6.858528 6.544697 19 C 8.241487 10.387359 6.482331 1.162447 9.101393 20 C 5.627291 7.864362 2.461130 5.389824 6.850484 21 C 6.544124 8.796192 3.730670 4.829841 7.723921 22 C 7.267410 9.518130 4.875010 3.508292 8.339679 23 C 7.187707 9.398168 5.085758 2.591224 8.166564 24 C 6.361102 8.529378 4.248289 3.509031 7.341339 25 C 5.528334 7.723630 2.867697 4.831146 6.642130 26 C 4.020015 4.364045 4.422003 11.336532 4.649142 27 C 4.392763 4.472594 5.178353 11.502846 4.771718 28 C 5.477253 5.047314 6.527624 12.816205 5.617897 29 C 6.168890 5.503007 7.202512 13.906874 6.291059 30 C 5.910140 5.410794 6.683836 13.779425 6.198059 31 C 4.904453 4.860915 5.358899 12.560476 5.426612 32 H 2.100158 2.150233 6.354094 9.653331 1.081882 33 H 3.230262 2.148814 6.155130 12.277559 3.145609 34 H 3.250702 5.033363 1.907762 8.156676 4.390499 35 H 5.082882 6.124312 3.320606 10.941213 6.138534 36 H 6.896291 8.924542 3.349373 7.712746 8.196466 37 H 6.916013 9.122404 4.071969 5.633674 8.120419 38 H 8.100640 10.332418 5.833654 3.490685 9.141715 39 H 6.617810 8.672947 4.888209 3.492413 7.477162 40 H 5.113192 7.202339 2.520608 5.645557 6.203476 41 H 4.183812 4.542649 4.921151 10.694481 4.576746 42 H 7.116271 6.228514 8.275873 14.908416 7.115912 43 H 6.706920 6.081060 7.445288 14.692667 6.967118 44 H 3.259192 3.956114 4.080551 10.965833 4.116206 45 H 2.519573 4.185867 2.760086 9.209521 3.748492 46 H 5.634115 6.957478 2.985757 9.629469 6.661377 47 H 6.633650 7.914398 3.468603 10.539658 7.738003 48 H 6.077370 6.932105 4.175959 11.318652 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882673 3.914358 2.559821 1.532915 0.000000 16 C 5.444836 2.965544 2.519061 1.503228 2.479230 17 C 7.206679 4.782651 4.811810 3.912256 4.669378 18 C 6.668400 4.379650 4.264190 3.667535 4.343078 19 C 10.372459 8.959366 8.919458 8.913839 9.256542 20 C 7.384576 5.359475 5.276393 4.929843 5.474045 21 C 8.377943 6.405259 6.523190 6.142309 6.763314 22 C 9.257153 7.483800 7.588848 7.339878 7.878811 23 C 9.254689 7.671058 7.620573 7.537463 7.927703 24 C 8.365498 6.824786 6.588375 6.593489 6.867883 25 C 7.388037 5.626411 5.333146 5.231904 5.558178 26 C 3.299400 2.514436 1.523585 2.534723 2.994946 27 C 3.722123 3.582388 2.532631 3.619746 3.661447 28 C 4.383953 4.722564 3.806927 4.766821 4.654218 29 C 4.687382 5.081692 4.350804 5.121834 5.093487 30 C 4.352958 4.392765 3.848346 4.420319 4.634647 31 C 3.662050 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584162 4.860731 5.903614 34 H 4.393252 2.660799 1.921889 2.471307 3.063477 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668960 37 H 8.623979 6.561586 6.817054 6.309178 7.040490 38 H 10.096985 8.346846 8.551729 8.271206 8.857163 39 H 8.612349 7.280018 6.928646 7.069273 7.210604 40 H 6.834617 5.136180 4.614379 4.607190 4.787171 41 H 4.015243 3.823539 2.724450 3.859962 3.813352 42 H 5.519589 6.129675 5.434664 6.172694 6.057647 43 H 4.999096 5.073584 4.697649 5.095491 5.347857 44 H 2.719969 1.091225 2.188401 2.810801 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066953 4.219815 2.782662 2.168291 1.092490 47 H 6.834403 4.707281 3.511177 2.170260 1.092926 48 H 5.862717 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025830 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749563 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545985 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527719 6.852622 6.606898 11.480715 7.760637 32 H 6.766106 7.943264 7.057143 8.899278 7.152634 33 H 5.721522 7.617193 7.213854 11.286187 8.078242 34 H 2.424906 4.172536 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939189 37 H 4.825988 2.737692 2.728291 4.581594 2.162592 38 H 6.863057 5.066325 4.646345 2.673804 3.406756 39 H 6.183245 5.881580 4.632049 2.674478 3.407269 40 H 3.779528 4.033436 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609859 43 H 6.514816 8.776122 8.661959 13.615658 9.866203 44 H 3.377434 5.133831 5.001939 9.873140 6.122234 45 H 2.553700 3.920525 3.531727 8.119369 4.475500 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480472 4.393012 9.429885 5.578911 48 H 3.434330 5.703753 5.399355 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030438 9.070777 9.022837 7.913545 6.703406 27 C 8.694172 9.600957 9.353259 8.130388 7.046306 28 C 10.076940 10.983907 10.711871 9.467204 8.407674 29 C 10.839556 11.846171 11.700407 10.510421 9.369550 30 C 10.323210 11.429815 11.446942 10.351624 9.121688 31 C 8.969763 10.100243 10.178810 9.135871 7.874099 32 H 7.935225 8.383761 8.106396 7.335177 6.827087 33 H 9.098235 10.062455 10.118085 9.212565 8.154985 34 H 5.102214 5.996363 5.841027 4.723045 3.529156 35 H 6.800777 8.069990 8.397526 7.540878 6.166312 36 H 2.928334 4.248926 5.272120 5.286898 4.290643 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245267 9.037401 8.658446 7.383508 6.400746 42 H 11.916872 12.912450 12.737793 11.527243 10.408352 43 H 11.054536 12.213343 12.313455 11.264014 10.001445 44 H 7.089052 8.246160 8.555588 7.777349 6.541469 45 H 5.419139 6.518003 6.812553 6.091498 4.901701 46 H 6.433542 7.420463 7.299724 6.144569 4.914767 47 H 6.774006 7.930231 8.086163 7.123695 5.812318 48 H 7.826133 8.928377 8.927833 7.816198 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602822 6.421554 7.185105 7.198474 33 H 3.146060 3.667062 4.075644 4.067786 3.593453 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335668 9.140613 10.510376 11.159345 10.518552 38 H 10.050178 10.625914 12.011062 12.843935 12.381472 39 H 8.135192 8.166968 9.449449 10.585159 10.568402 40 H 5.882147 6.108459 7.447394 8.458365 8.302525 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321362 3.651562 4.732839 5.438468 5.221471 47 H 4.004153 4.723182 5.635488 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464846 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021869 4.968827 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850474 8.748195 8.540557 5.215074 5.204981 37 H 9.141728 8.398312 9.278404 5.632256 6.814793 38 H 11.035859 9.143805 10.905537 7.020993 8.938993 39 H 9.430098 7.381628 9.485137 5.010797 8.078685 40 H 7.114317 6.455556 7.563554 2.741042 5.624203 41 H 3.368866 5.263976 4.229921 3.170421 4.520192 42 H 3.389600 7.965411 4.834773 6.929700 6.060201 43 H 2.135722 7.988064 4.097727 6.552745 4.572316 44 H 2.805731 5.153782 2.678459 3.641382 2.557890 45 H 4.104094 4.598001 3.787164 2.554562 3.024518 46 H 4.246285 7.404450 6.242971 2.640673 3.062152 47 H 4.424729 8.586368 6.822060 3.872560 2.512545 48 H 3.062970 7.870790 5.724480 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305615 0.000000 38 H 4.708091 2.456807 0.000000 39 H 6.301479 4.958980 4.305259 0.000000 40 H 4.763245 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802579 10.084124 7.318141 5.417760 42 H 11.087429 12.242485 13.915510 11.560486 9.477018 43 H 9.722765 11.166661 13.133757 11.533032 9.224044 44 H 6.024562 7.104001 9.055556 8.290713 6.096718 45 H 4.825733 5.525532 7.338732 6.660938 4.587011 46 H 5.803481 6.868657 8.445220 6.372344 4.036971 47 H 5.371167 6.958319 8.858512 7.543631 5.157169 48 H 6.700470 8.105883 9.917544 8.081713 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772483 0.000000 46 H 3.490576 6.393712 6.056790 4.762207 4.403497 47 H 4.891593 6.870748 5.982614 4.904770 4.822387 48 H 3.550469 5.129568 4.542701 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695213503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000009 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000507 0.000000114 2 9 0.000000305 0.000000994 0.000000592 3 9 -0.000000237 0.000000568 0.000000002 4 8 -0.000000093 0.000000034 -0.000000063 5 7 0.000000615 0.000000021 0.000000375 6 7 0.000000589 -0.000000528 0.000000355 7 7 0.000000702 -0.000000328 0.000000515 8 7 -0.000000185 -0.000000054 -0.000000090 9 7 -0.000000443 -0.000001951 -0.000001047 10 6 0.000000724 -0.000000664 0.000000461 11 6 0.000000717 -0.000000031 0.000000555 12 6 0.000000369 0.000000126 0.000000379 13 6 0.000000038 0.000000327 0.000000139 14 6 -0.000000109 0.000000576 0.000000106 15 6 -0.000000456 0.000000729 -0.000000133 16 6 -0.000000155 0.000000332 0.000000001 17 6 -0.000000001 0.000000077 -0.000000040 18 6 -0.000000113 -0.000000191 -0.000000163 19 6 -0.000000330 -0.000001684 -0.000000842 20 6 -0.000000225 -0.000000527 -0.000000391 21 6 -0.000000117 -0.000000765 -0.000000415 22 6 -0.000000250 -0.000001064 -0.000000520 23 6 -0.000000358 -0.000001256 -0.000000772 24 6 -0.000000430 -0.000001076 -0.000000799 25 6 -0.000000384 -0.000000688 -0.000000515 26 6 0.000000046 0.000000558 0.000000225 27 6 -0.000000097 0.000000456 0.000000076 28 6 -0.000000087 0.000000661 0.000000155 29 6 0.000000021 0.000000998 0.000000362 30 6 0.000000151 0.000001103 0.000000519 31 6 0.000000154 0.000000893 0.000000456 32 1 0.000000798 -0.000000912 0.000000349 33 1 0.000000767 0.000000242 0.000000750 34 1 -0.000000129 -0.000000097 -0.000000151 35 1 -0.000000002 0.000000797 0.000000279 36 1 -0.000000062 0.000000034 -0.000000025 37 1 -0.000000001 -0.000000623 -0.000000212 38 1 -0.000000106 -0.000001259 -0.000000523 39 1 -0.000000534 -0.000001215 -0.000000867 40 1 -0.000000425 -0.000000575 -0.000000552 41 1 -0.000000198 0.000000209 -0.000000098 42 1 0.000000015 0.000001160 0.000000412 43 1 0.000000262 0.000001351 0.000000688 44 1 0.000000517 0.000000400 0.000000571 45 1 0.000000399 -0.000000017 0.000000338 46 1 -0.000000582 0.000000514 -0.000000313 47 1 -0.000000576 0.000000901 -0.000000172 48 1 -0.000000471 0.000000933 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000021 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 DE= 5.00D-12 DEPred=-1.09D-11 R=-4.60D-01 Trust test=-4.60D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00325 0.00408 0.00714 Eigenvalues --- 0.00828 0.00961 0.01102 0.01401 0.01640 Eigenvalues --- 0.01808 0.01921 0.02051 0.02074 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02253 0.02262 0.02275 0.02296 0.02425 Eigenvalues --- 0.02487 0.02502 0.03246 0.04643 0.04695 Eigenvalues --- 0.04940 0.05122 0.05490 0.05554 0.05597 Eigenvalues --- 0.05753 0.05982 0.06750 0.06878 0.07388 Eigenvalues --- 0.07440 0.08568 0.08593 0.09833 0.12755 Eigenvalues --- 0.15128 0.15590 0.15782 0.15867 0.15958 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16020 0.16078 0.16161 0.16917 0.18425 Eigenvalues --- 0.19026 0.19403 0.20792 0.22009 0.22178 Eigenvalues --- 0.22403 0.22963 0.23249 0.23490 0.23960 Eigenvalues --- 0.24420 0.24667 0.24861 0.24933 0.25017 Eigenvalues --- 0.25094 0.25357 0.25808 0.26230 0.27359 Eigenvalues --- 0.27849 0.29566 0.29816 0.30294 0.31269 Eigenvalues --- 0.32706 0.33571 0.34453 0.34507 0.34528 Eigenvalues --- 0.34649 0.34692 0.34818 0.35339 0.35414 Eigenvalues --- 0.35421 0.35470 0.35490 0.35499 0.35661 Eigenvalues --- 0.35735 0.35967 0.35997 0.36527 0.36844 Eigenvalues --- 0.40255 0.40423 0.41094 0.42007 0.42451 Eigenvalues --- 0.42998 0.44555 0.45511 0.45992 0.46766 Eigenvalues --- 0.46851 0.46962 0.47564 0.47763 0.48105 Eigenvalues --- 0.48445 0.48761 0.49246 0.50989 0.51819 Eigenvalues --- 0.52533 0.54049 0.54394 0.56581 0.59600 Eigenvalues --- 0.63170 0.68248 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.50652519D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84315545D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.203987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976219 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385682 9.362134 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112110 11.203155 5.091037 6 7 0 2.121026 10.930788 5.943335 7 7 0 2.693655 12.620107 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765174 4.212899 11.971176 10 6 0 3.042572 11.805256 5.581957 11 6 0 1.470603 12.207284 4.271783 12 6 0 -0.110445 10.433800 5.115697 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365405 7.118358 3.455842 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277337 8.050173 18 6 0 -0.864558 7.032008 7.769080 19 6 0 2.980335 4.693047 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115278 6.360987 10.059325 22 6 0 0.815511 5.787427 10.908887 23 6 0 2.015227 5.282798 10.387686 24 6 0 2.268787 5.360773 9.012036 25 6 0 1.328241 5.933692 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506837 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999152 11.859990 6.084379 33 1 0 0.817725 12.603254 3.506358 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141969 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029158 6.767844 10.479559 38 1 0 0.623839 5.735029 11.975151 39 1 0 3.197264 4.970161 8.609484 40 1 0 1.519176 5.987841 7.105235 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941239 11.084631 4.838257 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484086 6.498932 3.637845 47 1 0 -2.259484 6.516002 3.635500 48 1 0 -1.365072 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880609 5.595561 2.843478 0.000000 6 N 5.929241 5.180974 6.188512 3.081974 1.348521 7 N 7.626366 5.322556 5.638303 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683794 13.138457 9.005813 10.160647 10 C 7.209981 5.840107 6.162421 4.059592 2.080916 11 C 6.591068 4.015301 5.244016 3.806216 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712599 3.806517 5.595232 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713113 6.333102 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239158 7.971785 9.161692 20 C 3.979761 7.629690 9.468515 4.746037 6.046891 21 C 4.695408 8.721516 10.825976 6.070214 7.045350 22 C 6.069392 9.946152 11.621578 6.956290 7.953959 23 C 6.759370 10.210736 11.200748 6.758591 7.995045 24 C 6.292596 9.301526 9.895124 5.600532 7.130608 25 C 4.977808 7.982473 8.958215 4.462502 6.107459 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795735 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996724 6.915244 6.805620 4.783537 3.123007 33 H 6.773479 3.408121 5.051757 4.296239 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733927 11.357551 6.574303 7.300218 38 H 6.766168 10.809397 12.671104 7.978623 8.805103 39 H 7.118208 9.740345 9.732084 5.787312 7.455035 40 H 4.921867 7.361159 7.946776 3.611249 5.605551 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147542 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648920 5.471704 2.621514 5.175840 47 H 3.462407 4.386882 6.570149 3.939622 5.954464 48 H 4.608777 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174319 11.262353 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949279 0.000000 11 C 2.201495 1.321381 5.661947 11.333839 2.085491 12 C 2.431347 3.599747 3.369474 10.035817 3.469843 13 C 3.294093 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924712 3.169295 10.357387 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026525 8.034775 2.305407 7.756076 7.342365 18 C 5.239041 7.363632 1.377528 6.858528 6.544698 19 C 8.241497 10.387372 6.482331 1.162447 9.101406 20 C 5.627295 7.864366 2.461130 5.389824 6.850489 21 C 6.544120 8.796187 3.730669 4.829841 7.723918 22 C 7.267409 9.518129 4.875009 3.508292 8.339679 23 C 7.187715 9.398178 5.085758 2.591224 8.166574 24 C 6.361118 8.529396 4.248289 3.509031 7.341359 25 C 5.528349 7.723647 2.867697 4.831147 6.642147 26 C 4.020012 4.364045 4.422004 11.336534 4.649141 27 C 4.392760 4.472596 5.178354 11.502848 4.771717 28 C 5.477249 5.047315 6.527625 12.816207 5.617895 29 C 6.168886 5.503007 7.202513 13.906876 6.291056 30 C 5.910137 5.410793 6.683837 13.779428 6.198056 31 C 4.904451 4.860913 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354100 9.653348 1.081882 33 H 3.230263 2.148814 6.155133 12.277568 3.145609 34 H 3.250704 5.033369 1.907764 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924532 3.349373 7.712745 8.196458 37 H 6.916002 9.122391 4.071968 5.633674 8.120407 38 H 8.100635 10.332411 5.833654 3.490685 9.141710 39 H 6.617832 8.672974 4.888209 3.492413 7.477190 40 H 5.113214 7.202364 2.520609 5.645557 6.203502 41 H 4.183809 4.542653 4.921153 10.694483 4.576746 42 H 7.116267 6.228513 8.275874 14.908418 7.115908 43 H 6.706918 6.081058 7.445289 14.692669 6.967115 44 H 3.259193 3.956112 4.080552 10.965836 4.116205 45 H 2.519574 4.185867 2.760088 9.209524 3.748492 46 H 5.634115 6.957482 2.985754 9.629464 6.661379 47 H 6.633650 7.914399 3.468600 10.539654 7.738004 48 H 6.077369 6.932107 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379648 4.264189 3.667535 4.343078 19 C 10.372468 8.959370 8.919460 8.913838 9.256539 20 C 7.384578 5.359475 5.276393 4.929842 5.474043 21 C 8.377938 6.405254 6.523187 6.142308 6.763314 22 C 9.257151 7.483797 7.588846 7.339877 7.878810 23 C 9.254696 7.671061 7.620575 7.537463 7.927700 24 C 8.365513 6.824793 6.588380 6.593489 6.867879 25 C 7.388050 5.626418 5.333151 5.231904 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856223 3.584165 4.860732 5.903617 34 H 4.393257 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623966 6.561576 6.817048 6.309177 7.040492 38 H 10.096979 8.346840 8.551725 8.271205 8.857163 39 H 8.612372 7.280029 6.928653 7.069274 7.210598 40 H 6.834638 5.136193 4.614387 4.607191 4.787165 41 H 4.015248 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025830 2.501382 3.715933 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898120 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539434 30 C 5.869055 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766107 7.943260 7.057146 8.899294 7.152640 33 H 5.721521 7.617185 7.213852 11.286195 8.078243 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866203 44 H 3.377432 5.133823 5.001935 9.873143 6.122232 45 H 2.553699 3.920517 3.531724 8.119371 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480478 4.393013 9.429881 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022838 7.913550 6.703410 27 C 8.694170 9.600955 9.353260 8.130393 7.046311 28 C 10.076938 10.983905 10.711872 9.467209 8.407678 29 C 10.839554 11.846170 11.700408 10.510425 9.369554 30 C 10.323208 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178811 9.135875 7.874103 32 H 7.935223 8.383762 8.106409 7.335200 6.827107 33 H 9.098229 10.062452 10.118091 9.212579 8.154997 34 H 5.102212 5.996362 5.841029 4.723049 3.529161 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658448 7.383513 6.400751 42 H 11.916870 12.912448 12.737794 11.527247 10.408356 43 H 11.054534 12.213341 12.313456 11.264018 10.001448 44 H 7.089046 8.246156 8.555590 7.777355 6.541474 45 H 5.419133 6.517999 6.812555 6.091504 4.901708 46 H 6.433541 7.420461 7.299720 6.144563 4.914761 47 H 6.774007 7.930232 8.086159 7.123689 5.812312 48 H 7.826133 8.928375 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602819 6.421551 7.185101 7.198471 33 H 3.146064 3.667070 4.075651 4.067791 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335663 9.140609 10.510371 11.159340 10.518547 38 H 10.050175 10.625911 12.011059 12.843932 12.381469 39 H 8.135199 8.166975 9.449456 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458371 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021873 4.968832 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748188 8.540546 5.215073 5.204980 37 H 9.141722 8.398301 9.278390 5.632252 6.814791 38 H 11.035856 9.143800 10.905530 7.020991 8.938992 39 H 9.430104 7.381661 9.485157 5.010803 8.078686 40 H 7.114324 6.455584 7.563573 2.741052 5.624204 41 H 3.368866 5.263974 4.229929 3.170420 4.520192 42 H 3.389600 7.965406 4.834778 6.929700 6.060201 43 H 2.135722 7.988060 4.097727 6.552745 4.572315 44 H 2.805731 5.153782 2.678457 3.641382 2.557889 45 H 4.104094 4.598002 3.787163 2.554563 3.024519 46 H 4.246286 7.404451 6.242976 2.640671 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512545 48 H 3.062972 7.870789 5.724484 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802575 10.084121 7.318148 5.417769 42 H 11.087428 12.242481 13.915507 11.560492 9.477025 43 H 9.722762 11.166655 13.133754 11.533038 9.224049 44 H 6.024552 7.103989 9.055549 8.290723 6.096728 45 H 4.825723 5.525520 7.338725 6.660949 4.587023 46 H 5.803485 6.868658 8.445219 6.372336 4.036963 47 H 5.371174 6.958324 8.858513 7.543622 5.157159 48 H 6.700474 8.105884 9.917543 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056792 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822386 48 H 3.550469 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694587650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3036 2559. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000000474 0.000000110 2 9 0.000000329 0.000000990 0.000000591 3 9 -0.000000233 0.000000560 -0.000000001 4 8 -0.000000080 0.000000013 -0.000000070 5 7 0.000000517 0.000000069 0.000000293 6 7 0.000000659 -0.000000530 0.000000472 7 7 0.000000643 -0.000000345 0.000000434 8 7 -0.000000076 -0.000000040 -0.000000084 9 7 -0.000000370 -0.000001992 -0.000000985 10 6 0.000000730 -0.000000669 0.000000455 11 6 0.000000821 0.000000001 0.000000571 12 6 0.000000306 0.000000092 0.000000362 13 6 0.000000063 0.000000330 0.000000162 14 6 -0.000000122 0.000000524 0.000000111 15 6 -0.000000460 0.000000756 -0.000000134 16 6 -0.000000332 0.000000453 -0.000000063 17 6 -0.000000020 0.000000066 -0.000000071 18 6 -0.000000116 -0.000000220 -0.000000042 19 6 -0.000000550 -0.000001545 -0.000001040 20 6 -0.000000226 -0.000000530 -0.000000437 21 6 -0.000000105 -0.000000758 -0.000000416 22 6 -0.000000189 -0.000001124 -0.000000523 23 6 -0.000000273 -0.000001305 -0.000000706 24 6 -0.000000407 -0.000001064 -0.000000708 25 6 -0.000000404 -0.000000695 -0.000000491 26 6 0.000000056 0.000000547 0.000000214 27 6 -0.000000099 0.000000455 0.000000077 28 6 -0.000000103 0.000000675 0.000000145 29 6 0.000000037 0.000000985 0.000000363 30 6 0.000000148 0.000001108 0.000000532 31 6 0.000000119 0.000000899 0.000000455 32 1 0.000000787 -0.000000914 0.000000345 33 1 0.000000792 0.000000218 0.000000781 34 1 -0.000000125 -0.000000102 -0.000000140 35 1 0.000000011 0.000000795 0.000000280 36 1 -0.000000078 0.000000015 -0.000000036 37 1 -0.000000010 -0.000000650 -0.000000213 38 1 -0.000000123 -0.000001275 -0.000000549 39 1 -0.000000544 -0.000001181 -0.000000863 40 1 -0.000000407 -0.000000554 -0.000000559 41 1 -0.000000207 0.000000206 -0.000000093 42 1 0.000000014 0.000001161 0.000000410 43 1 0.000000264 0.000001355 0.000000685 44 1 0.000000516 0.000000399 0.000000595 45 1 0.000000411 0.000000004 0.000000341 46 1 -0.000000574 0.000000513 -0.000000311 47 1 -0.000000570 0.000000901 -0.000000176 48 1 -0.000000470 0.000000929 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000040 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= -5.91D-12 DEPred=-1.20D-12 R= 4.91D+00 Trust test= 4.91D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00302 0.00325 0.00410 0.00719 Eigenvalues --- 0.00836 0.00955 0.01095 0.01404 0.01639 Eigenvalues --- 0.01808 0.01921 0.02050 0.02073 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02253 0.02262 0.02275 0.02296 0.02421 Eigenvalues --- 0.02487 0.02501 0.03241 0.04644 0.04696 Eigenvalues --- 0.04901 0.05122 0.05490 0.05556 0.05596 Eigenvalues --- 0.05731 0.05977 0.06750 0.06877 0.07381 Eigenvalues --- 0.07444 0.08559 0.08591 0.09828 0.12761 Eigenvalues --- 0.15161 0.15586 0.15768 0.15865 0.15957 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16078 0.16163 0.16928 0.18370 Eigenvalues --- 0.19016 0.19419 0.20809 0.22000 0.22095 Eigenvalues --- 0.22368 0.22960 0.23251 0.23482 0.23965 Eigenvalues --- 0.24400 0.24670 0.24866 0.24935 0.25021 Eigenvalues --- 0.25095 0.25354 0.25809 0.26212 0.27378 Eigenvalues --- 0.27864 0.29569 0.29824 0.30305 0.31272 Eigenvalues --- 0.32720 0.33574 0.34452 0.34507 0.34529 Eigenvalues --- 0.34649 0.34692 0.34817 0.35339 0.35414 Eigenvalues --- 0.35421 0.35471 0.35490 0.35499 0.35662 Eigenvalues --- 0.35746 0.35967 0.35993 0.36532 0.36857 Eigenvalues --- 0.40237 0.40410 0.41064 0.42008 0.42450 Eigenvalues --- 0.43002 0.44546 0.45507 0.46016 0.46765 Eigenvalues --- 0.46848 0.46964 0.47569 0.47772 0.48104 Eigenvalues --- 0.48443 0.48795 0.49201 0.50945 0.51804 Eigenvalues --- 0.52578 0.54045 0.54414 0.56596 0.59607 Eigenvalues --- 0.63140 0.68276 1.26501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.66690638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82567596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 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D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.397574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976211 6.694763 2 9 0 -1.996081 10.814600 2.800346 3 9 0 2.385669 9.362121 -0.037220 4 8 0 1.081144 8.426677 4.478196 5 7 0 1.112119 11.203153 5.091035 6 7 0 2.121029 10.930788 5.943342 7 7 0 2.693677 12.620087 4.554206 8 7 0 -0.489478 7.380937 6.490353 9 7 0 3.765179 4.212913 11.971180 10 6 0 3.042583 11.805246 5.581959 11 6 0 1.470623 12.207269 4.271771 12 6 0 -0.110441 10.433804 5.115697 13 6 0 -0.055378 9.193668 4.183586 14 6 0 -1.352720 8.342379 4.378588 15 6 0 -1.365413 7.118365 3.455844 16 6 0 -1.475689 7.893888 5.808074 17 6 0 -2.183920 7.277327 8.050171 18 6 0 -0.864560 7.032007 7.769081 19 6 0 2.980338 4.693058 11.260709 20 6 0 0.123023 6.437690 8.679483 21 6 0 -0.115296 6.360952 10.059321 22 6 0 0.815494 5.787395 10.908883 23 6 0 2.015229 5.282805 10.387689 24 6 0 2.268806 5.360816 9.012044 25 6 0 1.328257 5.933730 8.171156 26 6 0 0.068227 9.646936 2.734247 27 6 0 1.184630 9.290383 1.977403 28 6 0 1.298764 9.721226 0.664967 29 6 0 0.334482 10.506833 0.054046 30 6 0 -0.784007 10.869556 0.796807 31 6 0 -0.896213 10.438670 2.108272 32 1 0 3.999161 11.859978 6.084385 33 1 0 0.817753 12.603235 3.506338 34 1 0 0.899805 7.981507 5.328988 35 1 0 -2.211590 8.976515 4.141974 36 1 0 -2.733931 7.069887 8.956924 37 1 0 -1.029192 6.767777 10.479552 38 1 0 0.623809 5.734969 11.975144 39 1 0 3.197297 4.970234 8.609495 40 1 0 1.519206 5.987906 7.105246 41 1 0 1.957970 8.676785 2.422368 42 1 0 0.457835 10.824859 -0.975039 43 1 0 -1.571151 11.482245 0.371400 44 1 0 -0.941232 11.084639 4.838258 45 1 0 -0.252081 10.109414 6.148107 46 1 0 -0.484095 6.498938 3.637844 47 1 0 -2.259493 6.516011 3.635505 48 1 0 -1.365083 7.426624 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440892 3.880610 5.595563 2.843475 0.000000 6 N 5.929250 5.180976 6.188527 3.081978 1.348521 7 N 7.626381 5.322559 5.638297 4.493409 2.190254 8 N 2.553722 5.260803 7.402754 2.758478 4.374076 9 N 9.342942 12.683792 13.138457 9.005812 10.160638 10 C 7.209992 5.840109 6.162431 4.059589 2.080916 11 C 6.591084 4.015303 5.244004 3.806203 1.344607 12 C 4.083924 3.010231 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845406 3.002772 5.874929 2.437359 3.842790 15 C 3.712591 3.806517 5.595226 2.956776 5.049506 16 C 1.734742 4.224665 7.157741 2.930841 4.261704 17 C 1.713113 6.333107 9.520158 4.973997 5.918823 18 C 2.540692 6.346391 8.771075 4.069495 5.336445 19 C 8.183348 11.567877 12.239158 7.971784 9.161684 20 C 3.979761 7.629691 9.468515 4.746038 6.046892 21 C 4.695407 8.721528 10.825986 6.070226 7.045376 22 C 6.069392 9.946161 11.621587 6.956300 7.953979 23 C 6.759370 10.210736 11.200748 6.758590 7.995040 24 C 6.292598 9.301516 9.895114 5.600520 7.130578 25 C 4.977810 7.982463 8.958204 4.462488 6.107428 26 C 5.260607 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621794 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834919 3.615025 2.350759 4.945468 5.144010 30 C 6.921817 2.342287 3.607605 4.795735 4.706057 31 C 5.601527 1.352775 4.066060 3.684372 3.676236 32 H 7.996733 6.915247 6.805637 4.783537 3.123007 33 H 6.773498 3.408122 5.051731 4.296222 2.134982 34 H 4.098493 4.775625 5.736730 0.977193 3.237391 35 H 2.843255 2.285819 6.224882 3.355214 4.111651 36 H 2.447841 7.243670 10.599966 6.037771 6.842593 37 H 4.419284 8.733948 11.357570 6.574324 7.300266 38 H 6.766167 10.809412 12.671120 7.978639 8.805137 39 H 7.118210 9.740328 9.732065 5.787290 7.454985 40 H 4.921870 7.361140 7.946754 3.611217 5.605494 41 H 6.555467 4.510836 2.588858 2.248957 3.770913 42 H 8.868625 4.502815 2.595313 5.989788 6.112973 43 H 7.363314 2.554622 4.507585 5.765148 5.436247 44 H 4.147558 2.310565 6.148628 3.359228 2.072244 45 H 3.493737 3.840094 6.765681 2.719870 2.043210 46 H 4.204655 4.648919 5.471697 2.621515 5.175839 47 H 3.462394 4.386883 6.570143 3.939622 5.954463 48 H 4.608770 3.468556 4.877585 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428828 0.000000 9 N 9.174307 11.262335 7.627447 0.000000 10 C 1.320809 1.357195 5.733685 9.949262 0.000000 11 C 2.201495 1.321381 5.661942 11.333826 2.085491 12 C 2.431347 3.599747 3.369473 10.035814 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286391 14 C 4.606001 5.890921 2.475703 10.044542 5.723481 15 C 5.733890 6.924706 3.169298 10.357392 6.776256 16 C 4.709293 6.425943 1.304314 8.888203 5.980353 17 C 6.026533 8.034787 2.305407 7.756077 7.342374 18 C 5.239042 7.363634 1.377528 6.858529 6.544699 19 C 8.241486 10.387356 6.482331 1.162447 9.101390 20 C 5.627293 7.864363 2.461130 5.389824 6.850485 21 C 6.544145 8.796215 3.730672 4.829841 7.723944 22 C 7.267428 9.518150 4.875012 3.508292 8.339699 23 C 7.187707 9.398166 5.085758 2.591224 8.166562 24 C 6.361082 8.529352 4.248287 3.509031 7.341314 25 C 5.528312 7.723605 2.867694 4.831147 6.642104 26 C 4.020020 4.364042 4.422004 11.336533 4.649145 27 C 4.392772 4.472590 5.178353 11.502848 4.771724 28 C 5.477262 5.047311 6.527625 12.816207 5.617904 29 C 6.168897 5.503006 7.202512 13.906876 6.291065 30 C 5.910144 5.410794 6.683837 13.779426 6.198063 31 C 4.904457 4.860914 5.358899 12.560477 5.426615 32 H 2.100159 2.150233 6.354093 9.653326 1.081882 33 H 3.230263 2.148814 6.155128 12.277556 3.145609 34 H 3.250705 5.033358 1.907763 8.156677 4.390498 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896294 8.924549 3.349373 7.712748 8.196471 37 H 6.916051 9.122445 4.071973 5.633673 8.120459 38 H 8.100670 10.332450 5.833657 3.490685 9.141748 39 H 6.617774 8.672903 4.888206 3.492413 7.477118 40 H 5.113149 7.202292 2.520603 5.645556 6.203428 41 H 4.183823 4.542645 4.921151 10.694483 4.576752 42 H 7.116279 6.228513 8.275873 14.908418 7.115918 43 H 6.706924 6.081061 7.445289 14.692668 6.967122 44 H 3.259191 3.956116 4.080552 10.965833 4.116206 45 H 2.519570 4.185867 2.760086 9.209521 3.748490 46 H 5.634118 6.957472 2.985759 9.629471 6.661377 47 H 6.633652 7.914394 3.468603 10.539659 7.738003 48 H 6.077374 6.932101 4.175960 11.318654 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519062 1.503228 2.479230 17 C 7.206686 4.782656 4.811812 3.912256 4.669375 18 C 6.668403 4.379654 4.264192 3.667535 4.343077 19 C 10.372457 8.959367 8.919459 8.913839 9.256543 20 C 7.384578 5.359478 5.276394 4.929843 5.474045 21 C 8.377965 6.405276 6.523200 6.142312 6.763311 22 C 9.257172 7.483814 7.588856 7.339881 7.878809 23 C 9.254688 7.671060 7.620575 7.537463 7.927704 24 C 8.365477 6.824774 6.588368 6.593487 6.867888 25 C 7.388015 5.626398 5.333138 5.231902 5.558182 26 C 3.299394 2.514436 1.523585 2.534722 2.994945 27 C 3.722115 3.582389 2.532631 3.619744 3.661444 28 C 4.383946 4.722565 3.806927 4.766820 4.654215 29 C 4.687377 5.081693 4.350803 5.121833 5.093485 30 C 4.352954 4.392765 3.848346 4.420318 4.634646 31 C 3.662047 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456586 5.211673 6.627659 7.626977 33 H 1.081165 2.856223 3.584155 4.860727 5.903606 34 H 4.393246 2.660799 1.921889 2.471306 3.063477 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125370 5.740528 5.871103 4.948549 5.668957 37 H 8.624018 6.561615 6.817071 6.309184 7.040485 38 H 10.097015 8.346867 8.551741 8.271210 8.857159 39 H 8.612312 7.279996 6.928633 7.069270 7.210610 40 H 6.834575 5.136152 4.614361 4.607186 4.787181 41 H 4.015235 3.823540 2.724450 3.859961 3.813348 42 H 5.519584 6.129676 5.434664 6.172693 6.057644 43 H 4.999094 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188402 2.810802 4.221649 45 H 3.299900 1.091403 2.176379 2.732218 4.175423 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403251 3.772267 2.451103 2.423350 23 C 6.322747 5.203361 4.267317 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240694 5.749565 10.282113 6.756337 27 C 4.868422 7.230355 6.545455 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848203 8.740506 29 C 6.573662 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088494 31 C 4.527720 6.852623 6.606899 11.480716 7.760638 32 H 6.766106 7.943267 7.057144 8.899274 7.152635 33 H 5.721522 7.617201 7.213857 11.286184 8.078244 34 H 2.424906 4.172537 3.157307 7.094212 3.769957 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939190 37 H 4.825992 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748415 6.894351 42 H 7.638044 10.050784 9.622582 13.916736 10.609860 43 H 6.514816 8.776123 8.661961 13.615659 9.866205 44 H 3.377436 5.133837 5.001942 9.873141 6.122236 45 H 2.553702 3.920532 3.531731 8.119369 4.475502 46 H 2.763881 4.792069 4.182825 8.565721 5.078431 47 H 2.689414 4.480467 4.393010 9.429885 5.578910 48 H 3.434330 5.703751 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030447 9.070785 9.022838 7.913539 6.703398 27 C 8.694181 9.600965 9.353260 8.130382 7.046299 28 C 10.076948 10.983915 10.711872 9.467198 8.407667 29 C 10.839565 11.846179 11.700408 10.510415 9.369543 30 C 10.323219 11.429823 11.446943 10.351618 9.121681 31 C 8.969772 10.100251 10.178811 9.135865 7.874092 32 H 7.935248 8.383781 8.106393 7.335150 6.827060 33 H 9.098256 10.062473 10.118084 9.212545 8.154964 34 H 5.102223 5.996371 5.841029 4.723038 3.529148 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037410 8.658448 7.383502 6.400739 42 H 11.916880 12.912458 12.737794 11.527237 10.408346 43 H 11.054545 12.213351 12.313456 11.264008 10.001439 44 H 7.089068 8.246173 8.555590 7.777338 6.541456 45 H 5.419158 6.518018 6.812554 6.091485 4.901687 46 H 6.433538 7.420460 7.299726 6.144575 4.914773 47 H 6.773997 7.930224 8.086163 7.123702 5.812326 48 H 7.826131 8.928375 8.927835 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619005 5.602830 6.421564 7.185113 7.198480 33 H 3.146048 3.667046 4.075627 4.067772 3.593443 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996675 5.053268 4.100212 36 H 7.294860 8.306591 9.594206 10.024420 9.210168 37 H 8.335684 9.140629 10.510391 11.159360 10.518567 38 H 10.050191 10.625927 12.011074 12.843947 12.381484 39 H 8.135180 8.166955 9.449437 10.585147 10.568390 40 H 5.882131 6.108442 7.447379 8.458350 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928776 4.984976 4.050223 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321361 3.651558 4.732835 5.438466 5.221469 47 H 4.004152 4.723180 5.635485 5.956695 5.402649 48 H 2.662882 3.187412 3.923980 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464850 0.000000 33 H 3.094771 4.161744 0.000000 34 H 4.431292 5.021869 4.968818 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850475 8.748199 8.540567 5.215076 5.204980 37 H 9.141744 8.398353 9.278442 5.632271 6.814799 38 H 11.035871 9.143839 10.905566 7.021004 8.938997 39 H 9.430086 7.381581 9.485101 5.010784 8.078681 40 H 7.114303 6.455506 7.563514 2.741021 5.624198 41 H 3.368866 5.263985 4.229904 3.170420 4.520190 42 H 3.389600 7.965420 4.834759 6.929700 6.060200 43 H 2.135722 7.988069 4.097720 6.552744 4.572316 44 H 2.805731 5.153782 2.678465 3.641382 2.557891 45 H 4.104094 4.597998 3.787167 2.554562 3.024518 46 H 4.246284 7.404451 6.242960 2.640673 3.062152 47 H 4.424729 8.586369 6.822054 3.872560 2.512545 48 H 3.062970 7.870793 5.724470 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305603 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203444 8.802594 10.084136 7.318128 5.417742 42 H 11.087429 12.242500 13.915522 11.560474 9.477005 43 H 9.722766 11.166676 13.133769 11.533021 9.224030 44 H 6.024567 7.104029 9.055576 8.290693 6.096694 45 H 4.825739 5.525564 7.338754 6.660916 4.586981 46 H 5.803478 6.868651 8.445215 6.372353 4.036984 47 H 5.371161 6.958305 8.858501 7.543643 5.157186 48 H 6.700467 8.105880 9.917541 8.081718 5.697197 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984922 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772483 0.000000 46 H 3.490571 6.393709 6.056789 4.762208 4.403497 47 H 4.891589 6.870746 5.982614 4.904771 4.822387 48 H 3.550466 5.129566 4.542701 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695395092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000018 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2944 2778. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000126 0.000000481 0.000000234 2 9 0.000000256 0.000001004 0.000000601 3 9 -0.000000230 0.000000577 -0.000000009 4 8 -0.000000087 0.000000015 -0.000000177 5 7 0.000000458 -0.000000426 0.000000604 6 7 0.000000456 -0.000000299 0.000000123 7 7 0.000001159 -0.000000332 0.000000736 8 7 -0.000000322 0.000000079 -0.000000344 9 7 -0.000000593 -0.000001855 -0.000001186 10 6 0.000000683 -0.000000579 0.000000283 11 6 0.000000654 -0.000000084 0.000000785 12 6 0.000000543 0.000000172 0.000000386 13 6 0.000000049 0.000000432 0.000000150 14 6 -0.000000117 0.000000573 0.000000076 15 6 -0.000000446 0.000000709 -0.000000119 16 6 0.000000247 0.000000139 0.000000189 17 6 -0.000000221 0.000000121 0.000000010 18 6 -0.000000245 -0.000000087 -0.000000397 19 6 -0.000000193 -0.000001778 -0.000000723 20 6 -0.000000176 -0.000000569 -0.000000268 21 6 -0.000000152 -0.000000754 -0.000000252 22 6 -0.000000083 -0.000001129 -0.000000596 23 6 -0.000000442 -0.000001220 -0.000000710 24 6 -0.000000457 -0.000001086 -0.000000695 25 6 -0.000000242 -0.000000761 -0.000000647 26 6 0.000000023 0.000000550 0.000000253 27 6 -0.000000085 0.000000453 0.000000071 28 6 -0.000000127 0.000000673 0.000000163 29 6 0.000000017 0.000001010 0.000000360 30 6 0.000000188 0.000001087 0.000000484 31 6 0.000000201 0.000000888 0.000000435 32 1 0.000000735 -0.000000900 0.000000308 33 1 0.000000630 0.000000333 0.000000580 34 1 -0.000000158 -0.000000122 -0.000000052 35 1 -0.000000021 0.000000814 0.000000265 36 1 -0.000000008 0.000000030 -0.000000039 37 1 -0.000000006 -0.000000595 -0.000000234 38 1 -0.000000105 -0.000001250 -0.000000534 39 1 -0.000000529 -0.000001225 -0.000000874 40 1 -0.000000464 -0.000000564 -0.000000563 41 1 -0.000000179 0.000000207 -0.000000091 42 1 0.000000018 0.000001151 0.000000429 43 1 0.000000253 0.000001350 0.000000695 44 1 0.000000512 0.000000401 0.000000520 45 1 0.000000384 0.000000011 0.000000332 46 1 -0.000000591 0.000000524 -0.000000314 47 1 -0.000000590 0.000000892 -0.000000175 48 1 -0.000000470 0.000000940 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001855 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000057 Search for a local minimum. Step number 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= -1.82D-11 DEPred=-9.40D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00325 0.00408 0.00714 Eigenvalues --- 0.00827 0.00961 0.01100 0.01403 0.01640 Eigenvalues --- 0.01808 0.01922 0.02051 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02254 0.02262 0.02275 0.02296 0.02425 Eigenvalues --- 0.02487 0.02502 0.03246 0.04643 0.04696 Eigenvalues --- 0.04943 0.05125 0.05491 0.05554 0.05597 Eigenvalues --- 0.05763 0.05982 0.06749 0.06876 0.07389 Eigenvalues --- 0.07440 0.08572 0.08595 0.09835 0.12758 Eigenvalues --- 0.15136 0.15590 0.15783 0.15862 0.15958 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16078 0.16164 0.16914 0.18434 Eigenvalues --- 0.19032 0.19404 0.20822 0.22010 0.22182 Eigenvalues --- 0.22405 0.22962 0.23240 0.23481 0.23961 Eigenvalues --- 0.24434 0.24668 0.24860 0.24932 0.25022 Eigenvalues --- 0.25096 0.25368 0.25808 0.26226 0.27357 Eigenvalues --- 0.27847 0.29566 0.29815 0.30298 0.31274 Eigenvalues --- 0.32685 0.33582 0.34450 0.34507 0.34523 Eigenvalues --- 0.34632 0.34691 0.34819 0.35339 0.35414 Eigenvalues --- 0.35421 0.35468 0.35490 0.35500 0.35658 Eigenvalues --- 0.35726 0.35967 0.36018 0.36527 0.36845 Eigenvalues --- 0.40257 0.40403 0.41100 0.42002 0.42456 Eigenvalues --- 0.42997 0.44564 0.45513 0.45971 0.46759 Eigenvalues --- 0.46840 0.46962 0.47563 0.47759 0.48104 Eigenvalues --- 0.48441 0.48781 0.49263 0.50983 0.51802 Eigenvalues --- 0.52552 0.54047 0.54393 0.56584 0.59592 Eigenvalues --- 0.63237 0.68275 1.26566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.88504442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83732616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04395 D14 -1.56238 0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57519 0.00000 0.00000 0.00001 0.00001 2.57520 D16 0.53494 0.00000 0.00000 0.00001 0.00001 0.53496 D17 1.53884 0.00000 0.00000 0.00001 0.00001 1.53885 D18 -0.60677 0.00000 0.00000 0.00002 0.00002 -0.60675 D19 -2.64702 0.00000 0.00000 0.00002 0.00002 -2.64700 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 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0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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=-1.099895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976217 6.694763 2 9 0 -1.996083 10.814591 2.800341 3 9 0 2.385682 9.362135 -0.037213 4 8 0 1.081145 8.426676 4.478196 5 7 0 1.112110 11.203154 5.091039 6 7 0 2.121024 10.930786 5.943339 7 7 0 2.693657 12.620105 4.554221 8 7 0 -0.489478 7.380929 6.490348 9 7 0 3.765176 4.212903 11.971176 10 6 0 3.042572 11.805253 5.581963 11 6 0 1.470604 12.207283 4.271786 12 6 0 -0.110447 10.433800 5.115697 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352718 8.342372 4.378584 15 6 0 -1.365406 7.118358 3.455840 16 6 0 -1.475687 7.893882 5.808070 17 6 0 -2.183916 7.277336 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980336 4.693050 11.260706 20 6 0 0.123025 6.437690 8.679481 21 6 0 -0.115276 6.360991 10.059325 22 6 0 0.815514 5.787431 10.908886 23 6 0 2.015228 5.282800 10.387686 24 6 0 2.268787 5.360772 9.012035 25 6 0 1.328240 5.933690 8.171148 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290388 1.977406 28 6 0 1.298773 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108269 32 1 0 3.999151 11.859986 6.084386 33 1 0 0.817728 12.603254 3.506360 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211590 8.976506 4.141968 36 1 0 -2.733924 7.069901 8.956929 37 1 0 -1.029155 6.767849 10.479559 38 1 0 0.623843 5.735035 11.975151 39 1 0 3.197262 4.970159 8.609482 40 1 0 1.519174 5.987837 7.105233 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941239 11.084632 4.838256 45 1 0 -0.252089 10.109408 6.148106 46 1 0 -0.484088 6.498932 3.637843 47 1 0 -2.259485 6.516003 3.635499 48 1 0 -1.365073 7.426617 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880611 5.595561 2.843478 0.000000 6 N 5.929239 5.180976 6.188514 3.081973 1.348521 7 N 7.626366 5.322559 5.638305 4.493420 2.190255 8 N 2.553723 5.260803 7.402755 2.758477 4.374077 9 N 9.342941 12.683793 13.138455 9.005812 10.160643 10 C 7.209980 5.840109 6.162424 4.059591 2.080916 11 C 6.591069 4.015304 5.244017 3.806215 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806517 5.595232 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918809 18 C 2.540691 6.346388 8.771074 4.069492 5.336438 19 C 8.183347 11.567878 12.239156 7.971784 9.161688 20 C 3.979761 7.629690 9.468514 4.746036 6.046888 21 C 4.695408 8.721516 10.825975 6.070212 7.045345 22 C 6.069393 9.946151 11.621576 6.956288 7.953953 23 C 6.759370 10.210736 11.200747 6.758590 7.995041 24 C 6.292596 9.301527 9.895123 5.600532 7.130606 25 C 4.977808 7.982474 8.958215 4.462503 6.107457 26 C 5.260604 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834919 3.615025 2.350759 4.945468 5.144009 30 C 6.921815 2.342287 3.607605 4.795734 4.706057 31 C 5.601524 1.352775 4.066060 3.684372 3.676236 32 H 7.996722 6.915246 6.805624 4.783536 3.123007 33 H 6.773481 3.408125 5.051756 4.296238 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037767 6.842577 37 H 4.419286 8.733925 11.357549 6.574300 7.300211 38 H 6.766169 10.809396 12.671102 7.978621 8.805097 39 H 7.118208 9.740347 9.732084 5.787313 7.455034 40 H 4.921866 7.361161 7.946777 3.611250 5.605552 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363311 2.554621 4.507585 5.765148 5.436247 44 H 4.147545 2.310566 6.148626 3.359227 2.072242 45 H 3.493721 3.840095 6.765680 2.719871 2.043210 46 H 4.204662 4.648919 5.471704 2.621515 5.175840 47 H 3.462407 4.386882 6.570149 3.939622 5.954464 48 H 4.608777 3.468557 4.877590 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428833 0.000000 9 N 9.174313 11.262345 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949271 0.000000 11 C 2.201494 1.321381 5.661946 11.333833 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408520 2.965740 10.002560 4.286391 14 C 4.605999 5.890925 2.475703 10.044541 5.723481 15 C 5.733886 6.924713 3.169295 10.357388 6.776256 16 C 4.709290 6.425943 1.304314 8.888202 5.980352 17 C 6.026521 8.034773 2.305408 7.756076 7.342361 18 C 5.239036 7.363629 1.377528 6.858528 6.544694 19 C 8.241491 10.387364 6.482331 1.162447 9.101398 20 C 5.627290 7.864361 2.461130 5.389824 6.850482 21 C 6.544112 8.796180 3.730669 4.829841 7.723909 22 C 7.267401 9.518121 4.875009 3.508292 8.339669 23 C 7.187709 9.398171 5.085758 2.591224 8.166566 24 C 6.361115 8.529392 4.248289 3.509031 7.341354 25 C 5.528346 7.723643 2.867697 4.831147 6.642144 26 C 4.020013 4.364047 4.422004 11.336533 4.649143 27 C 4.392761 4.472598 5.178354 11.502847 4.771719 28 C 5.477251 5.047318 6.527625 12.816205 5.617898 29 C 6.168888 5.503011 7.202513 13.906875 6.291060 30 C 5.910139 5.410797 6.683837 13.779427 6.198059 31 C 4.904452 4.860917 5.358900 12.560478 5.426612 32 H 2.100158 2.150233 6.354096 9.653337 1.081882 33 H 3.230262 2.148815 6.155132 12.277563 3.145609 34 H 3.250702 5.033367 1.907763 8.156677 4.390501 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896280 8.924530 3.349373 7.712745 8.196454 37 H 6.915993 9.122382 4.071967 5.633674 8.120397 38 H 8.100626 10.332401 5.833654 3.490684 9.141699 39 H 6.617831 8.672972 4.888210 3.492413 7.477187 40 H 5.113215 7.202364 2.520609 5.645557 6.203501 41 H 4.183810 4.542653 4.921152 10.694482 4.576746 42 H 7.116270 6.228517 8.275873 14.908417 7.115912 43 H 6.706920 6.081062 7.445289 14.692668 6.967119 44 H 3.259193 3.956112 4.080553 10.965836 4.116205 45 H 2.519575 4.185867 2.760087 9.209524 3.748492 46 H 5.634114 6.957482 2.985755 9.629466 6.661379 47 H 6.633649 7.914400 3.468601 10.539655 7.738004 48 H 6.077369 6.932108 4.175957 11.318649 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559822 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206670 4.782644 4.811808 3.912257 4.669381 18 C 6.668397 4.379647 4.264189 3.667534 4.343078 19 C 10.372463 8.959369 8.919459 8.913838 9.256540 20 C 7.384575 5.359474 5.276392 4.929843 5.474044 21 C 8.377932 6.405252 6.523186 6.142308 6.763315 22 C 9.257145 7.483795 7.588845 7.339877 7.878812 23 C 9.254691 7.671059 7.620574 7.537463 7.927701 24 C 8.365510 6.824794 6.588380 6.593490 6.867879 25 C 7.388048 5.626419 5.333151 5.231905 5.558174 26 C 3.299403 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383958 4.722564 3.806927 4.766821 4.654220 29 C 4.687386 5.081692 4.350804 5.121835 5.093489 30 C 4.352961 4.392765 3.848346 4.420319 4.634648 31 C 3.662053 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626976 33 H 1.081165 2.856223 3.584166 4.860733 5.903619 34 H 4.393255 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623959 6.561572 6.817046 6.309176 7.040493 38 H 10.096971 8.346836 8.551723 8.271205 8.857164 39 H 8.612370 7.280031 6.928654 7.069275 7.210598 40 H 6.834639 5.136195 4.614388 4.607192 4.787165 41 H 4.015248 3.823539 2.724450 3.859963 3.813354 42 H 5.519593 6.129675 5.434664 6.172694 6.057648 43 H 4.999099 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221649 45 H 3.299898 1.091403 2.176379 2.732217 4.175423 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766105 7.943256 7.057140 8.899283 7.152633 33 H 5.721522 7.617185 7.213851 11.286190 8.078241 34 H 2.424905 4.172534 3.157305 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632050 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377433 5.133825 5.001936 9.873143 6.122233 45 H 2.553698 3.920516 3.531723 8.119371 4.475498 46 H 2.763881 4.792074 4.182826 8.565716 5.078430 47 H 2.689416 4.480478 4.393014 9.429882 5.578911 48 H 3.434330 5.703756 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070773 9.022838 7.913550 6.703410 27 C 8.694168 9.600954 9.353259 8.130392 7.046311 28 C 10.076936 10.983904 10.711871 9.467208 8.407678 29 C 10.839552 11.846168 11.700407 10.510425 9.369554 30 C 10.323207 11.429812 11.446943 10.351628 9.121691 31 C 8.969759 10.100240 10.178810 9.135875 7.874103 32 H 7.935212 8.383750 8.106399 7.335193 6.827102 33 H 9.098225 10.062447 10.118088 9.212577 8.154996 34 H 5.102210 5.996361 5.841028 4.723049 3.529161 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037398 8.658446 7.383513 6.400751 42 H 11.916869 12.912447 12.737793 11.527247 10.408356 43 H 11.054533 12.213340 12.313455 11.264018 10.001449 44 H 7.089045 8.246155 8.555590 7.777356 6.541476 45 H 5.419131 6.517997 6.812555 6.091506 4.901710 46 H 6.433543 7.420463 7.299721 6.144564 4.914762 47 H 6.774009 7.930234 8.086161 7.123690 5.812313 48 H 7.826134 8.928376 8.927831 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602821 6.421554 7.185105 7.198474 33 H 3.146066 3.667070 4.075652 4.067793 3.593459 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335661 9.140606 10.510369 11.159338 10.518545 38 H 10.050173 10.625909 12.011057 12.843930 12.381467 39 H 8.135199 8.166975 9.449457 10.585166 10.568409 40 H 5.882156 6.108468 7.447402 8.458372 8.302533 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221473 47 H 4.004154 4.723184 5.635490 5.956698 5.402650 48 H 2.662884 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464846 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021871 4.968831 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850471 8.748183 8.540546 5.215072 5.204980 37 H 9.141721 8.398289 9.278385 5.632250 6.814790 38 H 11.035854 9.143787 10.905524 7.020989 8.938991 39 H 9.430105 7.381656 9.485156 5.010804 8.078687 40 H 7.114325 6.455582 7.563574 2.741054 5.624205 41 H 3.368866 5.263975 4.229927 3.170420 4.520192 42 H 3.389600 7.965411 4.834780 6.929699 6.060202 43 H 2.135722 7.988064 4.097731 6.552745 4.572316 44 H 2.805730 5.153782 2.678456 3.641382 2.557890 45 H 4.104094 4.598002 3.787163 2.554563 3.024517 46 H 4.246286 7.404451 6.242977 2.640671 3.062152 47 H 4.424730 8.586369 6.822064 3.872559 2.512545 48 H 3.062972 7.870790 5.724486 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802573 10.084119 7.318149 5.417769 42 H 11.087428 12.242479 13.915505 11.560493 9.477026 43 H 9.722763 11.166654 13.133752 11.533039 9.224050 44 H 6.024554 7.103987 9.055548 8.290725 6.096732 45 H 4.825722 5.525516 7.338722 6.660952 4.587026 46 H 5.803485 6.868660 8.445221 6.372337 4.036963 47 H 5.371174 6.958326 8.858516 7.543623 5.157159 48 H 6.700474 8.105885 9.917545 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393714 6.056792 4.762207 4.403496 47 H 4.891594 6.870750 5.982614 4.904770 4.822386 48 H 3.550470 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694966930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000000482 0.000000125 2 9 0.000000354 0.000000982 0.000000583 3 9 -0.000000204 0.000000547 -0.000000018 4 8 -0.000000059 0.000000016 -0.000000066 5 7 0.000000659 0.000000084 0.000000395 6 7 0.000000591 -0.000000528 0.000000434 7 7 0.000000720 -0.000000379 0.000000519 8 7 -0.000000113 -0.000000070 -0.000000017 9 7 -0.000000427 -0.000001962 -0.000001036 10 6 0.000000728 -0.000000656 0.000000449 11 6 0.000000607 -0.000000039 0.000000437 12 6 0.000000373 0.000000177 0.000000351 13 6 0.000000048 0.000000304 0.000000134 14 6 -0.000000159 0.000000479 0.000000076 15 6 -0.000000464 0.000000797 -0.000000124 16 6 -0.000000298 0.000000494 -0.000000063 17 6 0.000000036 0.000000072 -0.000000109 18 6 -0.000000047 -0.000000248 0.000000000 19 6 -0.000000197 -0.000001751 -0.000000725 20 6 -0.000000213 -0.000000548 -0.000000415 21 6 -0.000000142 -0.000000711 -0.000000575 22 6 -0.000000440 -0.000001022 -0.000000451 23 6 -0.000000355 -0.000001260 -0.000000801 24 6 -0.000000378 -0.000001029 -0.000000973 25 6 -0.000000552 -0.000000620 -0.000000500 26 6 0.000000043 0.000000564 0.000000194 27 6 -0.000000100 0.000000450 0.000000089 28 6 -0.000000132 0.000000688 0.000000166 29 6 0.000000050 0.000000987 0.000000354 30 6 0.000000132 0.000001110 0.000000567 31 6 0.000000109 0.000000886 0.000000453 32 1 0.000000795 -0.000000924 0.000000355 33 1 0.000000806 0.000000226 0.000000783 34 1 -0.000000129 -0.000000117 -0.000000124 35 1 0.000000020 0.000000798 0.000000283 36 1 -0.000000079 0.000000011 -0.000000042 37 1 0.000000013 -0.000000682 -0.000000207 38 1 -0.000000115 -0.000001302 -0.000000488 39 1 -0.000000488 -0.000001199 -0.000000854 40 1 -0.000000386 -0.000000556 -0.000000523 41 1 -0.000000215 0.000000206 -0.000000097 42 1 0.000000013 0.000001162 0.000000402 43 1 0.000000263 0.000001356 0.000000680 44 1 0.000000504 0.000000377 0.000000609 45 1 0.000000407 0.000000009 0.000000338 46 1 -0.000000564 0.000000509 -0.000000309 47 1 -0.000000564 0.000000904 -0.000000178 48 1 -0.000000468 0.000000925 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000058 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= -3.00D-11 DEPred=-1.10D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00305 0.00325 0.00411 0.00721 Eigenvalues --- 0.00838 0.00954 0.01089 0.01407 0.01639 Eigenvalues --- 0.01808 0.01921 0.02049 0.02073 0.02080 Eigenvalues --- 0.02139 0.02150 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02253 0.02262 0.02275 0.02296 0.02420 Eigenvalues --- 0.02487 0.02501 0.03242 0.04644 0.04697 Eigenvalues --- 0.04887 0.05119 0.05491 0.05556 0.05595 Eigenvalues --- 0.05726 0.05977 0.06750 0.06873 0.07381 Eigenvalues --- 0.07448 0.08562 0.08594 0.09822 0.12769 Eigenvalues --- 0.15176 0.15588 0.15768 0.15864 0.15957 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16020 0.16078 0.16168 0.16940 0.18356 Eigenvalues --- 0.19018 0.19411 0.20820 0.21991 0.22066 Eigenvalues --- 0.22359 0.22962 0.23260 0.23485 0.23965 Eigenvalues --- 0.24397 0.24664 0.24864 0.24936 0.25026 Eigenvalues --- 0.25097 0.25356 0.25810 0.26209 0.27382 Eigenvalues --- 0.27869 0.29570 0.29826 0.30310 0.31279 Eigenvalues --- 0.32713 0.33586 0.34447 0.34505 0.34523 Eigenvalues --- 0.34632 0.34692 0.34818 0.35339 0.35414 Eigenvalues --- 0.35422 0.35468 0.35490 0.35499 0.35662 Eigenvalues --- 0.35740 0.35967 0.36005 0.36534 0.36862 Eigenvalues --- 0.40233 0.40400 0.41156 0.42047 0.42446 Eigenvalues --- 0.43007 0.44552 0.45511 0.45905 0.46736 Eigenvalues --- 0.46854 0.46963 0.47571 0.47770 0.48104 Eigenvalues --- 0.48437 0.48824 0.49213 0.50961 0.51788 Eigenvalues --- 0.52561 0.54046 0.54406 0.56597 0.59612 Eigenvalues --- 0.63181 0.68237 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.73847008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81746323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.074994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694766 2 9 0 -1.996081 10.814601 2.800344 3 9 0 2.385666 9.362114 -0.037222 4 8 0 1.081143 8.426680 4.478197 5 7 0 1.112121 11.203154 5.091034 6 7 0 2.121026 10.930791 5.943347 7 7 0 2.693685 12.620081 4.554205 8 7 0 -0.489478 7.380940 6.490354 9 7 0 3.765180 4.212909 11.971178 10 6 0 3.042584 11.805244 5.581964 11 6 0 1.470631 12.207265 4.271766 12 6 0 -0.110441 10.433808 5.115695 13 6 0 -0.055379 9.193671 4.183586 14 6 0 -1.352721 8.342382 4.378590 15 6 0 -1.365415 7.118367 3.455847 16 6 0 -1.475688 7.893892 5.808076 17 6 0 -2.183919 7.277331 8.050173 18 6 0 -0.864560 7.032009 7.769082 19 6 0 2.980339 4.693055 11.260708 20 6 0 0.123023 6.437691 8.679484 21 6 0 -0.115303 6.360936 10.059320 22 6 0 0.815487 5.787378 10.908881 23 6 0 2.015230 5.282804 10.387688 24 6 0 2.268814 5.360831 9.012045 25 6 0 1.328265 5.933747 8.171159 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977401 28 6 0 1.298762 9.721221 0.664965 29 6 0 0.334479 10.506828 0.054043 30 6 0 -0.784009 10.869552 0.796804 31 6 0 -0.896215 10.438669 2.108270 32 1 0 3.999159 11.859977 6.084394 33 1 0 0.817766 12.603228 3.506327 34 1 0 0.899804 7.981510 5.328988 35 1 0 -2.211591 8.976518 4.141976 36 1 0 -2.733930 7.069893 8.956927 37 1 0 -1.029205 6.767747 10.479550 38 1 0 0.623796 5.734937 11.975140 39 1 0 3.197310 4.970262 8.609497 40 1 0 1.519220 5.987936 7.105250 41 1 0 1.957968 8.676783 2.422367 42 1 0 0.457832 10.824852 -0.975042 43 1 0 -1.571153 11.482241 0.371397 44 1 0 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6.333109 9.520157 4.973997 5.918823 18 C 2.540692 6.346392 8.771074 4.069495 5.336446 19 C 8.183349 11.567880 12.239158 7.971785 9.161687 20 C 3.979761 7.629694 9.468514 4.746039 6.046893 21 C 4.695407 8.721536 10.825991 6.070232 7.045389 22 C 6.069391 9.946168 11.621591 6.956306 7.953991 23 C 6.759371 10.210739 11.200748 6.758592 7.995042 24 C 6.292599 9.301514 9.895108 5.600515 7.130568 25 C 4.977811 7.982460 8.958198 4.462483 6.107416 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654951 28 C 7.588036 4.075698 1.342902 4.032857 4.671300 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601528 1.352775 4.066060 3.684372 3.676239 32 H 7.996727 6.915252 6.805650 4.783536 3.123007 33 H 6.773502 3.408128 5.051720 4.296214 2.134982 34 H 4.098492 4.775625 5.736730 0.977193 3.237389 35 H 2.843255 2.285819 6.224882 3.355214 4.111652 36 H 2.447840 7.243671 10.599965 6.037771 6.842593 37 H 4.419283 8.733961 11.357578 6.574334 7.300288 38 H 6.766166 10.809423 12.671127 7.978647 8.805156 39 H 7.118211 9.740322 9.732055 5.787282 7.454967 40 H 4.921872 7.361131 7.946742 3.611204 5.605470 41 H 6.555466 4.510836 2.588857 2.248958 3.770913 42 H 8.868625 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436251 44 H 4.147562 2.310564 6.148627 3.359227 2.072244 45 H 3.493735 3.840093 6.765682 2.719870 2.043209 46 H 4.204655 4.648918 5.471695 2.621516 5.175838 47 H 3.462394 4.386883 6.570142 3.939623 5.954463 48 H 4.608769 3.468556 4.877584 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428826 0.000000 9 N 9.174308 11.262332 7.627448 0.000000 10 C 1.320809 1.357195 5.733681 9.949259 0.000000 11 C 2.201495 1.321381 5.661941 11.333826 2.085491 12 C 2.431346 3.599747 3.369475 10.035820 3.469843 13 C 3.294098 4.408514 2.965741 10.002562 4.286391 14 C 4.606000 5.890921 2.475703 10.044543 5.723480 15 C 5.733891 6.924705 3.169297 10.357391 6.776256 16 C 4.709289 6.425941 1.304314 8.888204 5.980350 17 C 6.026528 8.034786 2.305407 7.756078 7.342370 18 C 5.239039 7.363632 1.377528 6.858530 6.544695 19 C 8.241487 10.387353 6.482332 1.162447 9.101387 20 C 5.627291 7.864361 2.461131 5.389825 6.850481 21 C 6.544156 8.796226 3.730674 4.829842 7.723954 22 C 7.267439 9.518160 4.875013 3.508292 8.339708 23 C 7.187706 9.398163 5.085759 2.591224 8.166558 24 C 6.361069 8.529335 4.248286 3.509032 7.341297 25 C 5.528297 7.723587 2.867692 4.831147 6.642086 26 C 4.020025 4.364044 4.422004 11.336535 4.649150 27 C 4.392779 4.472591 5.178353 11.502849 4.771730 28 C 5.477270 5.047315 6.527624 12.816207 5.617913 29 C 6.168905 5.503012 7.202512 13.906877 6.291075 30 C 5.910151 5.410801 6.683837 13.779429 6.198071 31 C 4.904461 4.860919 5.358900 12.560480 5.426621 32 H 2.100158 2.150233 6.354088 9.653321 1.081882 33 H 3.230263 2.148814 6.155128 12.277557 3.145610 34 H 3.250704 5.033353 1.907763 8.156679 4.390495 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896289 8.924548 3.349373 7.712749 8.196465 37 H 6.916070 9.122469 4.071976 5.633673 8.120480 38 H 8.100687 10.332469 5.833659 3.490685 9.141765 39 H 6.617753 8.672875 4.888204 3.492414 7.477090 40 H 5.113121 7.202260 2.520600 5.645557 6.203396 41 H 4.183830 4.542643 4.921151 10.694484 4.576757 42 H 7.116287 6.228520 8.275873 14.908419 7.115929 43 H 6.706930 6.081069 7.445289 14.692670 6.967130 44 H 3.259190 3.956117 4.080556 10.965840 4.116206 45 H 2.519568 4.185867 2.760089 9.209529 3.748489 46 H 5.634119 6.957470 2.985758 9.629470 6.661377 47 H 6.633651 7.914394 3.468602 10.539657 7.738002 48 H 6.077376 6.932101 4.175959 11.318653 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206687 4.782659 4.811813 3.912256 4.669374 18 C 6.668403 4.379657 4.264193 3.667535 4.343076 19 C 10.372457 8.959373 8.919462 8.913840 9.256542 20 C 7.384578 5.359482 5.276396 4.929843 5.474043 21 C 8.377978 6.405290 6.523207 6.142314 6.763308 22 C 9.257184 7.483827 7.588863 7.339882 7.878806 23 C 9.254688 7.671065 7.620577 7.537464 7.927702 24 C 8.365464 6.824771 6.588365 6.593486 6.867888 25 C 7.388001 5.626392 5.333134 5.231901 5.558183 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722112 3.582390 2.532631 3.619744 3.661443 28 C 4.383944 4.722566 3.806927 4.766819 4.654214 29 C 4.687378 5.081693 4.350804 5.121833 5.093484 30 C 4.352958 4.392765 3.848346 4.420318 4.634645 31 C 3.662050 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211674 6.627659 7.626977 33 H 1.081165 2.856224 3.584151 4.860727 5.903603 34 H 4.393241 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125371 5.740530 5.871104 4.948549 5.668956 37 H 8.624043 6.561637 6.817082 6.309188 7.040481 38 H 10.097035 8.346885 8.551751 8.271213 8.857155 39 H 8.612290 7.279987 6.928626 7.069268 7.210612 40 H 6.834548 5.136137 4.614349 4.607183 4.787184 41 H 4.015230 3.823541 2.724450 3.859960 3.813348 42 H 5.519586 6.129676 5.434664 6.172693 6.057643 43 H 4.999099 5.073584 4.697649 5.095491 5.347856 44 H 2.719975 1.091225 2.188402 2.810803 4.221651 45 H 3.299901 1.091403 2.176379 2.732216 4.175423 46 H 6.066943 4.219816 2.782662 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227379 0.000000 21 C 4.719500 3.025826 2.501382 3.715934 1.402369 22 C 5.975375 4.403250 3.772268 2.451104 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798602 24 C 5.541039 4.942166 3.762422 2.451261 2.423766 25 C 4.157942 3.762353 2.485222 3.716717 1.401771 26 C 3.860733 6.240694 5.749565 10.282115 6.756338 27 C 4.868422 7.230355 6.545455 10.513789 7.360893 28 C 6.122768 8.523084 7.898120 11.848204 8.740506 29 C 6.573662 8.983879 8.545986 12.899220 9.539435 30 C 5.869056 8.214327 7.959013 12.720563 9.088495 31 C 4.527720 6.852624 6.606900 11.480718 7.760640 32 H 6.766102 7.943261 7.057138 8.899269 7.152629 33 H 5.721523 7.617206 7.213860 11.286186 8.078246 34 H 2.424905 4.172537 3.157307 7.094214 3.769958 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825994 2.737684 2.728292 4.581594 2.162592 38 H 6.863060 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407270 40 H 3.779524 4.033443 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265725 9.748416 6.894350 42 H 7.638044 10.050784 9.622582 13.916737 10.609861 43 H 6.514817 8.776124 8.661962 13.615661 9.866206 44 H 3.377439 5.133842 5.001948 9.873148 6.122243 45 H 2.553701 3.920533 3.531734 8.119376 4.475508 46 H 2.763881 4.792067 4.182824 8.565719 5.078429 47 H 2.689414 4.480465 4.393008 9.429883 5.578907 48 H 3.434330 5.703750 5.399354 10.234000 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414856 2.789174 2.410114 1.385624 0.000000 26 C 8.030453 9.070791 9.022840 7.913535 6.703394 27 C 8.694186 9.600970 9.353261 8.130377 7.046293 28 C 10.076954 10.983920 10.711873 9.467193 8.407662 29 C 10.839570 11.846185 11.700409 10.510411 9.369538 30 C 10.323226 11.429829 11.446945 10.351614 9.121677 31 C 8.969779 10.100258 10.178813 9.135861 7.874088 32 H 7.935256 8.383788 8.106387 7.335129 6.827039 33 H 9.098271 10.062486 10.118086 9.212534 8.154952 34 H 5.102229 5.996377 5.841030 4.723034 3.529142 35 H 6.800783 8.069995 8.397527 7.540875 6.166308 36 H 2.928327 4.248922 5.272123 5.286906 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245280 9.037414 8.658448 7.383497 6.400733 42 H 11.916886 12.912463 12.737795 11.527233 10.408341 43 H 11.054552 12.213357 12.313458 11.264005 10.001435 44 H 7.089084 8.246187 8.555596 7.777336 6.541453 45 H 5.419173 6.518032 6.812561 6.091483 4.901682 46 H 6.433534 7.420456 7.299724 6.144576 4.914775 47 H 6.773990 7.930218 8.086160 7.123704 5.812329 48 H 7.826129 8.928373 8.927834 7.816201 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619011 5.602839 6.421576 7.185125 7.198490 33 H 3.146043 3.667037 4.075618 4.067766 3.593443 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762015 4.039579 4.996675 5.053268 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335695 9.140638 10.510400 11.159371 10.518578 38 H 10.050200 10.625935 12.011082 12.843956 12.381493 39 H 8.135172 8.166946 9.449428 10.585139 10.568382 40 H 5.882120 6.108431 7.447368 8.458340 8.302502 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984975 4.050222 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438464 5.221468 47 H 4.004152 4.723179 5.635484 5.956694 5.402648 48 H 2.662881 3.187412 3.923979 4.232592 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094771 4.161744 0.000000 34 H 4.431291 5.021867 4.968813 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850475 8.748191 8.540573 5.215075 5.204979 37 H 9.141755 8.398371 9.278468 5.632280 6.814804 38 H 11.035881 9.143854 10.905587 7.021012 8.939000 39 H 9.430079 7.381549 9.485080 5.010777 8.078678 40 H 7.114293 6.455471 7.563489 2.741007 5.624195 41 H 3.368866 5.263993 4.229893 3.170420 4.520190 42 H 3.389600 7.965433 4.834754 6.929699 6.060201 43 H 2.135722 7.988079 4.097723 6.552744 4.572316 44 H 2.805730 5.153781 2.678469 3.641383 2.557892 45 H 4.104093 4.597996 3.787168 2.554564 3.024515 46 H 4.246283 7.404451 6.242955 2.640673 3.062152 47 H 4.424729 8.586369 6.822052 3.872560 2.512545 48 H 3.062969 7.870796 5.724467 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305594 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763258 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802603 10.084143 7.318118 5.417730 42 H 11.087429 12.242510 13.915531 11.560465 9.476994 43 H 9.722767 11.166688 13.133779 11.533014 9.224021 44 H 6.024572 7.104052 9.055596 8.290685 6.096681 45 H 4.825740 5.525587 7.338774 6.660909 4.586967 46 H 5.803477 6.868646 8.445210 6.372356 4.036989 47 H 5.371160 6.958295 8.858492 7.543648 5.157194 48 H 6.700466 8.105877 9.917539 8.081719 5.697199 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984921 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490570 6.393708 6.056788 4.762209 4.403497 47 H 4.891588 6.870745 5.982613 4.904773 4.822385 48 H 3.550465 5.129565 4.542700 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694538712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000037 -0.000007 0.000013 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3146 1518. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 0.000000457 0.000000213 2 9 0.000000257 0.000000999 0.000000600 3 9 -0.000000241 0.000000585 -0.000000008 4 8 -0.000000064 0.000000027 -0.000000321 5 7 0.000000448 -0.000000212 0.000000367 6 7 0.000000579 -0.000000399 0.000000391 7 7 0.000000865 -0.000000347 0.000000537 8 7 -0.000000329 0.000000082 -0.000000304 9 7 -0.000000528 -0.000001892 -0.000001132 10 6 0.000000685 -0.000000658 0.000000298 11 6 0.000000778 0.000000044 0.000000827 12 6 0.000000489 0.000000004 0.000000340 13 6 0.000000088 0.000000505 0.000000163 14 6 -0.000000094 0.000000531 0.000000085 15 6 -0.000000441 0.000000699 -0.000000100 16 6 0.000000169 0.000000185 0.000000097 17 6 -0.000000161 0.000000157 -0.000000071 18 6 -0.000000242 -0.000000167 -0.000000221 19 6 -0.000000438 -0.000001635 -0.000000940 20 6 -0.000000213 -0.000000527 -0.000000333 21 6 -0.000000093 -0.000000792 -0.000000252 22 6 0.000000137 -0.000001215 -0.000000656 23 6 -0.000000481 -0.000001199 -0.000000697 24 6 -0.000000503 -0.000001098 -0.000000532 25 6 -0.000000169 -0.000000812 -0.000000542 26 6 0.000000053 0.000000526 0.000000299 27 6 -0.000000034 0.000000443 0.000000028 28 6 -0.000000162 0.000000674 0.000000192 29 6 0.000000050 0.000001002 0.000000353 30 6 0.000000210 0.000001088 0.000000453 31 6 0.000000124 0.000000934 0.000000432 32 1 0.000000767 -0.000000894 0.000000322 33 1 0.000000702 0.000000283 0.000000689 34 1 -0.000000184 -0.000000160 0.000000067 35 1 -0.000000027 0.000000832 0.000000270 36 1 -0.000000004 0.000000017 -0.000000014 37 1 -0.000000032 -0.000000572 -0.000000221 38 1 -0.000000101 -0.000001238 -0.000000586 39 1 -0.000000580 -0.000001209 -0.000000857 40 1 -0.000000469 -0.000000571 -0.000000604 41 1 -0.000000189 0.000000214 -0.000000089 42 1 0.000000016 0.000001149 0.000000441 43 1 0.000000250 0.000001349 0.000000701 44 1 0.000000513 0.000000420 0.000000499 45 1 0.000000380 0.000000023 0.000000377 46 1 -0.000000591 0.000000532 -0.000000317 47 1 -0.000000599 0.000000885 -0.000000178 48 1 -0.000000469 0.000000953 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000060 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= 3.64D-11 DEPred=-2.07D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00325 0.00408 0.00716 Eigenvalues --- 0.00829 0.00961 0.01099 0.01406 0.01640 Eigenvalues --- 0.01808 0.01922 0.02051 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02241 Eigenvalues --- 0.02255 0.02262 0.02276 0.02296 0.02425 Eigenvalues --- 0.02487 0.02502 0.03247 0.04644 0.04697 Eigenvalues --- 0.04943 0.05124 0.05492 0.05554 0.05597 Eigenvalues --- 0.05770 0.05982 0.06748 0.06880 0.07392 Eigenvalues --- 0.07442 0.08572 0.08594 0.09834 0.12759 Eigenvalues --- 0.15139 0.15591 0.15788 0.15860 0.15958 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16020 0.16079 0.16166 0.16918 0.18425 Eigenvalues --- 0.19034 0.19408 0.20835 0.22009 0.22182 Eigenvalues --- 0.22393 0.22963 0.23245 0.23483 0.23959 Eigenvalues --- 0.24432 0.24662 0.24858 0.24934 0.25025 Eigenvalues --- 0.25098 0.25363 0.25808 0.26217 0.27349 Eigenvalues --- 0.27850 0.29568 0.29816 0.30297 0.31276 Eigenvalues --- 0.32692 0.33588 0.34451 0.34507 0.34524 Eigenvalues --- 0.34636 0.34691 0.34820 0.35339 0.35415 Eigenvalues --- 0.35422 0.35471 0.35490 0.35500 0.35661 Eigenvalues --- 0.35737 0.35967 0.36012 0.36532 0.36849 Eigenvalues --- 0.40247 0.40413 0.41142 0.42044 0.42458 Eigenvalues --- 0.42995 0.44573 0.45512 0.45980 0.46756 Eigenvalues --- 0.46839 0.46963 0.47562 0.47765 0.48102 Eigenvalues --- 0.48428 0.48792 0.49273 0.50993 0.51800 Eigenvalues --- 0.52563 0.54054 0.54400 0.56579 0.59591 Eigenvalues --- 0.63230 0.68265 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.71516467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84258947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.997361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976216 6.694763 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385682 9.362134 -0.037213 4 8 0 1.081145 8.426676 4.478196 5 7 0 1.112110 11.203155 5.091038 6 7 0 2.121026 10.930787 5.943336 7 7 0 2.693655 12.620107 4.554218 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765175 4.212901 11.971177 10 6 0 3.042572 11.805255 5.581959 11 6 0 1.470603 12.207284 4.271785 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352718 8.342372 4.378585 15 6 0 -1.365406 7.118358 3.455841 16 6 0 -1.475687 7.893882 5.808070 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980336 4.693048 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115277 6.360989 10.059325 22 6 0 0.815512 5.787430 10.908887 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268787 5.360773 9.012036 25 6 0 1.328240 5.933690 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999152 11.859988 6.084380 33 1 0 0.817725 12.603255 3.506360 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141969 36 1 0 -2.733925 7.069900 8.956928 37 1 0 -1.029156 6.767847 10.479559 38 1 0 0.623841 5.735033 11.975152 39 1 0 3.197263 4.970160 8.609483 40 1 0 1.519175 5.987839 7.105234 41 1 0 1.957979 8.676793 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941239 11.084631 4.838257 45 1 0 -0.252086 10.109408 6.148107 46 1 0 -0.484088 6.498932 3.637843 47 1 0 -2.259485 6.516003 3.635499 48 1 0 -1.365073 7.426618 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880609 5.595561 2.843478 0.000000 6 N 5.929242 5.180975 6.188512 3.081973 1.348521 7 N 7.626368 5.322556 5.638304 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342941 12.683793 13.138456 9.005813 10.160645 10 C 7.209983 5.840107 6.162421 4.059592 2.080916 11 C 6.591070 4.015301 5.244017 3.806217 1.344607 12 C 4.083913 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712598 3.806517 5.595232 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567878 12.239157 7.971784 9.161690 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721516 10.825975 6.070213 7.045347 22 C 6.069393 9.946151 11.621577 6.956289 7.953956 23 C 6.759370 10.210736 11.200747 6.758590 7.995043 24 C 6.292596 9.301527 9.895124 5.600532 7.130607 25 C 4.977808 7.982474 8.958215 4.462503 6.107459 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921815 2.342287 3.607605 4.795734 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996725 6.915244 6.805620 4.783537 3.123007 33 H 6.773480 3.408122 5.051759 4.296239 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842579 37 H 4.419286 8.733926 11.357550 6.574301 7.300215 38 H 6.766169 10.809397 12.671103 7.978622 8.805100 39 H 7.118208 9.740346 9.732084 5.787313 7.455035 40 H 4.921866 7.361160 7.946777 3.611250 5.605552 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147544 2.310566 6.148626 3.359227 2.072242 45 H 3.493723 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648920 5.471704 2.621515 5.175841 47 H 3.462406 4.386882 6.570149 3.939622 5.954464 48 H 4.608776 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174316 11.262350 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949276 0.000000 11 C 2.201494 1.321381 5.661947 11.333836 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408520 2.965740 10.002560 4.286391 14 C 4.606000 5.890925 2.475703 10.044541 5.723481 15 C 5.733887 6.924713 3.169295 10.357388 6.776257 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026525 8.034775 2.305407 7.756076 7.342365 18 C 5.239040 7.363632 1.377528 6.858528 6.544697 19 C 8.241494 10.387369 6.482331 1.162447 9.101403 20 C 5.627293 7.864364 2.461130 5.389824 6.850487 21 C 6.544117 8.796184 3.730669 4.829841 7.723914 22 C 7.267406 9.518126 4.875009 3.508292 8.339675 23 C 7.187712 9.398175 5.085758 2.591224 8.166571 24 C 6.361117 8.529396 4.248289 3.509031 7.341358 25 C 5.528348 7.723646 2.867697 4.831147 6.642147 26 C 4.020012 4.364046 4.422004 11.336533 4.649141 27 C 4.392759 4.472597 5.178354 11.502848 4.771717 28 C 5.477249 5.047317 6.527625 12.816206 5.617895 29 C 6.168886 5.503008 7.202513 13.906876 6.291057 30 C 5.910137 5.410794 6.683837 13.779427 6.198056 31 C 4.904451 4.860914 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354099 9.653344 1.081882 33 H 3.230262 2.148814 6.155133 12.277566 3.145609 34 H 3.250704 5.033369 1.907763 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924533 3.349373 7.712745 8.196458 37 H 6.915999 9.122386 4.071967 5.633674 8.120403 38 H 8.100631 10.332407 5.833654 3.490684 9.141705 39 H 6.617832 8.672975 4.888210 3.492413 7.477190 40 H 5.113215 7.202366 2.520609 5.645557 6.203503 41 H 4.183809 4.542654 4.921152 10.694482 4.576746 42 H 7.116267 6.228514 8.275873 14.908417 7.115909 43 H 6.706918 6.081059 7.445289 14.692668 6.967116 44 H 3.259193 3.956112 4.080552 10.965835 4.116205 45 H 2.519575 4.185867 2.760087 9.209523 3.748493 46 H 5.634115 6.957483 2.985755 9.629466 6.661379 47 H 6.633650 7.914400 3.468601 10.539655 7.738004 48 H 6.077368 6.932108 4.175957 11.318649 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559822 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206672 4.782645 4.811808 3.912257 4.669380 18 C 6.668398 4.379647 4.264189 3.667535 4.343078 19 C 10.372466 8.959369 8.919459 8.913839 9.256540 20 C 7.384577 5.359474 5.276392 4.929843 5.474044 21 C 8.377935 6.405252 6.523186 6.142308 6.763315 22 C 9.257148 7.483795 7.588845 7.339877 7.878812 23 C 9.254694 7.671059 7.620574 7.537463 7.927701 24 C 8.365512 6.824793 6.588380 6.593490 6.867880 25 C 7.388050 5.626418 5.333151 5.231905 5.558174 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687385 5.081692 4.350804 5.121835 5.093489 30 C 4.352959 4.392765 3.848346 4.420319 4.634648 31 C 3.662051 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393257 2.660800 1.921889 2.471306 3.063476 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623962 6.561573 6.817047 6.309176 7.040493 38 H 10.096975 8.346838 8.551724 8.271205 8.857164 39 H 8.612372 7.280030 6.928654 7.069275 7.210599 40 H 6.834639 5.136194 4.614388 4.607192 4.787166 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519592 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095491 5.347858 44 H 2.719967 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772268 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214324 7.959010 12.720561 9.088493 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766107 7.943260 7.057145 8.899290 7.152639 33 H 5.721521 7.617185 7.213852 11.286193 8.078242 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632050 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916735 10.609860 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133824 5.001935 9.873142 6.122232 45 H 2.553699 3.920518 3.531723 8.119371 4.475498 46 H 2.763881 4.792074 4.182826 8.565716 5.078430 47 H 2.689416 4.480477 4.393013 9.429882 5.578911 48 H 3.434330 5.703756 5.399355 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022838 7.913550 6.703410 27 C 8.694169 9.600954 9.353260 8.130393 7.046311 28 C 10.076937 10.983904 10.711871 9.467208 8.407678 29 C 10.839553 11.846169 11.700407 10.510425 9.369554 30 C 10.323207 11.429812 11.446943 10.351628 9.121692 31 C 8.969760 10.100241 10.178810 9.135875 7.874103 32 H 7.935219 8.383758 8.106406 7.335198 6.827106 33 H 9.098227 10.062449 10.118090 9.212579 8.154997 34 H 5.102211 5.996361 5.841028 4.723049 3.529161 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658447 7.383513 6.400751 42 H 11.916869 12.912447 12.737794 11.527247 10.408356 43 H 11.054533 12.213340 12.313456 11.264018 10.001449 44 H 7.089045 8.246155 8.555589 7.777355 6.541475 45 H 5.419132 6.517997 6.812554 6.091505 4.901709 46 H 6.433543 7.420463 7.299721 6.144565 4.914762 47 H 6.774009 7.930233 8.086161 7.123690 5.812313 48 H 7.826134 8.928376 8.927831 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602819 6.421551 7.185101 7.198471 33 H 3.146066 3.667072 4.075653 4.067793 3.593458 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335661 9.140607 10.510370 11.159339 10.518545 38 H 10.050174 10.625910 12.011058 12.843931 12.381468 39 H 8.135199 8.166976 9.449457 10.585166 10.568409 40 H 5.882155 6.108467 7.447402 8.458372 8.302532 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221473 47 H 4.004154 4.723184 5.635489 5.956698 5.402650 48 H 2.662883 3.187416 3.923985 4.232597 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021873 4.968832 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748189 8.540547 5.215072 5.204980 37 H 9.141721 8.398296 9.278387 5.632251 6.814791 38 H 11.035855 9.143795 10.905526 7.020990 8.938992 39 H 9.430105 7.381660 9.485158 5.010804 8.078687 40 H 7.114325 6.455584 7.563575 2.741053 5.624205 41 H 3.368866 5.263974 4.229930 3.170420 4.520192 42 H 3.389600 7.965407 4.834780 6.929699 6.060201 43 H 2.135722 7.988061 4.097728 6.552744 4.572316 44 H 2.805731 5.153782 2.678456 3.641382 2.557889 45 H 4.104094 4.598002 3.787162 2.554563 3.024518 46 H 4.246286 7.404452 6.242977 2.640671 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512545 48 H 3.062971 7.870790 5.724486 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802574 10.084120 7.318149 5.417769 42 H 11.087428 12.242479 13.915506 11.560493 9.477025 43 H 9.722763 11.166654 13.133753 11.533039 9.224050 44 H 6.024553 7.103988 9.055548 8.290724 6.096730 45 H 4.825724 5.525517 7.338723 6.660950 4.587025 46 H 5.803484 6.868659 8.445221 6.372338 4.036964 47 H 5.371173 6.958325 8.858515 7.543623 5.157160 48 H 6.700474 8.105885 9.917545 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528543 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393714 6.056792 4.762207 4.403497 47 H 4.891594 6.870750 5.982614 4.904769 4.822386 48 H 3.550470 5.129570 4.542703 4.412414 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694350422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000037 0.000007 -0.000013 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 0.000000508 0.000000103 2 9 0.000000403 0.000000966 0.000000545 3 9 -0.000000147 0.000000534 -0.000000066 4 8 -0.000000085 -0.000000013 0.000000009 5 7 0.000000754 -0.000000077 0.000000626 6 7 0.000000383 -0.000000345 0.000000121 7 7 0.000001046 -0.000000197 0.000000525 8 7 -0.000000258 -0.000000005 -0.000000138 9 7 -0.000000347 -0.000002012 -0.000000965 10 6 0.000000704 -0.000000785 0.000000573 11 6 0.000000351 -0.000000302 0.000000533 12 6 0.000000479 0.000000301 0.000000380 13 6 0.000000009 0.000000337 0.000000061 14 6 -0.000000203 0.000000475 0.000000116 15 6 -0.000000466 0.000000812 -0.000000122 16 6 -0.000000118 0.000000412 0.000000017 17 6 -0.000000043 0.000000057 -0.000000024 18 6 0.000000108 -0.000000246 -0.000000100 19 6 -0.000000503 -0.000001561 -0.000000993 20 6 -0.000000155 -0.000000594 -0.000000347 21 6 -0.000000189 -0.000000676 -0.000000667 22 6 -0.000000426 -0.000001036 -0.000000464 23 6 -0.000000090 -0.000001417 -0.000000613 24 6 -0.000000389 -0.000001023 -0.000000924 25 6 -0.000000643 -0.000000565 -0.000000530 26 6 0.000000042 0.000000589 0.000000091 27 6 -0.000000224 0.000000477 0.000000206 28 6 -0.000000105 0.000000651 0.000000225 29 6 0.000000028 0.000001019 0.000000293 30 6 0.000000054 0.000001111 0.000000673 31 6 0.000000199 0.000000815 0.000000520 32 1 0.000000802 -0.000000896 0.000000335 33 1 0.000000769 0.000000296 0.000000693 34 1 -0.000000095 -0.000000096 -0.000000166 35 1 0.000000041 0.000000775 0.000000287 36 1 -0.000000105 0.000000012 -0.000000019 37 1 0.000000036 -0.000000696 -0.000000207 38 1 -0.000000133 -0.000001295 -0.000000471 39 1 -0.000000490 -0.000001198 -0.000000871 40 1 -0.000000385 -0.000000563 -0.000000482 41 1 -0.000000214 0.000000216 -0.000000116 42 1 0.000000020 0.000001170 0.000000370 43 1 0.000000261 0.000001363 0.000000660 44 1 0.000000525 0.000000363 0.000000625 45 1 0.000000413 0.000000020 0.000000272 46 1 -0.000000580 0.000000515 -0.000000317 47 1 -0.000000556 0.000000899 -0.000000187 48 1 -0.000000469 0.000000907 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000067 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 DE= -5.78D-11 DEPred=-2.00D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00307 0.00324 0.00411 0.00722 Eigenvalues --- 0.00841 0.00955 0.01087 0.01410 0.01640 Eigenvalues --- 0.01808 0.01922 0.02049 0.02073 0.02080 Eigenvalues --- 0.02139 0.02150 0.02179 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02254 0.02262 0.02276 0.02296 0.02420 Eigenvalues --- 0.02488 0.02501 0.03242 0.04643 0.04697 Eigenvalues --- 0.04881 0.05119 0.05492 0.05556 0.05594 Eigenvalues --- 0.05723 0.05977 0.06750 0.06867 0.07383 Eigenvalues --- 0.07450 0.08567 0.08598 0.09821 0.12772 Eigenvalues --- 0.15175 0.15597 0.15766 0.15872 0.15956 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16021 0.16078 0.16169 0.16950 0.18321 Eigenvalues --- 0.19016 0.19395 0.20830 0.21984 0.22055 Eigenvalues --- 0.22350 0.22965 0.23258 0.23484 0.23961 Eigenvalues --- 0.24392 0.24652 0.24861 0.24936 0.25028 Eigenvalues --- 0.25099 0.25357 0.25810 0.26215 0.27380 Eigenvalues --- 0.27865 0.29573 0.29831 0.30314 0.31282 Eigenvalues --- 0.32720 0.33589 0.34439 0.34501 0.34522 Eigenvalues --- 0.34616 0.34692 0.34819 0.35339 0.35414 Eigenvalues --- 0.35423 0.35470 0.35490 0.35499 0.35662 Eigenvalues --- 0.35739 0.35967 0.36007 0.36536 0.36866 Eigenvalues --- 0.40228 0.40399 0.41104 0.42099 0.42449 Eigenvalues --- 0.43023 0.44511 0.45511 0.45998 0.46737 Eigenvalues --- 0.46877 0.46973 0.47570 0.47776 0.48102 Eigenvalues --- 0.48434 0.48835 0.49247 0.50923 0.51783 Eigenvalues --- 0.52538 0.54038 0.54391 0.56600 0.59632 Eigenvalues --- 0.63253 0.68228 1.26544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.73654249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82117133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 -0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11096 D10 -0.00344 0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57521 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53883 D18 -0.60675 -0.00000 0.00000 -0.00003 -0.00003 -0.60678 D19 -2.64700 -0.00000 0.00000 -0.00003 -0.00003 -2.64703 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D30 0.92598 -0.00000 0.00000 -0.00001 -0.00001 0.92597 D31 3.04230 -0.00000 0.00000 -0.00001 -0.00001 3.04229 D32 -1.12733 -0.00000 0.00000 -0.00001 -0.00001 -1.12734 D33 3.05457 -0.00000 0.00000 -0.00001 -0.00001 3.05457 D34 -1.11229 0.00000 0.00000 -0.00001 -0.00001 -1.11230 D35 1.00126 -0.00000 0.00000 -0.00001 -0.00001 1.00125 D36 -1.14022 0.00000 0.00000 -0.00001 -0.00001 -1.14023 D37 0.97610 0.00000 0.00000 -0.00001 -0.00001 0.97609 D38 3.08965 -0.00000 0.00000 -0.00001 -0.00001 3.08964 D39 -1.05364 -0.00000 0.00000 -0.00000 -0.00000 -1.05364 D40 1.07467 -0.00000 0.00000 -0.00000 -0.00000 1.07467 D41 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13902 D42 3.11896 -0.00000 0.00000 -0.00000 -0.00000 3.11896 D43 -1.03592 -0.00000 0.00000 -0.00000 -0.00000 -1.03592 D44 1.02844 0.00000 0.00000 -0.00000 -0.00000 1.02844 D45 1.01282 -0.00000 0.00000 -0.00000 -0.00000 1.01282 D46 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D47 -1.07770 0.00000 0.00000 -0.00000 -0.00000 -1.07770 D48 -0.01222 0.00000 0.00000 0.00000 0.00000 -0.01221 D49 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 0.00000 0.00000 -2.11173 D53 1.04535 0.00000 0.00000 0.00000 0.00000 1.04535 D54 1.00706 0.00000 0.00000 -0.00000 -0.00000 1.00706 D55 3.10212 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09028 0.00000 0.00000 -0.00000 -0.00000 -1.09028 D57 -1.13064 -0.00000 0.00000 -0.00000 -0.00000 -1.13064 D58 0.96442 -0.00000 0.00000 -0.00000 -0.00000 0.96442 D59 3.05521 -0.00000 0.00000 -0.00000 -0.00000 3.05521 D60 3.08671 0.00000 0.00000 -0.00000 -0.00000 3.08671 D61 -1.10142 0.00000 0.00000 -0.00000 -0.00000 -1.10142 D62 0.98937 0.00000 0.00000 -0.00000 -0.00000 0.98937 D63 2.36311 0.00000 0.00000 0.00001 0.00001 2.36312 D64 -0.80578 0.00000 0.00000 0.00000 0.00000 -0.80577 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34313 -0.00000 0.00000 0.00001 0.00001 1.34314 D67 0.30238 0.00000 0.00000 0.00001 0.00001 0.30239 D68 -2.86650 -0.00000 0.00000 0.00000 0.00000 -2.86650 D69 -0.01275 -0.00000 0.00000 -0.00000 -0.00000 -0.01275 D70 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D71 3.10458 -0.00000 0.00000 0.00000 0.00000 3.10459 D72 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02209 D73 2.87556 0.00000 0.00000 0.00005 0.00005 2.87561 D74 -0.26718 0.00000 0.00000 0.00005 0.00005 -0.26713 D75 -0.28172 0.00000 0.00000 0.00005 0.00005 -0.28167 D76 2.85873 0.00000 0.00000 0.00005 0.00005 2.85878 D77 3.13060 -0.00000 0.00000 0.00000 0.00000 3.13060 D78 -0.02932 0.00000 0.00000 0.00000 0.00000 -0.02931 D79 -0.00986 -0.00000 0.00000 0.00000 0.00000 -0.00986 D80 3.11341 0.00000 0.00000 0.00000 0.00000 3.11341 D81 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D82 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D83 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 -0.00000 -0.00000 -3.11731 D88 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.536272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976216 6.694766 2 9 0 -1.996082 10.814601 2.800344 3 9 0 2.385663 9.362113 -0.037224 4 8 0 1.081142 8.426681 4.478196 5 7 0 1.112122 11.203152 5.091035 6 7 0 2.121024 10.930788 5.943352 7 7 0 2.693692 12.620074 4.554209 8 7 0 -0.489478 7.380941 6.490354 9 7 0 3.765182 4.212914 11.971178 10 6 0 3.042585 11.805239 5.581971 11 6 0 1.470638 12.207260 4.271767 12 6 0 -0.110441 10.433809 5.115694 13 6 0 -0.055380 9.193671 4.183585 14 6 0 -1.352722 8.342383 4.378590 15 6 0 -1.365417 7.118368 3.455847 16 6 0 -1.475688 7.893893 5.808076 17 6 0 -2.183919 7.277330 8.050173 18 6 0 -0.864559 7.032010 7.769082 19 6 0 2.980341 4.693059 11.260708 20 6 0 0.123024 6.437692 8.679484 21 6 0 -0.115305 6.360931 10.059319 22 6 0 0.815485 5.787374 10.908880 23 6 0 2.015231 5.282806 10.387688 24 6 0 2.268818 5.360840 9.012046 25 6 0 1.328269 5.933754 8.171159 26 6 0 0.068225 9.646936 2.734245 27 6 0 1.184626 9.290380 1.977400 28 6 0 1.298760 9.721220 0.664964 29 6 0 0.334477 10.506827 0.054042 30 6 0 -0.784011 10.869552 0.796803 31 6 0 -0.896216 10.438670 2.108269 32 1 0 3.999159 11.859970 6.084405 33 1 0 0.817777 12.603223 3.506324 34 1 0 0.899804 7.981511 5.328987 35 1 0 -2.211592 8.976519 4.141977 36 1 0 -2.733930 7.069892 8.956927 37 1 0 -1.029209 6.767737 10.479548 38 1 0 0.623792 5.734929 11.975139 39 1 0 3.197317 4.970275 8.609499 40 1 0 1.519226 5.987947 7.105251 41 1 0 1.957967 8.676783 2.422366 42 1 0 0.457829 10.824851 -0.975044 43 1 0 -1.571155 11.482241 0.371396 44 1 0 -0.941229 11.084647 4.838251 45 1 0 -0.252086 10.109421 6.148103 46 1 0 -0.484100 6.498940 3.637846 47 1 0 -2.259497 6.516015 3.635510 48 1 0 -1.365089 7.426626 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709985 5.418599 0.000000 4 O 4.634944 4.241068 4.792267 0.000000 5 N 5.440891 3.880615 5.595567 2.843470 0.000000 6 N 5.929241 5.180981 6.188543 3.081978 1.348520 7 N 7.626381 5.322570 5.638302 4.493400 2.190254 8 N 2.553722 5.260804 7.402753 2.758478 4.374073 9 N 9.342943 12.683795 13.138457 9.005814 10.160636 10 C 7.209985 5.840118 6.162447 4.059585 2.080916 11 C 6.591088 4.015313 5.243999 3.806192 1.344607 12 C 4.083926 3.010231 5.825086 2.419677 1.444700 13 C 4.031224 2.882203 4.878759 1.402410 2.494903 14 C 2.845406 3.002772 5.874928 2.437359 3.842790 15 C 3.712590 3.806516 5.595225 2.956777 5.049505 16 C 1.734742 4.224666 7.157740 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973997 5.918822 18 C 2.540692 6.346393 8.771074 4.069495 5.336443 19 C 8.183348 11.567880 12.239158 7.971785 9.161682 20 C 3.979761 7.629694 9.468514 4.746039 6.046890 21 C 4.695406 8.721537 10.825992 6.070234 7.045390 22 C 6.069391 9.946170 11.621592 6.956307 7.953990 23 C 6.759371 10.210738 11.200748 6.758592 7.995037 24 C 6.292599 9.301513 9.895106 5.600514 7.130560 25 C 4.977811 7.982458 8.958197 4.462481 6.107408 26 C 5.260607 2.372588 3.623905 2.357199 3.010978 27 C 6.418348 3.621794 2.346561 2.647766 3.654952 28 C 7.588036 4.075698 1.342902 4.032856 4.671302 29 C 7.834919 3.615025 2.350759 4.945468 5.144016 30 C 6.921817 2.342287 3.607605 4.795734 4.706064 31 C 5.601528 1.352775 4.066060 3.684372 3.676241 32 H 7.996723 6.915256 6.805659 4.783535 3.123007 33 H 6.773507 3.408134 5.051712 4.296208 2.134982 34 H 4.098492 4.775625 5.736729 0.977193 3.237386 35 H 2.843254 2.285820 6.224882 3.355214 4.111652 36 H 2.447840 7.243672 10.599965 6.037771 6.842593 37 H 4.419282 8.733964 11.357581 6.574337 7.300293 38 H 6.766166 10.809425 12.671129 7.978649 8.805158 39 H 7.118212 9.740319 9.732052 5.787279 7.454956 40 H 4.921872 7.361128 7.946739 3.611199 5.605458 41 H 6.555466 4.510835 2.588857 2.248958 3.770913 42 H 8.868626 4.502815 2.595314 5.989788 6.112980 43 H 7.363315 2.554622 4.507585 5.765148 5.436254 44 H 4.147567 2.310564 6.148625 3.359227 2.072244 45 H 3.493735 3.840091 6.765683 2.719871 2.043209 46 H 4.204654 4.648918 5.471694 2.621517 5.175837 47 H 3.462392 4.386882 6.570142 3.939623 5.954462 48 H 4.608768 3.468555 4.877584 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428821 0.000000 9 N 9.174300 11.262321 7.627448 0.000000 10 C 1.320809 1.357195 5.733676 9.949247 0.000000 11 C 2.201494 1.321381 5.661938 11.333818 2.085491 12 C 2.431346 3.599747 3.369475 10.035819 3.469843 13 C 3.294099 4.408514 2.965741 10.002563 4.286392 14 C 4.605999 5.890921 2.475703 10.044543 5.723479 15 C 5.733890 6.924705 3.169298 10.357393 6.776256 16 C 4.709286 6.425940 1.304314 8.888203 5.980347 17 C 6.026523 8.034785 2.305407 7.756078 7.342365 18 C 5.239033 7.363628 1.377528 6.858529 6.544688 19 C 8.241479 10.387342 6.482332 1.162447 9.101376 20 C 5.627285 7.864354 2.461131 5.389825 6.850473 21 C 6.544153 8.796224 3.730674 4.829841 7.723950 22 C 7.267435 9.518156 4.875014 3.508292 8.339702 23 C 7.187699 9.398153 5.085759 2.591224 8.166548 24 C 6.361058 8.529321 4.248286 3.509032 7.341281 25 C 5.528285 7.723573 2.867692 4.831147 6.642071 26 C 4.020028 4.364046 4.422004 11.336535 4.649154 27 C 4.392784 4.472592 5.178353 11.502849 4.771735 28 C 5.477276 5.047318 6.527624 12.816207 5.617919 29 C 6.168911 5.503018 7.202512 13.906877 6.291083 30 C 5.910156 5.410808 6.683837 13.779429 6.198078 31 C 4.904465 4.860924 5.358900 12.560480 5.426626 32 H 2.100159 2.150233 6.354082 9.653306 1.081882 33 H 3.230262 2.148815 6.155126 12.277550 3.145610 34 H 3.250701 5.033347 1.907763 8.156679 4.390491 35 H 5.082881 6.124316 3.320606 10.941214 6.138535 36 H 6.896284 8.924546 3.349373 7.712749 8.196461 37 H 6.916071 9.122471 4.071977 5.633673 8.120480 38 H 8.100685 10.332468 5.833660 3.490685 9.141762 39 H 6.617738 8.672856 4.888204 3.492414 7.477071 40 H 5.113106 7.202242 2.520599 5.645557 6.203377 41 H 4.183834 4.542641 4.921150 10.694484 4.576760 42 H 7.116294 6.228526 8.275873 14.908419 7.115937 43 H 6.706934 6.081077 7.445289 14.692670 6.967138 44 H 3.259189 3.956118 4.080559 10.965841 4.116205 45 H 2.519567 4.185867 2.760089 9.209530 3.748488 46 H 5.634119 6.957468 2.985759 9.629472 6.661376 47 H 6.633650 7.914393 3.468602 10.539658 7.738002 48 H 6.077378 6.932102 4.175960 11.318655 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965547 2.519062 1.503228 2.479230 17 C 7.206688 4.782660 4.811813 3.912256 4.669373 18 C 6.668401 4.379658 4.264193 3.667535 4.343076 19 C 10.372450 8.959373 8.919462 8.913840 9.256544 20 C 7.384575 5.359483 5.276396 4.929843 5.474044 21 C 8.377979 6.405294 6.523209 6.142314 6.763307 22 C 9.257183 7.483830 7.588865 7.339883 7.878806 23 C 9.254682 7.671065 7.620577 7.537464 7.927704 24 C 8.365453 6.824768 6.588364 6.593486 6.867890 25 C 7.387991 5.626389 5.333132 5.231901 5.558185 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722110 3.582390 2.532631 3.619744 3.661443 28 C 4.383944 4.722566 3.806927 4.766819 4.654214 29 C 4.687380 5.081693 4.350803 5.121833 5.093484 30 C 4.352962 4.392765 3.848346 4.420318 4.634644 31 C 3.662053 3.108387 2.562023 3.123647 3.613934 32 H 3.130445 4.456585 5.211674 6.627658 7.626977 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393236 2.660800 1.921889 2.471306 3.063478 35 H 4.900342 2.736175 2.167519 1.093514 2.153952 36 H 8.125372 5.740532 5.871104 4.948549 5.668955 37 H 8.624048 6.561643 6.817086 6.309189 7.040480 38 H 10.097037 8.346889 8.551753 8.271213 8.857154 39 H 8.612275 7.279982 6.928624 7.069268 7.210615 40 H 6.834533 5.136131 4.614346 4.607182 4.787188 41 H 4.015226 3.823541 2.724451 3.859960 3.813348 42 H 5.519588 6.129676 5.434664 6.172693 6.057643 43 H 4.999105 5.073583 4.697649 5.095491 5.347855 44 H 2.719976 1.091225 2.188402 2.810805 4.221652 45 H 3.299901 1.091403 2.176378 2.732215 4.175422 46 H 6.066941 4.219816 2.782662 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719500 3.025825 2.501382 3.715933 1.402369 22 C 5.975375 4.403250 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485221 3.716716 1.401771 26 C 3.860733 6.240695 5.749565 10.282115 6.756338 27 C 4.868421 7.230355 6.545454 10.513789 7.360893 28 C 6.122768 8.523084 7.898120 11.848204 8.740506 29 C 6.573662 8.983879 8.545986 12.899220 9.539435 30 C 5.869056 8.214327 7.959013 12.720563 9.088495 31 C 4.527720 6.852625 6.606900 11.480718 7.760640 32 H 6.766098 7.943254 7.057130 8.899254 7.152618 33 H 5.721524 7.617209 7.213860 11.286180 8.078244 34 H 2.424905 4.172537 3.157307 7.094214 3.769959 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215166 6.603760 2.939190 37 H 4.825995 2.737683 2.728292 4.581593 2.162592 38 H 6.863061 5.066320 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407269 40 H 3.779524 4.033444 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748416 6.894350 42 H 7.638044 10.050785 9.622582 13.916737 10.609861 43 H 6.514817 8.776125 8.661962 13.615661 9.866206 44 H 3.377443 5.133846 5.001951 9.873149 6.122245 45 H 2.553701 3.920534 3.531735 8.119378 4.475510 46 H 2.763881 4.792067 4.182824 8.565721 5.078431 47 H 2.689414 4.480464 4.393008 9.429884 5.578908 48 H 3.434330 5.703749 5.399354 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030455 9.070792 9.022840 7.913534 6.703392 27 C 8.694188 9.600971 9.353261 8.130376 7.046292 28 C 10.076955 10.983921 10.711873 9.467192 8.407660 29 C 10.839572 11.846186 11.700409 10.510409 9.369537 30 C 10.323227 11.429830 11.446945 10.351613 9.121675 31 C 8.969780 10.100259 10.178813 9.135860 7.874086 32 H 7.935249 8.383779 8.106374 7.335111 6.827022 33 H 9.098274 10.062487 10.118081 9.212525 8.154944 34 H 5.102231 5.996378 5.841030 4.723033 3.529140 35 H 6.800783 8.069995 8.397527 7.540874 6.166307 36 H 2.928325 4.248921 5.272123 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403217 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142666 1.084233 41 H 8.245282 9.037415 8.658448 7.383495 6.400731 42 H 11.916888 12.912464 12.737795 11.527231 10.408339 43 H 11.054553 12.213359 12.313458 11.264003 10.001433 44 H 7.089089 8.246192 8.555598 7.777335 6.541452 45 H 5.419178 6.518036 6.812563 6.091482 4.901680 46 H 6.433534 7.420457 7.299726 6.144579 4.914778 47 H 6.773989 7.930217 8.086162 7.123707 5.812332 48 H 7.826129 8.928373 8.927835 7.816204 6.534741 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619015 5.602845 6.421585 7.185135 7.198498 33 H 3.146040 3.667031 4.075612 4.067764 3.593444 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100213 36 H 7.294861 8.306590 9.594206 10.024420 9.210169 37 H 8.335698 9.140641 10.510403 11.159373 10.518581 38 H 10.050202 10.625937 12.011085 12.843958 12.381496 39 H 8.135169 8.166943 9.449425 10.585136 10.568380 40 H 5.882117 6.108427 7.447364 8.458337 8.302499 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321360 3.651557 4.732833 5.438463 5.221467 47 H 4.004152 4.723179 5.635484 5.956694 5.402647 48 H 2.662881 3.187412 3.923979 4.232592 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464862 0.000000 33 H 3.094773 4.161745 0.000000 34 H 4.431291 5.021862 4.968808 0.000000 35 H 2.829146 7.117636 4.768030 3.475603 0.000000 36 H 7.850476 8.748184 8.540576 5.215076 5.204979 37 H 9.141758 8.398369 9.278475 5.632283 6.814804 38 H 11.035883 9.143849 10.905591 7.021014 8.939000 39 H 9.430076 7.381527 9.485067 5.010775 8.078678 40 H 7.114290 6.455451 7.563477 2.741002 5.624194 41 H 3.368866 5.263998 4.229885 3.170420 4.520191 42 H 3.389600 7.965444 4.834752 6.929699 6.060201 43 H 2.135722 7.988087 4.097727 6.552744 4.572317 44 H 2.805729 5.153781 2.678471 3.641384 2.557894 45 H 4.104092 4.597995 3.787169 2.554565 3.024513 46 H 4.246282 7.404451 6.242952 2.640675 3.062152 47 H 4.424728 8.586368 6.822053 3.872560 2.512545 48 H 3.062968 7.870798 5.724466 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305590 0.000000 38 H 4.708081 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763259 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802606 10.084146 7.318115 5.417725 42 H 11.087429 12.242513 13.915533 11.560463 9.476991 43 H 9.722767 11.166691 13.133781 11.533011 9.224019 44 H 6.024577 7.104061 9.055602 8.290682 6.096677 45 H 4.825741 5.525594 7.338779 6.660906 4.586962 46 H 5.803477 6.868645 8.445210 6.372360 4.036994 47 H 5.371158 6.958292 8.858490 7.543652 5.157199 48 H 6.700465 8.105876 9.917539 8.081722 5.697203 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984919 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490570 6.393707 6.056787 4.762210 4.403498 47 H 4.891588 6.870745 5.982613 4.904775 4.822384 48 H 3.550466 5.129564 4.542699 4.412417 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695495159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000039 -0.000008 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3281 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000000439 0.000000229 2 9 0.000000236 0.000001004 0.000000615 3 9 -0.000000269 0.000000592 0.000000012 4 8 -0.000000038 0.000000041 -0.000000413 5 7 0.000000485 -0.000000052 0.000000212 6 7 0.000000671 -0.000000490 0.000000581 7 7 0.000000633 -0.000000392 0.000000434 8 7 -0.000000266 0.000000037 -0.000000202 9 7 -0.000000577 -0.000001862 -0.000001178 10 6 0.000000703 -0.000000694 0.000000311 11 6 0.000000830 0.000000144 0.000000802 12 6 0.000000458 -0.000000077 0.000000300 13 6 0.000000125 0.000000526 0.000000198 14 6 -0.000000070 0.000000482 0.000000056 15 6 -0.000000440 0.000000708 -0.000000097 16 6 0.000000070 0.000000263 0.000000056 17 6 -0.000000096 0.000000187 -0.000000132 18 6 -0.000000301 -0.000000191 -0.000000150 19 6 -0.000000256 -0.000001745 -0.000000777 20 6 -0.000000281 -0.000000480 -0.000000432 21 6 -0.000000077 -0.000000810 -0.000000174 22 6 0.000000156 -0.000001216 -0.000000658 23 6 -0.000000613 -0.000001126 -0.000000770 24 6 -0.000000517 -0.000001093 -0.000000555 25 6 -0.000000093 -0.000000851 -0.000000535 26 6 0.000000078 0.000000490 0.000000357 27 6 0.000000043 0.000000424 -0.000000044 28 6 -0.000000210 0.000000708 0.000000174 29 6 0.000000090 0.000000980 0.000000374 30 6 0.000000255 0.000001087 0.000000396 31 6 0.000000032 0.000000991 0.000000396 32 1 0.000000779 -0.000000899 0.000000329 33 1 0.000000758 0.000000249 0.000000763 34 1 -0.000000223 -0.000000183 0.000000141 35 1 -0.000000039 0.000000856 0.000000265 36 1 0.000000005 0.000000009 -0.000000030 37 1 -0.000000054 -0.000000557 -0.000000213 38 1 -0.000000096 -0.000001235 -0.000000605 39 1 -0.000000586 -0.000001210 -0.000000852 40 1 -0.000000469 -0.000000573 -0.000000637 41 1 -0.000000191 0.000000210 -0.000000081 42 1 0.000000010 0.000001141 0.000000467 43 1 0.000000251 0.000001346 0.000000709 44 1 0.000000501 0.000000422 0.000000494 45 1 0.000000371 0.000000024 0.000000426 46 1 -0.000000577 0.000000531 -0.000000312 47 1 -0.000000606 0.000000883 -0.000000177 48 1 -0.000000467 0.000000961 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000071 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= 8.55D-11 DEPred=-2.54D-11 R=-3.37D+00 Trust test=-3.37D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00325 0.00408 0.00719 Eigenvalues --- 0.00831 0.00962 0.01099 0.01409 0.01641 Eigenvalues --- 0.01808 0.01922 0.02051 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02256 0.02262 0.02276 0.02296 0.02425 Eigenvalues --- 0.02487 0.02502 0.03248 0.04645 0.04697 Eigenvalues --- 0.04945 0.05124 0.05492 0.05554 0.05597 Eigenvalues --- 0.05775 0.05984 0.06748 0.06879 0.07399 Eigenvalues --- 0.07443 0.08576 0.08599 0.09833 0.12760 Eigenvalues --- 0.15137 0.15595 0.15790 0.15866 0.15957 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16020 0.16078 0.16165 0.16924 0.18416 Eigenvalues --- 0.19038 0.19398 0.20840 0.22009 0.22182 Eigenvalues --- 0.22385 0.22967 0.23246 0.23487 0.23956 Eigenvalues --- 0.24432 0.24649 0.24854 0.24935 0.25025 Eigenvalues --- 0.25100 0.25358 0.25809 0.26221 0.27337 Eigenvalues --- 0.27851 0.29571 0.29820 0.30296 0.31279 Eigenvalues --- 0.32699 0.33586 0.34452 0.34505 0.34524 Eigenvalues --- 0.34634 0.34691 0.34820 0.35339 0.35415 Eigenvalues --- 0.35423 0.35473 0.35490 0.35501 0.35662 Eigenvalues --- 0.35746 0.35966 0.36006 0.36538 0.36854 Eigenvalues --- 0.40239 0.40429 0.41126 0.42092 0.42460 Eigenvalues --- 0.43000 0.44578 0.45513 0.45984 0.46745 Eigenvalues --- 0.46841 0.46961 0.47563 0.47768 0.48099 Eigenvalues --- 0.48433 0.48786 0.49292 0.50969 0.51802 Eigenvalues --- 0.52537 0.54051 0.54393 0.56574 0.59605 Eigenvalues --- 0.63234 0.68251 1.26594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.69045666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84494478D-03 Quartic linear search produced a step of -0.90971. Iteration 1 RMS(Cart)= 0.00003425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 -0.00000 0.00000 2.55637 R4 2.53772 -0.00000 -0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 -0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 0.00000 -0.00000 2.46480 R14 2.60315 0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 -0.00000 0.00000 -0.00000 2.19671 R16 2.04446 0.00000 -0.00000 0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 -0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 -0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84069 0.00000 -0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 0.00000 2.70000 R33 2.65009 0.00000 -0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 0.00000 2.05042 R37 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R51 2.04925 -0.00000 -0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 -0.00000 0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 -0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 -0.00000 0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25713 -0.00000 -0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 0.00000 -0.00000 1.78786 A7 1.78466 0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 -0.00000 0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 0.00000 2.01011 A10 2.12156 -0.00000 -0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 -0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 -0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 -0.00000 0.00000 -0.00000 1.90769 A25 1.91389 0.00000 -0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 -0.00000 0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 -0.00000 0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 0.00000 1.89659 A37 1.89603 0.00000 -0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 0.00000 2.14374 A41 2.15665 0.00000 -0.00000 0.00000 -0.00000 2.15665 A42 1.92752 0.00000 -0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 -0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 0.00000 1.98996 A46 2.08839 -0.00000 -0.00000 0.00000 -0.00000 2.08839 A47 2.20474 0.00000 -0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 -0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 -0.00000 0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 -0.00000 0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 -0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 -0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 -0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 0.00000 2.09424 A60 2.08984 0.00000 -0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 -0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 -0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 -0.00000 0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 0.00000 2.09177 A66 2.10012 -0.00000 -0.00000 0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 -0.00000 0.00000 2.14032 A68 2.04264 -0.00000 -0.00000 0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 -0.00000 0.00000 -0.00000 2.09456 A70 2.08679 0.00000 -0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 -0.00000 0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 -0.00000 0.00000 2.13693 A75 2.06239 0.00000 -0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 -0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 -0.00000 0.00000 2.11952 A80 2.08109 -0.00000 -0.00000 0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 -0.00000 0.00000 2.08277 A82 2.05313 0.00000 -0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 -0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 -0.00000 0.00000 0.00000 3.14205 D1 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00001 -0.00001 0.00000 3.11757 D3 0.00671 -0.00000 -0.00000 0.00000 0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 -0.00000 -0.00000 -0.00001 1.27734 D6 -0.82756 0.00000 -0.00000 -0.00000 -0.00001 -0.82757 D7 -2.92672 -0.00000 -0.00000 -0.00000 -0.00001 -2.92673 D8 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.350237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.976194 6.694755 2 9 0 -1.996080 10.814599 2.800348 3 9 0 2.385675 9.362131 -0.037216 4 8 0 1.081144 8.426673 4.478195 5 7 0 1.112116 11.203151 5.091038 6 7 0 2.121035 10.930778 5.943331 7 7 0 2.693664 12.620099 4.554215 8 7 0 -0.489477 7.380934 6.490350 9 7 0 3.765179 4.212921 11.971184 10 6 0 3.042582 11.805244 5.581953 11 6 0 1.470609 12.207281 4.271786 12 6 0 -0.110441 10.433799 5.115700 13 6 0 -0.055377 9.193665 4.183586 14 6 0 -1.352719 8.342375 4.378585 15 6 0 -1.365410 7.118363 3.455839 16 6 0 -1.475689 7.893881 5.808070 17 6 0 -2.183923 7.277312 8.050164 18 6 0 -0.864561 7.032001 7.769076 19 6 0 2.980338 4.693064 11.260712 20 6 0 0.123023 6.437688 8.679481 21 6 0 -0.115281 6.360988 10.059323 22 6 0 0.815509 5.787433 10.908888 23 6 0 2.015228 5.282809 10.387690 24 6 0 2.268790 5.360783 9.012040 25 6 0 1.328242 5.933695 8.171151 26 6 0 0.068230 9.646936 2.734249 27 6 0 1.184634 9.290387 1.977405 28 6 0 1.298769 9.721233 0.664970 29 6 0 0.334486 10.506841 0.054050 30 6 0 -0.784005 10.869560 0.796810 31 6 0 -0.896211 10.438671 2.108274 32 1 0 3.999165 11.859972 6.084371 33 1 0 0.817730 12.603257 3.506365 34 1 0 0.899806 7.981503 5.328987 35 1 0 -2.211590 8.976511 4.141971 36 1 0 -2.733934 7.069864 8.956915 37 1 0 -1.029163 6.767842 10.479555 38 1 0 0.623836 5.735036 11.975152 39 1 0 3.197269 4.970175 8.609489 40 1 0 1.519179 5.987844 7.105237 41 1 0 1.957974 8.676790 2.422370 42 1 0 0.457840 10.824869 -0.975034 43 1 0 -1.571149 11.482249 0.371404 44 1 0 -0.941234 11.084632 4.838262 45 1 0 -0.252080 10.109407 6.148109 46 1 0 -0.484092 6.498935 3.637840 47 1 0 -2.259490 6.516009 3.635496 48 1 0 -1.365077 7.426624 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709987 5.418598 0.000000 4 O 4.634946 4.241069 4.792267 0.000000 5 N 5.440898 3.880608 5.595561 2.843478 0.000000 6 N 5.929261 5.180972 6.188508 3.081970 1.348521 7 N 7.626387 5.322554 5.638303 4.493420 2.190254 8 N 2.553722 5.260800 7.402754 2.758476 4.374073 9 N 9.342941 12.683788 13.138458 9.005811 10.160633 10 C 7.210002 5.840104 6.162417 4.059589 2.080916 11 C 6.591087 4.015299 5.244018 3.806217 1.344607 12 C 4.083930 3.010232 5.825085 2.419678 1.444700 13 C 4.031226 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842791 15 C 3.712589 3.806517 5.595228 2.956774 5.049506 16 C 1.734743 4.224664 7.157741 2.930841 4.261706 17 C 1.713114 6.333107 9.520159 4.973998 5.918827 18 C 2.540691 6.346388 8.771075 4.069493 5.336444 19 C 8.183346 11.567873 12.239159 7.971782 9.161680 20 C 3.979761 7.629688 9.468515 4.746036 6.046888 21 C 4.695408 8.721512 10.825976 6.070212 7.045346 22 C 6.069392 9.946147 11.621578 6.956289 7.953952 23 C 6.759369 10.210732 11.200749 6.758589 7.995035 24 C 6.292596 9.301523 9.895125 5.600530 7.130597 25 C 4.977808 7.982472 8.958216 4.462501 6.107452 26 C 5.260609 2.372589 3.623905 2.357199 3.010973 27 C 6.418350 3.621794 2.346561 2.647766 3.654947 28 C 7.588038 4.075698 1.342902 4.032856 4.671295 29 C 7.834920 3.615025 2.350759 4.945469 5.144007 30 C 6.921818 2.342287 3.607605 4.795735 4.706054 31 C 5.601529 1.352775 4.066060 3.684372 3.676233 32 H 7.996745 6.915242 6.805614 4.783533 3.123007 33 H 6.773497 3.408120 5.051763 4.296242 2.134982 34 H 4.098494 4.775625 5.736731 0.977193 3.237393 35 H 2.843256 2.285818 6.224882 3.355214 4.111651 36 H 2.447842 7.243672 10.599967 6.037772 6.842600 37 H 4.419285 8.733921 11.357550 6.574301 7.300216 38 H 6.766168 10.809392 12.671105 7.978622 8.805097 39 H 7.118208 9.740343 9.732085 5.787310 7.455022 40 H 4.921866 7.361159 7.946777 3.611247 5.605544 41 H 6.555468 4.510836 2.588858 2.248957 3.770911 42 H 8.868627 4.502815 2.595313 5.989788 6.112970 43 H 7.363315 2.554621 4.507585 5.765148 5.436244 44 H 4.147562 2.310565 6.148628 3.359228 2.072243 45 H 3.493745 3.840095 6.765680 2.719871 2.043210 46 H 4.204651 4.648919 5.471700 2.621514 5.175839 47 H 3.462391 4.386882 6.570144 3.939621 5.954464 48 H 4.608768 3.468557 4.877585 3.357378 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428830 0.000000 9 N 9.174302 11.262337 7.627447 0.000000 10 C 1.320808 1.357195 5.733685 9.949261 0.000000 11 C 2.201494 1.321381 5.661942 11.333825 2.085491 12 C 2.431347 3.599747 3.369468 10.035807 3.469843 13 C 3.294091 4.408519 2.965737 10.002557 4.286388 14 C 4.605999 5.890924 2.475703 10.044542 5.723480 15 C 5.733884 6.924711 3.169300 10.357396 6.776254 16 C 4.709295 6.425947 1.304314 8.888203 5.980356 17 C 6.026543 8.034792 2.305407 7.756075 7.342383 18 C 5.239045 7.363636 1.377528 6.858528 6.544702 19 C 8.241482 10.387357 6.482332 1.162447 9.101390 20 C 5.627292 7.864363 2.461130 5.389824 6.850486 21 C 6.544118 8.796184 3.730668 4.829842 7.723915 22 C 7.267403 9.518122 4.875009 3.508292 8.339672 23 C 7.187703 9.398167 5.085758 2.591224 8.166562 24 C 6.361104 8.529384 4.248291 3.509031 7.341344 25 C 5.528339 7.723639 2.867699 4.831147 6.642138 26 C 4.020009 4.364044 4.422002 11.336531 4.649138 27 C 4.392756 4.472595 5.178352 11.502848 4.771713 28 C 5.477245 5.047314 6.527624 12.816207 5.617891 29 C 6.168883 5.503006 7.202511 13.906875 6.291053 30 C 5.910134 5.410791 6.683835 13.779425 6.198053 31 C 4.904448 4.860912 5.358897 12.560475 5.426607 32 H 2.100159 2.150233 6.354094 9.653327 1.081882 33 H 3.230262 2.148815 6.155129 12.277555 3.145610 34 H 3.250699 5.033366 1.907762 8.156676 4.390499 35 H 5.082883 6.124312 3.320605 10.941212 6.138534 36 H 6.896309 8.924556 3.349372 7.712744 8.196484 37 H 6.916003 9.122390 4.071965 5.633675 8.120408 38 H 8.100630 10.332405 5.833653 3.490685 9.141704 39 H 6.617814 8.672958 4.888212 3.492413 7.477170 40 H 5.113204 7.202356 2.520612 5.645557 6.203490 41 H 4.183805 4.542653 4.921151 10.694483 4.576742 42 H 7.116264 6.228512 8.275872 14.908418 7.115905 43 H 6.706915 6.081056 7.445286 14.692665 6.967112 44 H 3.259193 3.956112 4.080546 10.965825 4.116206 45 H 2.519575 4.185867 2.760082 9.209513 3.748493 46 H 5.634111 6.957480 2.985761 9.629475 6.661375 47 H 6.633649 7.914399 3.468607 10.539665 7.738002 48 H 6.077365 6.932104 4.175961 11.318657 6.976897 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882675 3.914359 2.559821 1.532915 0.000000 16 C 5.444838 2.965546 2.519062 1.503228 2.479230 17 C 7.206687 4.782658 4.811813 3.912256 4.669374 18 C 6.668402 4.379650 4.264190 3.667535 4.343078 19 C 10.372456 8.959360 8.919456 8.913839 9.256547 20 C 7.384576 5.359472 5.276391 4.929843 5.474047 21 C 8.377934 6.405250 6.523185 6.142307 6.763316 22 C 9.257144 7.483791 7.588843 7.339877 7.878815 23 C 9.254686 7.671053 7.620572 7.537463 7.927707 24 C 8.365503 6.824786 6.588377 6.593491 6.867887 25 C 7.388044 5.626413 5.333149 5.231906 5.558180 26 C 3.299402 2.514436 1.523585 2.534722 2.994946 27 C 3.722128 3.582388 2.532631 3.619745 3.661445 28 C 4.383958 4.722565 3.806927 4.766820 4.654216 29 C 4.687385 5.081692 4.350804 5.121834 5.093486 30 C 4.352957 4.392765 3.848346 4.420318 4.634646 31 C 3.662049 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211668 6.627658 7.626972 33 H 1.081165 2.856223 3.584167 4.860733 5.903618 34 H 4.393255 2.660798 1.921889 2.471307 3.063478 35 H 4.900339 2.736177 2.167519 1.093514 2.153952 36 H 8.125372 5.740532 5.871105 4.948550 5.668956 37 H 8.623964 6.561572 6.817045 6.309174 7.040491 38 H 10.096972 8.346833 8.551722 8.271204 8.857166 39 H 8.612359 7.280021 6.928651 7.069277 7.210608 40 H 6.834632 5.136189 4.614386 4.607195 4.787174 41 H 4.015251 3.823539 2.724450 3.859962 3.813350 42 H 5.519592 6.129675 5.434664 6.172693 6.057645 43 H 4.999094 5.073584 4.697649 5.095490 5.347856 44 H 2.719967 1.091225 2.188401 2.810800 4.221648 45 H 3.299897 1.091403 2.176379 2.732220 4.175425 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501381 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942160 3.762421 2.451260 2.423765 25 C 4.157946 3.762346 2.485221 3.716716 1.401771 26 C 3.860733 6.240694 5.749563 10.282111 6.756335 27 C 4.868423 7.230356 6.545454 10.513788 7.360892 28 C 6.122769 8.523085 7.898119 11.848203 8.740505 29 C 6.573662 8.983879 8.545985 12.899218 9.539433 30 C 5.869055 8.214326 7.959010 12.720559 9.088491 31 C 4.527719 6.852624 6.606897 11.480713 7.760636 32 H 6.766110 7.943280 7.057150 8.899275 7.152638 33 H 5.721524 7.617199 7.213855 11.286183 8.078241 34 H 2.424907 4.172538 3.157306 7.094210 3.769955 35 H 2.118849 4.261692 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215164 6.603754 2.939188 37 H 4.825984 2.737695 2.728290 4.581594 2.162591 38 H 6.863055 5.066326 4.646344 2.673804 3.406756 39 H 6.183247 5.881578 4.632049 2.674478 3.407269 40 H 3.779531 4.033433 2.685733 4.591233 2.151710 41 H 4.885279 7.126424 6.265725 9.748416 6.894350 42 H 7.638044 10.050785 9.622581 13.916735 10.609859 43 H 6.514816 8.776123 8.661959 13.615656 9.866202 44 H 3.377434 5.133837 5.001937 9.873133 6.122229 45 H 2.553703 3.920535 3.531727 8.119361 4.475496 46 H 2.763880 4.792066 4.182826 8.565725 5.078433 47 H 2.689415 4.480467 4.393013 9.429892 5.578915 48 H 3.434330 5.703750 5.399355 10.234004 6.521543 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022836 7.913548 6.703409 27 C 8.694168 9.600954 9.353260 8.130392 7.046311 28 C 10.076936 10.983905 10.711872 9.467208 8.407678 29 C 10.839552 11.846168 11.700407 10.510425 9.369554 30 C 10.323205 11.429810 11.446941 10.351627 9.121691 31 C 8.969757 10.100238 10.178808 9.135873 7.874102 32 H 7.935221 8.383755 8.106395 7.335182 6.827096 33 H 9.098225 10.062445 10.118083 9.212571 8.154992 34 H 5.102210 5.996360 5.841027 4.723047 3.529160 35 H 6.800774 8.069988 8.397525 7.540880 6.166314 36 H 2.928337 4.248926 5.272118 5.286894 4.290639 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037400 8.658448 7.383513 6.400751 42 H 11.916868 12.912447 12.737794 11.527247 10.408356 43 H 11.054530 12.213338 12.313453 11.264016 10.001448 44 H 7.089040 8.246148 8.555582 7.777347 6.541469 45 H 5.419129 6.517992 6.812546 6.091496 4.901703 46 H 6.433545 7.420467 7.299729 6.144574 4.914770 47 H 6.774011 7.930238 8.086169 7.123700 5.812321 48 H 7.826135 8.928379 8.927837 7.816201 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618994 5.602814 6.421545 7.185096 7.198467 33 H 3.146068 3.667075 4.075657 4.067795 3.593458 34 H 3.193408 3.609350 4.993885 5.875532 5.631759 35 H 2.762015 4.039579 4.996675 5.053267 4.100211 36 H 7.294862 8.306592 9.594207 10.024422 9.210170 37 H 8.335660 9.140606 10.510369 11.159337 10.518542 38 H 10.050172 10.625910 12.011058 12.843930 12.381465 39 H 8.135198 8.166975 9.449457 10.585166 10.568407 40 H 5.882155 6.108467 7.447402 8.458372 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321362 3.651561 4.732837 5.438467 5.221470 47 H 4.004152 4.723180 5.635485 5.956694 5.402648 48 H 2.662881 3.187412 3.923980 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021868 4.968832 0.000000 35 H 2.829144 7.117636 4.768025 3.475605 0.000000 36 H 7.850476 8.748215 8.540565 5.215076 5.204982 37 H 9.141718 8.398304 9.278386 5.632250 6.814787 38 H 11.035852 9.143795 10.905522 7.020989 8.938989 39 H 9.430103 7.381637 9.485147 5.010801 8.078688 40 H 7.114324 6.455570 7.563570 2.741051 5.624207 41 H 3.368866 5.263968 4.229934 3.170421 4.520191 42 H 3.389600 7.965401 4.834782 6.929700 6.060200 43 H 2.135722 7.988057 4.097728 6.552745 4.572315 44 H 2.805731 5.153783 2.678455 3.641380 2.557890 45 H 4.104094 4.598002 3.787162 2.554560 3.024520 46 H 4.246285 7.404446 6.242977 2.640674 3.062152 47 H 4.424728 8.586367 6.822063 3.872562 2.512545 48 H 3.062970 7.870784 5.724485 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305623 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301474 4.958980 4.305259 0.000000 40 H 4.763240 4.299822 4.957986 2.472734 0.000000 41 H 8.203445 8.802574 10.084121 7.318148 5.417768 42 H 11.087430 12.242477 13.915505 11.560493 9.477026 43 H 9.722768 11.166651 13.133750 11.533038 9.224050 44 H 6.024570 7.103984 9.055541 8.290715 6.096725 45 H 4.825745 5.525517 7.338718 6.660939 4.587018 46 H 5.803474 6.868659 8.445225 6.372349 4.036973 47 H 5.371160 6.958324 8.858519 7.543636 5.157170 48 H 6.700466 8.105883 9.917547 8.081717 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562661 7.194098 6.082348 1.772483 0.000000 46 H 3.490574 6.393711 6.056790 4.762206 4.403498 47 H 4.891591 6.870746 5.982612 4.904770 4.822389 48 H 3.550466 5.129566 4.542701 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694629581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000011 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000050 0.000004 -0.000011 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2651 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000447 0.000000182 2 9 0.000000221 0.000001014 0.000000630 3 9 -0.000000292 0.000000590 0.000000046 4 8 -0.000000059 0.000000025 -0.000000120 5 7 0.000000449 -0.000000009 0.000000380 6 7 0.000000637 -0.000000546 0.000000465 7 7 0.000000662 -0.000000424 0.000000604 8 7 -0.000000160 -0.000000096 -0.000000195 9 7 -0.000000525 -0.000001895 -0.000001124 10 6 0.000000742 -0.000000508 0.000000321 11 6 0.000000950 0.000000030 0.000000523 12 6 0.000000328 0.000000054 0.000000348 13 6 0.000000013 0.000000331 0.000000168 14 6 -0.000000032 0.000000606 0.000000090 15 6 -0.000000473 0.000000694 -0.000000137 16 6 -0.000000075 0.000000279 0.000000033 17 6 -0.000000069 0.000000162 0.000000009 18 6 -0.000000312 -0.000000127 -0.000000249 19 6 -0.000000339 -0.000001691 -0.000000843 20 6 -0.000000259 -0.000000489 -0.000000437 21 6 -0.000000112 -0.000000904 -0.000000141 22 6 -0.000000035 -0.000001143 -0.000000608 23 6 -0.000000444 -0.000001207 -0.000000801 24 6 -0.000000453 -0.000001109 -0.000000554 25 6 -0.000000129 -0.000000700 -0.000000546 26 6 0.000000053 0.000000529 0.000000323 27 6 -0.000000011 0.000000424 -0.000000011 28 6 -0.000000119 0.000000699 0.000000093 29 6 0.000000043 0.000000971 0.000000409 30 6 0.000000234 0.000001089 0.000000413 31 6 0.000000119 0.000000957 0.000000403 32 1 0.000000755 -0.000000917 0.000000337 33 1 0.000000745 0.000000238 0.000000738 34 1 -0.000000143 -0.000000088 -0.000000137 35 1 -0.000000022 0.000000841 0.000000282 36 1 -0.000000032 0.000000064 -0.000000049 37 1 -0.000000049 -0.000000598 -0.000000214 38 1 -0.000000111 -0.000001245 -0.000000587 39 1 -0.000000571 -0.000001199 -0.000000877 40 1 -0.000000443 -0.000000570 -0.000000621 41 1 -0.000000179 0.000000201 -0.000000081 42 1 0.000000010 0.000001148 0.000000453 43 1 0.000000262 0.000001343 0.000000703 44 1 0.000000516 0.000000448 0.000000560 45 1 0.000000382 -0.000000085 0.000000376 46 1 -0.000000576 0.000000519 -0.000000311 47 1 -0.000000586 0.000000899 -0.000000160 48 1 -0.000000473 0.000000947 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000044 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= -1.82D-11 DEPred=-2.35D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00297 0.00325 0.00409 0.00720 Eigenvalues --- 0.00832 0.00961 0.01098 0.01409 0.01640 Eigenvalues --- 0.01808 0.01922 0.02050 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02179 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02255 0.02262 0.02276 0.02296 0.02424 Eigenvalues --- 0.02487 0.02502 0.03246 0.04646 0.04698 Eigenvalues --- 0.04929 0.05121 0.05492 0.05554 0.05597 Eigenvalues --- 0.05742 0.05980 0.06748 0.06878 0.07395 Eigenvalues --- 0.07446 0.08572 0.08600 0.09830 0.12763 Eigenvalues --- 0.15140 0.15600 0.15778 0.15872 0.15957 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16167 0.16928 0.18402 Eigenvalues --- 0.19025 0.19400 0.20795 0.22007 0.22159 Eigenvalues --- 0.22383 0.22968 0.23253 0.23484 0.23959 Eigenvalues --- 0.24425 0.24656 0.24856 0.24936 0.25022 Eigenvalues --- 0.25099 0.25359 0.25809 0.26217 0.27347 Eigenvalues --- 0.27856 0.29574 0.29831 0.30305 0.31282 Eigenvalues --- 0.32719 0.33586 0.34453 0.34505 0.34526 Eigenvalues --- 0.34636 0.34691 0.34819 0.35339 0.35415 Eigenvalues --- 0.35423 0.35471 0.35490 0.35501 0.35663 Eigenvalues --- 0.35750 0.35967 0.36020 0.36546 0.36851 Eigenvalues --- 0.40234 0.40406 0.41118 0.42100 0.42455 Eigenvalues --- 0.43002 0.44571 0.45511 0.45981 0.46757 Eigenvalues --- 0.46827 0.46961 0.47569 0.47760 0.48100 Eigenvalues --- 0.48439 0.48818 0.49261 0.50981 0.51780 Eigenvalues --- 0.52521 0.54056 0.54388 0.56598 0.59619 Eigenvalues --- 0.63259 0.68247 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.06519815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81701221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.230799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976222 6.694766 2 9 0 -1.996083 10.814592 2.800341 3 9 0 2.385679 9.362128 -0.037215 4 8 0 1.081145 8.426678 4.478197 5 7 0 1.112112 11.203156 5.091036 6 7 0 2.121025 10.930791 5.943339 7 7 0 2.693662 12.620102 4.554214 8 7 0 -0.489478 7.380932 6.490351 9 7 0 3.765175 4.212897 11.971174 10 6 0 3.042574 11.805255 5.581960 11 6 0 1.470610 12.207280 4.271779 12 6 0 -0.110445 10.433803 5.115696 13 6 0 -0.055378 9.193668 4.183585 14 6 0 -1.352718 8.342375 4.378587 15 6 0 -1.365408 7.118360 3.455844 16 6 0 -1.475687 7.893887 5.808073 17 6 0 -2.183916 7.277339 8.050175 18 6 0 -0.864558 7.032010 7.769081 19 6 0 2.980336 4.693045 11.260705 20 6 0 0.123025 6.437690 8.679483 21 6 0 -0.115285 6.360971 10.059324 22 6 0 0.815504 5.787410 10.908885 23 6 0 2.015227 5.282797 10.387686 24 6 0 2.268795 5.360790 9.012038 25 6 0 1.328248 5.933708 8.171152 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184635 9.290386 1.977405 28 6 0 1.298771 9.721229 0.664970 29 6 0 0.334487 10.506832 0.054046 30 6 0 -0.784006 10.869551 0.796804 31 6 0 -0.896213 10.438666 2.108269 32 1 0 3.999152 11.859989 6.084385 33 1 0 0.817736 12.603248 3.506349 34 1 0 0.899806 7.981507 5.328988 35 1 0 -2.211590 8.976509 4.141971 36 1 0 -2.733924 7.069906 8.956931 37 1 0 -1.029171 6.767814 10.479557 38 1 0 0.623827 5.734998 11.975147 39 1 0 3.197277 4.970190 8.609486 40 1 0 1.519189 5.987871 7.105239 41 1 0 1.957977 8.676792 2.422372 42 1 0 0.457841 10.824858 -0.975039 43 1 0 -1.571151 11.482236 0.371395 44 1 0 -0.941237 11.084636 4.838254 45 1 0 -0.252087 10.109413 6.148105 46 1 0 -0.484090 6.498934 3.637847 47 1 0 -2.259487 6.516006 3.635504 48 1 0 -1.365075 7.426618 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880611 5.595562 2.843477 0.000000 6 N 5.929239 5.180977 6.188519 3.081975 1.348521 7 N 7.626368 5.322560 5.638303 4.493417 2.190254 8 N 2.553723 5.260804 7.402755 2.758478 4.374079 9 N 9.342942 12.683796 13.138455 9.005814 10.160648 10 C 7.209980 5.840110 6.162427 4.059591 2.080916 11 C 6.591071 4.015305 5.244012 3.806211 1.344607 12 C 4.083913 3.010233 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712598 3.806516 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333103 9.520158 4.973995 5.918812 18 C 2.540691 6.346390 8.771074 4.069493 5.336442 19 C 8.183348 11.567880 12.239156 7.971785 9.161693 20 C 3.979761 7.629692 9.468514 4.746037 6.046892 21 C 4.695408 8.721524 10.825980 6.070219 7.045363 22 C 6.069392 9.946159 11.621581 6.956295 7.953970 23 C 6.759370 10.210738 11.200747 6.758591 7.995046 24 C 6.292597 9.301523 9.895118 5.600527 7.130598 25 C 4.977809 7.982469 8.958209 4.462496 6.107447 26 C 5.260605 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588036 4.075698 1.342902 4.032856 4.671297 29 C 7.834918 3.615025 2.350759 4.945468 5.144010 30 C 6.921815 2.342287 3.607605 4.795734 4.706058 31 C 5.601524 1.352775 4.066060 3.684372 3.676237 32 H 7.996721 6.915248 6.805629 4.783537 3.123007 33 H 6.773484 3.408125 5.051747 4.296232 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447841 7.243666 10.599966 6.037768 6.842580 37 H 4.419285 8.733939 11.357559 6.574312 7.300241 38 H 6.766168 10.809407 12.671111 7.978630 8.805122 39 H 7.118209 9.740339 9.732073 5.787303 7.455016 40 H 4.921868 7.361150 7.946765 3.611234 5.605527 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112973 43 H 7.363312 2.554621 4.507585 5.765148 5.436248 44 H 4.147547 2.310565 6.148626 3.359227 2.072243 45 H 3.493722 3.840095 6.765680 2.719871 2.043210 46 H 4.204661 4.648919 5.471703 2.621516 5.175840 47 H 3.462405 4.386881 6.570148 3.939622 5.954463 48 H 4.608776 3.468555 4.877589 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428834 0.000000 9 N 9.174319 11.262350 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949277 0.000000 11 C 2.201494 1.321381 5.661946 11.333838 2.085491 12 C 2.431347 3.599747 3.369475 10.035821 3.469843 13 C 3.294095 4.408519 2.965741 10.002562 4.286391 14 C 4.606000 5.890924 2.475703 10.044542 5.723481 15 C 5.733888 6.924711 3.169295 10.357386 6.776257 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026523 8.034776 2.305407 7.756077 7.342363 18 C 5.239039 7.363632 1.377528 6.858529 6.544696 19 C 8.241497 10.387369 6.482332 1.162447 9.101404 20 C 5.627294 7.864365 2.461130 5.389824 6.850486 21 C 6.544132 8.796200 3.730671 4.829841 7.723929 22 C 7.267420 9.518140 4.875011 3.508292 8.339690 23 C 7.187715 9.398176 5.085758 2.591224 8.166572 24 C 6.361106 8.529380 4.248288 3.509031 7.341342 25 C 5.528334 7.723630 2.867695 4.831147 6.642130 26 C 4.020016 4.364046 4.422004 11.336534 4.649145 27 C 4.392765 4.472596 5.178354 11.502848 4.771721 28 C 5.477255 5.047317 6.527625 12.816206 5.617901 29 C 6.168892 5.503011 7.202513 13.906876 6.291063 30 C 5.910142 5.410798 6.683837 13.779428 6.198062 31 C 4.904454 4.860917 5.358900 12.560480 5.426614 32 H 2.100159 2.150233 6.354097 9.653344 1.081882 33 H 3.230262 2.148814 6.155133 12.277568 3.145609 34 H 3.250704 5.033364 1.907764 8.156678 4.390501 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896282 8.924533 3.349373 7.712747 8.196456 37 H 6.916024 9.122415 4.071971 5.633674 8.120429 38 H 8.100653 10.332431 5.833656 3.490685 9.141729 39 H 6.617811 8.672947 4.888207 3.492413 7.477162 40 H 5.113187 7.202333 2.520605 5.645557 6.203470 41 H 4.183814 4.542650 4.921152 10.694482 4.576749 42 H 7.116274 6.228517 8.275873 14.908418 7.115916 43 H 6.706922 6.081064 7.445289 14.692670 6.967122 44 H 3.259192 3.956113 4.080555 10.965841 4.116205 45 H 2.519573 4.185867 2.760090 9.209530 3.748492 46 H 5.634116 6.957480 2.985754 9.629464 6.661379 47 H 6.633650 7.914399 3.468600 10.539653 7.738004 48 H 6.077371 6.932106 4.175957 11.318648 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206674 4.782647 4.811809 3.912256 4.669380 18 C 6.668400 4.379651 4.264190 3.667535 4.343077 19 C 10.372468 8.959373 8.919461 8.913839 9.256538 20 C 7.384579 5.359478 5.276394 4.929843 5.474043 21 C 8.377951 6.405267 6.523194 6.142310 6.763312 22 C 9.257163 7.483809 7.588852 7.339879 7.878808 23 C 9.254696 7.671064 7.620576 7.537463 7.927699 24 C 8.365500 6.824788 6.588376 6.593488 6.867880 25 C 7.388036 5.626411 5.333146 5.231903 5.558175 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722123 3.582388 2.532631 3.619746 3.661447 28 C 4.383954 4.722564 3.806927 4.766821 4.654219 29 C 4.687384 5.081692 4.350803 5.121834 5.093488 30 C 4.352960 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456586 5.211672 6.627659 7.626977 33 H 1.081165 2.856223 3.584162 4.860731 5.903615 34 H 4.393252 2.660800 1.921889 2.471306 3.063476 35 H 4.900339 2.736175 2.167519 1.093514 2.153953 36 H 8.125354 5.740517 5.871099 4.948550 5.668963 37 H 8.623990 6.561596 6.817060 6.309181 7.040489 38 H 10.096998 8.346856 8.551734 8.271208 8.857159 39 H 8.612349 7.280018 6.928645 7.069272 7.210600 40 H 6.834611 5.136176 4.614375 4.607188 4.787169 41 H 4.015243 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057647 43 H 4.999098 5.073584 4.697649 5.095490 5.347857 44 H 2.719969 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066954 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707280 3.511177 2.170260 1.092926 48 H 5.862718 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749564 10.282115 6.756337 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122769 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539434 30 C 5.869056 8.214324 7.959011 12.720563 9.088494 31 C 4.527719 6.852621 6.606898 11.480718 7.760638 32 H 6.766105 7.943257 7.057142 8.899290 7.152637 33 H 5.721522 7.617189 7.213854 11.286195 8.078245 34 H 2.424905 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603757 2.939189 37 H 4.825990 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881581 4.632050 2.674478 3.407269 40 H 3.779526 4.033438 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776121 8.661960 13.615661 9.866205 44 H 3.377435 5.133828 5.001940 9.873148 6.122238 45 H 2.553699 3.920519 3.531727 8.119377 4.475503 46 H 2.763881 4.792073 4.182825 8.565714 5.078428 47 H 2.689416 4.480476 4.393012 9.429880 5.578909 48 H 3.434330 5.703755 5.399355 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030441 9.070780 9.022839 7.913545 6.703405 27 C 8.694175 9.600960 9.353260 8.130387 7.046305 28 C 10.076943 10.983910 10.711872 9.467203 8.407672 29 C 10.839559 11.846174 11.700408 10.510420 9.369548 30 C 10.323214 11.429819 11.446944 10.351624 9.121686 31 C 8.969767 10.100247 10.178812 9.135871 7.874098 32 H 7.935233 8.383771 8.106405 7.335181 6.827087 33 H 9.098243 10.062464 10.118092 9.212567 8.154984 34 H 5.102217 5.996367 5.841029 4.723044 3.529155 35 H 6.800779 8.069992 8.397526 7.540877 6.166311 36 H 2.928332 4.248925 5.272121 5.286900 4.290646 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245270 9.037404 8.658447 7.383507 6.400745 42 H 11.916875 12.912453 12.737794 11.527242 10.408350 43 H 11.054540 12.213347 12.313457 11.264014 10.001444 44 H 7.089060 8.246169 8.555595 7.777352 6.541470 45 H 5.419148 6.518012 6.812561 6.091501 4.901703 46 H 6.433538 7.420458 7.299719 6.144565 4.914764 47 H 6.774002 7.930227 8.086158 7.123692 5.812316 48 H 7.826131 8.928374 8.927830 7.816194 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619003 5.602825 6.421559 7.185110 7.198478 33 H 3.146060 3.667061 4.075643 4.067786 3.593455 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335674 9.140618 10.510381 11.159351 10.518558 38 H 10.050183 10.625918 12.011066 12.843940 12.381477 39 H 8.135190 8.166965 9.449446 10.585156 10.568400 40 H 5.882143 6.108455 7.447390 8.458360 8.302521 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984975 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732840 5.438469 5.221471 47 H 4.004153 4.723183 5.635488 5.956697 5.402649 48 H 2.662883 3.187415 3.923984 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464848 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021872 4.968827 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850472 8.748185 8.540551 5.215073 5.204979 37 H 9.141734 8.398322 9.278415 5.632261 6.814796 38 H 11.035865 9.143818 10.905550 7.020997 8.938995 39 H 9.430096 7.381630 9.485136 5.010795 8.078683 40 H 7.114313 6.455550 7.563549 2.741038 5.624200 41 H 3.368866 5.263979 4.229919 3.170420 4.520192 42 H 3.389600 7.965416 4.834773 6.929699 6.060202 43 H 2.135722 7.988068 4.097729 6.552744 4.572316 44 H 2.805730 5.153782 2.678459 3.641383 2.557890 45 H 4.104094 4.598001 3.787164 2.554564 3.024516 46 H 4.246285 7.404452 6.242971 2.640672 3.062152 47 H 4.424729 8.586370 6.822060 3.872560 2.512545 48 H 3.062970 7.870792 5.724481 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305609 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301482 4.958980 4.305259 0.000000 40 H 4.763249 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802584 10.084127 7.318138 5.417756 42 H 11.087428 12.242491 13.915515 11.560483 9.477014 43 H 9.722763 11.166667 13.133763 11.533030 9.224040 44 H 6.024557 7.104012 9.055567 8.290714 6.096715 45 H 4.825725 5.525543 7.338743 6.660940 4.587008 46 H 5.803484 6.868654 8.445215 6.372340 4.036969 47 H 5.371172 6.958315 8.858506 7.543628 5.157169 48 H 6.700473 8.105882 9.917541 8.081709 5.697187 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772484 0.000000 46 H 3.490578 6.393713 6.056790 4.762207 4.403497 47 H 4.891594 6.870748 5.982613 4.904770 4.822386 48 H 3.550470 5.129568 4.542701 4.412414 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694121784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000027 0.000003 0.000000 Rot= 1.000000 -0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3475 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2303 237. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000000461 0.000000157 2 9 0.000000343 0.000000984 0.000000587 3 9 -0.000000221 0.000000555 -0.000000007 4 8 -0.000000049 0.000000039 -0.000000109 5 7 0.000000463 -0.000000159 0.000000449 6 7 0.000000651 -0.000000509 0.000000415 7 7 0.000000797 -0.000000441 0.000000643 8 7 -0.000000048 -0.000000057 -0.000000063 9 7 -0.000000394 -0.000001978 -0.000001003 10 6 0.000000699 -0.000000534 0.000000274 11 6 0.000000822 0.000000079 0.000000564 12 6 0.000000369 0.000000174 0.000000333 13 6 0.000000078 0.000000285 0.000000190 14 6 -0.000000136 0.000000477 0.000000075 15 6 -0.000000478 0.000000778 -0.000000125 16 6 -0.000000296 0.000000471 -0.000000024 17 6 -0.000000029 0.000000077 -0.000000121 18 6 -0.000000140 -0.000000217 -0.000000035 19 6 -0.000000370 -0.000001654 -0.000000887 20 6 -0.000000179 -0.000000558 -0.000000343 21 6 -0.000000160 -0.000000694 -0.000000541 22 6 -0.000000311 -0.000001049 -0.000000487 23 6 -0.000000300 -0.000001294 -0.000000705 24 6 -0.000000407 -0.000001058 -0.000000893 25 6 -0.000000490 -0.000000675 -0.000000532 26 6 0.000000009 0.000000578 0.000000192 27 6 -0.000000054 0.000000438 0.000000058 28 6 -0.000000110 0.000000688 0.000000138 29 6 0.000000022 0.000000994 0.000000377 30 6 0.000000161 0.000001099 0.000000560 31 6 0.000000094 0.000000918 0.000000401 32 1 0.000000752 -0.000000939 0.000000335 33 1 0.000000714 0.000000255 0.000000718 34 1 -0.000000160 -0.000000125 -0.000000096 35 1 0.000000016 0.000000813 0.000000276 36 1 -0.000000047 0.000000012 -0.000000058 37 1 0.000000040 -0.000000646 -0.000000226 38 1 -0.000000107 -0.000001256 -0.000000490 39 1 -0.000000515 -0.000001227 -0.000000867 40 1 -0.000000425 -0.000000583 -0.000000521 41 1 -0.000000214 0.000000203 -0.000000085 42 1 0.000000017 0.000001162 0.000000405 43 1 0.000000264 0.000001353 0.000000691 44 1 0.000000486 0.000000390 0.000000596 45 1 0.000000421 0.000000019 0.000000342 46 1 -0.000000558 0.000000510 -0.000000306 47 1 -0.000000563 0.000000904 -0.000000176 48 1 -0.000000469 0.000000933 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000570 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 0.000000032 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= -1.36D-11 DEPred=-6.23D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00294 0.00325 0.00407 0.00719 Eigenvalues --- 0.00838 0.00959 0.01102 0.01408 0.01640 Eigenvalues --- 0.01808 0.01922 0.02053 0.02074 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02256 0.02262 0.02276 0.02296 0.02424 Eigenvalues --- 0.02487 0.02502 0.03244 0.04644 0.04698 Eigenvalues --- 0.04936 0.05122 0.05493 0.05554 0.05597 Eigenvalues --- 0.05758 0.05986 0.06748 0.06876 0.07394 Eigenvalues --- 0.07443 0.08572 0.08600 0.09836 0.12765 Eigenvalues --- 0.15145 0.15588 0.15783 0.15876 0.15957 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16165 0.16941 0.18439 Eigenvalues --- 0.19040 0.19404 0.20789 0.22008 0.22151 Eigenvalues --- 0.22385 0.22966 0.23246 0.23483 0.23959 Eigenvalues --- 0.24417 0.24659 0.24857 0.24936 0.25021 Eigenvalues --- 0.25098 0.25353 0.25809 0.26234 0.27336 Eigenvalues --- 0.27852 0.29571 0.29824 0.30288 0.31281 Eigenvalues --- 0.32698 0.33586 0.34451 0.34506 0.34522 Eigenvalues --- 0.34642 0.34691 0.34819 0.35339 0.35415 Eigenvalues --- 0.35424 0.35469 0.35491 0.35500 0.35662 Eigenvalues --- 0.35752 0.35967 0.36023 0.36545 0.36861 Eigenvalues --- 0.40245 0.40404 0.41127 0.42125 0.42450 Eigenvalues --- 0.42991 0.44578 0.45508 0.45961 0.46764 Eigenvalues --- 0.46816 0.46960 0.47571 0.47753 0.48101 Eigenvalues --- 0.48427 0.48814 0.49270 0.51016 0.51780 Eigenvalues --- 0.52533 0.54051 0.54383 0.56593 0.59600 Eigenvalues --- 0.63195 0.68250 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.08991401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83631102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 -0.00000 0.00000 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0.00000 3.13985 D85 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 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 0.000014 0.000004 NO Predicted change in Energy=-3.879717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976201 6.694757 2 9 0 -1.996081 10.814597 2.800347 3 9 0 2.385677 9.362136 -0.037216 4 8 0 1.081144 8.426671 4.478193 5 7 0 1.112114 11.203149 5.091040 6 7 0 2.121030 10.930777 5.943337 7 7 0 2.693662 12.620097 4.554220 8 7 0 -0.489478 7.380929 6.490348 9 7 0 3.765180 4.212922 11.971183 10 6 0 3.042578 11.805243 5.581959 11 6 0 1.470608 12.207278 4.271788 12 6 0 -0.110443 10.433796 5.115700 13 6 0 -0.055378 9.193663 4.183584 14 6 0 -1.352719 8.342372 4.378583 15 6 0 -1.365409 7.118360 3.455836 16 6 0 -1.475689 7.893879 5.808068 17 6 0 -2.183920 7.277321 8.050166 18 6 0 -0.864560 7.032002 7.769076 19 6 0 2.980339 4.693064 11.260711 20 6 0 0.123024 6.437689 8.679480 21 6 0 -0.115278 6.360993 10.059323 22 6 0 0.815512 5.787438 10.908888 23 6 0 2.015229 5.282809 10.387689 24 6 0 2.268789 5.360779 9.012038 25 6 0 1.328241 5.933692 8.171149 26 6 0 0.068229 9.646936 2.734248 27 6 0 1.184634 9.290388 1.977404 28 6 0 1.298770 9.721236 0.664970 29 6 0 0.334487 10.506844 0.054050 30 6 0 -0.784004 10.869561 0.796810 31 6 0 -0.896212 10.438671 2.108273 32 1 0 3.999159 11.859973 6.084380 33 1 0 0.817731 12.603252 3.506365 34 1 0 0.899806 7.981500 5.328985 35 1 0 -2.211590 8.976507 4.141969 36 1 0 -2.733930 7.069880 8.956920 37 1 0 -1.029158 6.767850 10.479556 38 1 0 0.623842 5.735044 11.975153 39 1 0 3.197266 4.970167 8.609487 40 1 0 1.519175 5.987837 7.105235 41 1 0 1.957975 8.676791 2.422368 42 1 0 0.457842 10.824874 -0.975033 43 1 0 -1.571148 11.482251 0.371405 44 1 0 -0.941236 11.084629 4.838262 45 1 0 -0.252083 10.109402 6.148108 46 1 0 -0.484091 6.498933 3.637837 47 1 0 -2.259489 6.516005 3.635494 48 1 0 -1.365077 7.426621 2.407471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440889 3.880609 5.595561 2.843478 0.000000 6 N 5.929251 5.180974 6.188512 3.081972 1.348521 7 N 7.626377 5.322555 5.638303 4.493419 2.190254 8 N 2.553723 5.260801 7.402755 2.758477 4.374073 9 N 9.342941 12.683788 13.138458 9.005811 10.160630 10 C 7.209992 5.840106 6.162421 4.059590 2.080916 11 C 6.591078 4.015300 5.244016 3.806215 1.344607 12 C 4.083921 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712594 3.806518 5.595230 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930841 4.261703 17 C 1.713113 6.333104 9.520159 4.973996 5.918816 18 C 2.540691 6.346387 8.771075 4.069493 5.336439 19 C 8.183347 11.567873 12.239159 7.971783 9.161676 20 C 3.979761 7.629688 9.468516 4.746036 6.046884 21 C 4.695408 8.721511 10.825976 6.070211 7.045339 22 C 6.069392 9.946146 11.621578 6.956288 7.953945 23 C 6.759369 10.210732 11.200749 6.758589 7.995031 24 C 6.292596 9.301524 9.895127 5.600531 7.130596 25 C 4.977808 7.982472 8.958218 4.462502 6.107451 26 C 5.260607 2.372589 3.623905 2.357199 3.010974 27 C 6.418349 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144007 30 C 6.921816 2.342287 3.607605 4.795735 4.706055 31 C 5.601526 1.352775 4.066060 3.684372 3.676234 32 H 7.996734 6.915243 6.805619 4.783535 3.123007 33 H 6.773489 3.408121 5.051758 4.296238 2.134982 34 H 4.098493 4.775626 5.736731 0.977193 3.237392 35 H 2.843255 2.285818 6.224882 3.355214 4.111651 36 H 2.447842 7.243667 10.599967 6.037770 6.842586 37 H 4.419285 8.733919 11.357549 6.574300 7.300207 38 H 6.766168 10.809390 12.671103 7.978620 8.805088 39 H 7.118208 9.740345 9.732088 5.787312 7.455024 40 H 4.921866 7.361161 7.946781 3.611250 5.605546 41 H 6.555468 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112971 43 H 7.363313 2.554621 4.507585 5.765148 5.436244 44 H 4.147552 2.310565 6.148628 3.359228 2.072243 45 H 3.493733 3.840096 6.765680 2.719870 2.043210 46 H 4.204657 4.648920 5.471702 2.621514 5.175840 47 H 3.462398 4.386883 6.570147 3.939621 5.954463 48 H 4.608772 3.468558 4.877588 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428830 0.000000 9 N 9.174298 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733685 9.949255 0.000000 11 C 2.201495 1.321381 5.661942 11.333820 2.085490 12 C 2.431347 3.599747 3.369468 10.035805 3.469843 13 C 3.294092 4.408519 2.965738 10.002557 4.286389 14 C 4.605999 5.890924 2.475703 10.044542 5.723481 15 C 5.733886 6.924711 3.169299 10.357396 6.776255 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026531 8.034781 2.305407 7.756076 7.342371 18 C 5.239038 7.363630 1.377528 6.858528 6.544695 19 C 8.241477 10.387351 6.482331 1.162447 9.101384 20 C 5.627286 7.864357 2.461130 5.389824 6.850479 21 C 6.544108 8.796175 3.730668 4.829842 7.723905 22 C 7.267393 9.518113 4.875009 3.508292 8.339662 23 C 7.187698 9.398161 5.085758 2.591224 8.166555 24 C 6.361104 8.529382 4.248290 3.509031 7.341343 25 C 5.528338 7.723637 2.867698 4.831147 6.642136 26 C 4.020012 4.364045 4.422003 11.336531 4.649140 27 C 4.392759 4.472596 5.178354 11.502848 4.771716 28 C 5.477249 5.047315 6.527625 12.816207 5.617894 29 C 6.168886 5.503006 7.202513 13.906875 6.291055 30 C 5.910136 5.410792 6.683836 13.779424 6.198055 31 C 4.904450 4.860913 5.358899 12.560475 5.426609 32 H 2.100158 2.150233 6.354093 9.653320 1.081882 33 H 3.230263 2.148814 6.155128 12.277551 3.145609 34 H 3.250700 5.033365 1.907763 8.156676 4.390499 35 H 5.082883 6.124312 3.320606 10.941212 6.138534 36 H 6.896293 8.924541 3.349372 7.712745 8.196467 37 H 6.915991 9.122378 4.071966 5.633675 8.120395 38 H 8.100618 10.332393 5.833653 3.490685 9.141691 39 H 6.617817 8.672960 4.888211 3.492413 7.477173 40 H 5.113207 7.202358 2.520611 5.645557 6.203494 41 H 4.183809 4.542653 4.921152 10.694484 4.576745 42 H 7.116267 6.228512 8.275873 14.908417 7.115907 43 H 6.706917 6.081057 7.445288 14.692665 6.967114 44 H 3.259193 3.956113 4.080547 10.965823 4.116206 45 H 2.519575 4.185867 2.760081 9.209511 3.748492 46 H 5.634113 6.957480 2.985760 9.629476 6.661377 47 H 6.633649 7.914399 3.468605 10.539665 7.738003 48 H 6.077368 6.932105 4.175960 11.318657 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444836 2.965543 2.519061 1.503228 2.479230 17 C 7.206677 4.782649 4.811810 3.912256 4.669378 18 C 6.668397 4.379646 4.264189 3.667535 4.343080 19 C 10.372451 8.959359 8.919456 8.913839 9.256547 20 C 7.384571 5.359469 5.276391 4.929843 5.474048 21 C 8.377926 6.405245 6.523183 6.142307 6.763318 22 C 9.257137 7.483786 7.588842 7.339877 7.878816 23 C 9.254681 7.671050 7.620571 7.537463 7.927707 24 C 8.365501 6.824786 6.588378 6.593491 6.867886 25 C 7.388042 5.626413 5.333150 5.231906 5.558180 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722127 3.582389 2.532631 3.619745 3.661447 28 C 4.383956 4.722565 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350804 5.121835 5.093488 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626974 33 H 1.081165 2.856223 3.584165 4.860732 5.903617 34 H 4.393254 2.660798 1.921889 2.471307 3.063477 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125359 5.740521 5.871101 4.948550 5.668961 37 H 8.623954 6.561566 6.817043 6.309174 7.040494 38 H 10.096962 8.346828 8.551720 8.271204 8.857168 39 H 8.612360 7.280022 6.928652 7.069277 7.210606 40 H 6.834634 5.136191 4.614388 4.607194 4.787172 41 H 4.015249 3.823540 2.724450 3.859962 3.813351 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541041 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749563 10.282111 6.756335 27 C 4.868423 7.230355 6.545454 10.513788 7.360892 28 C 6.122770 8.523085 7.898120 11.848203 8.740505 29 C 6.573663 8.983878 8.545985 12.899218 9.539433 30 C 5.869056 8.214324 7.959010 12.720559 9.088491 31 C 4.527719 6.852621 6.606897 11.480713 7.760635 32 H 6.766107 7.943266 7.057143 8.899268 7.152631 33 H 5.721521 7.617190 7.213850 11.286179 8.078237 34 H 2.424907 4.172537 3.157306 7.094210 3.769956 35 H 2.118849 4.261690 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825985 2.737695 2.728291 4.581594 2.162591 38 H 6.863055 5.066326 4.646345 2.673804 3.406756 39 H 6.183247 5.881578 4.632049 2.674478 3.407269 40 H 3.779530 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894351 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514816 8.776121 8.661958 13.615656 9.866202 44 H 3.377432 5.133828 5.001933 9.873131 6.122227 45 H 2.553700 3.920523 3.531721 8.119358 4.475491 46 H 2.763881 4.792072 4.182828 8.565725 5.078435 47 H 2.689416 4.480474 4.393015 9.429891 5.578916 48 H 3.434330 5.703754 5.399357 10.234004 6.521544 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070771 9.022836 7.913549 6.703410 27 C 8.694168 9.600954 9.353260 8.130394 7.046312 28 C 10.076936 10.983904 10.711872 9.467210 8.407680 29 C 10.839551 11.846167 11.700407 10.510426 9.369555 30 C 10.323204 11.429809 11.446941 10.351628 9.121692 31 C 8.969756 10.100237 10.178808 9.135874 7.874103 32 H 7.935209 8.383743 8.106388 7.335181 6.827094 33 H 9.098218 10.062439 10.118078 9.212569 8.154991 34 H 5.102210 5.996360 5.841027 4.723048 3.529161 35 H 6.800774 8.069988 8.397525 7.540879 6.166314 36 H 2.928336 4.248927 5.272119 5.286895 4.290640 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400753 42 H 11.916867 12.912446 12.737794 11.527248 10.408358 43 H 11.054529 12.213336 12.313453 11.264017 10.001449 44 H 7.089036 8.246144 8.555579 7.777347 6.541469 45 H 5.419123 6.517987 6.812543 6.091495 4.901701 46 H 6.433547 7.420469 7.299730 6.144573 4.914770 47 H 6.774013 7.930240 8.086169 7.123698 5.812320 48 H 7.826136 8.928381 8.927837 7.816201 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602818 6.421549 7.185100 7.198469 33 H 3.146065 3.667071 4.075652 4.067791 3.593455 34 H 3.193408 3.609350 4.993884 5.875532 5.631760 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594206 10.024420 9.210167 37 H 8.335658 9.140605 10.510368 11.159336 10.518541 38 H 10.050170 10.625909 12.011056 12.843928 12.381463 39 H 8.135200 8.166977 9.449459 10.585168 10.568409 40 H 5.882157 6.108470 7.447406 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651562 4.732840 5.438470 5.221473 47 H 4.004153 4.723182 5.635488 5.956698 5.402651 48 H 2.662883 3.187414 3.923983 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021868 4.968830 0.000000 35 H 2.829145 7.117636 4.768024 3.475605 0.000000 36 H 7.850473 8.748198 8.540554 5.215075 5.204980 37 H 9.141716 8.398289 9.278379 5.632249 6.814787 38 H 11.035850 9.143780 10.905514 7.020988 8.938989 39 H 9.430105 7.381640 9.485148 5.010803 8.078688 40 H 7.114327 6.455574 7.563571 2.741054 5.624207 41 H 3.368866 5.263973 4.229930 3.170421 4.520191 42 H 3.389600 7.965405 4.834778 6.929700 6.060201 43 H 2.135722 7.988059 4.097726 6.552745 4.572316 44 H 2.805731 5.153783 2.678457 3.641380 2.557890 45 H 4.104094 4.598002 3.787163 2.554560 3.024519 46 H 4.246286 7.404448 6.242975 2.640673 3.062152 47 H 4.424730 8.586368 6.822062 3.872561 2.512545 48 H 3.062972 7.870787 5.724484 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305622 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318151 5.417772 42 H 11.087429 12.242476 13.915503 11.560495 9.477029 43 H 9.722764 11.166649 13.133748 11.533040 9.224053 44 H 6.024558 7.103978 9.055536 8.290717 6.096727 45 H 4.825731 5.525509 7.338712 6.660940 4.587019 46 H 5.803481 6.868663 8.445227 6.372347 4.036972 47 H 5.371168 6.958328 8.858521 7.543633 5.157167 48 H 6.700471 8.105886 9.917548 8.081716 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772483 0.000000 46 H 3.490575 6.393714 6.056792 4.762206 4.403496 47 H 4.891592 6.870749 5.982615 4.904770 4.822387 48 H 3.550467 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696323933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000028 -0.000002 -0.000001 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3466 3360. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000000497 0.000000170 2 9 0.000000305 0.000000987 0.000000591 3 9 -0.000000227 0.000000568 -0.000000003 4 8 -0.000000100 0.000000023 -0.000000072 5 7 0.000000577 -0.000000043 0.000000429 6 7 0.000000510 -0.000000453 0.000000303 7 7 0.000000835 -0.000000318 0.000000534 8 7 -0.000000162 0.000000013 -0.000000257 9 7 -0.000000455 -0.000001950 -0.000001062 10 6 0.000000730 -0.000000643 0.000000440 11 6 0.000000672 -0.000000100 0.000000580 12 6 0.000000436 0.000000159 0.000000393 13 6 0.000000032 0.000000351 0.000000135 14 6 -0.000000131 0.000000527 0.000000100 15 6 -0.000000463 0.000000750 -0.000000139 16 6 -0.000000152 0.000000317 0.000000033 17 6 -0.000000131 0.000000124 -0.000000028 18 6 -0.000000198 -0.000000163 -0.000000202 19 6 -0.000000530 -0.000001552 -0.000001019 20 6 -0.000000213 -0.000000536 -0.000000414 21 6 -0.000000090 -0.000000782 -0.000000221 22 6 -0.000000053 -0.000001186 -0.000000585 23 6 -0.000000318 -0.000001293 -0.000000715 24 6 -0.000000420 -0.000001082 -0.000000546 25 6 -0.000000247 -0.000000751 -0.000000560 26 6 0.000000060 0.000000541 0.000000223 27 6 -0.000000122 0.000000467 0.000000101 28 6 -0.000000103 0.000000667 0.000000155 29 6 0.000000027 0.000000991 0.000000354 30 6 0.000000148 0.000001100 0.000000519 31 6 0.000000173 0.000000878 0.000000477 32 1 0.000000788 -0.000000900 0.000000357 33 1 0.000000757 0.000000253 0.000000719 34 1 -0.000000122 -0.000000103 -0.000000140 35 1 0.000000006 0.000000789 0.000000280 36 1 -0.000000069 0.000000023 -0.000000014 37 1 -0.000000048 -0.000000634 -0.000000218 38 1 -0.000000135 -0.000001275 -0.000000581 39 1 -0.000000565 -0.000001173 -0.000000875 40 1 -0.000000422 -0.000000537 -0.000000584 41 1 -0.000000195 0.000000215 -0.000000091 42 1 0.000000013 0.000001159 0.000000410 43 1 0.000000256 0.000001351 0.000000681 44 1 0.000000530 0.000000398 0.000000575 45 1 0.000000391 -0.000000010 0.000000321 46 1 -0.000000581 0.000000513 -0.000000314 47 1 -0.000000571 0.000000897 -0.000000177 48 1 -0.000000469 0.000000925 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000569 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 0.000000034 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= 2.27D-12 DEPred=-3.88D-12 R=-5.86D-01 Trust test=-5.86D-01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00303 0.00325 0.00409 0.00721 Eigenvalues --- 0.00829 0.00960 0.01093 0.01409 0.01640 Eigenvalues --- 0.01808 0.01922 0.02050 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02179 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02255 0.02262 0.02276 0.02296 0.02423 Eigenvalues --- 0.02489 0.02501 0.03244 0.04647 0.04699 Eigenvalues --- 0.04912 0.05120 0.05493 0.05556 0.05597 Eigenvalues --- 0.05724 0.05983 0.06748 0.06879 0.07389 Eigenvalues --- 0.07448 0.08562 0.08593 0.09829 0.12769 Eigenvalues --- 0.15172 0.15592 0.15769 0.15871 0.15957 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16168 0.16933 0.18405 Eigenvalues --- 0.19026 0.19402 0.20836 0.22004 0.22129 Eigenvalues --- 0.22377 0.22967 0.23253 0.23484 0.23964 Eigenvalues --- 0.24411 0.24662 0.24858 0.24936 0.25023 Eigenvalues --- 0.25099 0.25355 0.25808 0.26211 0.27357 Eigenvalues --- 0.27860 0.29574 0.29830 0.30309 0.31286 Eigenvalues --- 0.32719 0.33592 0.34449 0.34504 0.34524 Eigenvalues --- 0.34631 0.34691 0.34819 0.35339 0.35415 Eigenvalues --- 0.35423 0.35474 0.35490 0.35501 0.35662 Eigenvalues --- 0.35751 0.35966 0.36018 0.36545 0.36858 Eigenvalues --- 0.40244 0.40419 0.41091 0.42112 0.42458 Eigenvalues --- 0.43002 0.44568 0.45508 0.46016 0.46770 Eigenvalues --- 0.46843 0.46968 0.47571 0.47756 0.48100 Eigenvalues --- 0.48417 0.48843 0.49239 0.50977 0.51771 Eigenvalues --- 0.52534 0.54043 0.54381 0.56601 0.59614 Eigenvalues --- 0.63225 0.68243 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.26475372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80479143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27734 0.00000 0.00000 0.00001 0.00001 1.27735 D6 -0.82756 -0.00000 0.00000 0.00001 0.00001 -0.82756 D7 -2.92673 0.00000 0.00000 0.00001 0.00001 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53494 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60676 -0.00000 0.00000 -0.00001 -0.00001 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00001 -0.00001 -2.64702 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 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D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.246290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976232 6.694771 2 9 0 -1.996084 10.814592 2.800339 3 9 0 2.385676 9.362120 -0.037217 4 8 0 1.081145 8.426683 4.478199 5 7 0 1.112114 11.203160 5.091033 6 7 0 2.121022 10.930799 5.943343 7 7 0 2.693670 12.620097 4.554207 8 7 0 -0.489477 7.380937 6.490354 9 7 0 3.765174 4.212888 11.971172 10 6 0 3.042575 11.805258 5.581961 11 6 0 1.470618 12.207276 4.271769 12 6 0 -0.110445 10.433809 5.115693 13 6 0 -0.055378 9.193671 4.183586 14 6 0 -1.352718 8.342379 4.378590 15 6 0 -1.365409 7.118362 3.455849 16 6 0 -1.475686 7.893893 5.808077 17 6 0 -2.183914 7.277346 8.050179 18 6 0 -0.864557 7.032014 7.769084 19 6 0 2.980335 4.693038 11.260703 20 6 0 0.123025 6.437691 8.679485 21 6 0 -0.115294 6.360949 10.059322 22 6 0 0.815495 5.787385 10.908882 23 6 0 2.015227 5.282793 10.387685 24 6 0 2.268804 5.360807 9.012041 25 6 0 1.328257 5.933728 8.171155 26 6 0 0.068228 9.646934 2.734246 27 6 0 1.184633 9.290384 1.977404 28 6 0 1.298768 9.721223 0.664968 29 6 0 0.334483 10.506825 0.054043 30 6 0 -0.784008 10.869546 0.796801 31 6 0 -0.896214 10.438664 2.108267 32 1 0 3.999151 11.859994 6.084391 33 1 0 0.817749 12.603239 3.506333 34 1 0 0.899806 7.981512 5.328990 35 1 0 -2.211590 8.976513 4.141973 36 1 0 -2.733923 7.069915 8.956935 37 1 0 -1.029188 6.767775 10.479555 38 1 0 0.623809 5.734955 11.975143 39 1 0 3.197293 4.970223 8.609490 40 1 0 1.519206 5.987907 7.105245 41 1 0 1.957976 8.676791 2.422372 42 1 0 0.457837 10.824848 -0.975043 43 1 0 -1.571153 11.482231 0.371391 44 1 0 -0.941236 11.084642 4.838250 45 1 0 -0.252087 10.109421 6.148104 46 1 0 -0.484090 6.498937 3.637852 47 1 0 -2.259488 6.516008 3.635511 48 1 0 -1.365078 7.426618 2.407482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440878 3.880613 5.595563 2.843475 0.000000 6 N 5.929234 5.180979 6.188528 3.081978 1.348521 7 N 7.626367 5.322564 5.638301 4.493411 2.190254 8 N 2.553722 5.260805 7.402754 2.758479 4.374080 9 N 9.342942 12.683800 13.138455 9.005816 10.160656 10 C 7.209976 5.840114 6.162435 4.059590 2.080916 11 C 6.591072 4.015308 5.244006 3.806204 1.344607 12 C 4.083913 3.010232 5.825085 2.419678 1.444700 13 C 4.031219 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712598 3.806515 5.595229 2.956776 5.049506 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333104 9.520158 4.973995 5.918814 18 C 2.540691 6.346392 8.771074 4.069494 5.336445 19 C 8.183348 11.567884 12.239156 7.971787 9.161701 20 C 3.979761 7.629695 9.468514 4.746038 6.046898 21 C 4.695408 8.721534 10.825986 6.070227 7.045384 22 C 6.069392 9.946168 11.621587 6.956302 7.953990 23 C 6.759371 10.210742 11.200747 6.758593 7.995054 24 C 6.292598 9.301520 9.895111 5.600522 7.130590 25 C 4.977810 7.982465 8.958202 4.462489 6.107436 26 C 5.260604 2.372589 3.623905 2.357199 3.010976 27 C 6.418347 3.621794 2.346560 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032856 4.671298 29 C 7.834918 3.615025 2.350759 4.945468 5.144012 30 C 6.921814 2.342287 3.607605 4.795734 4.706060 31 C 5.601524 1.352775 4.066060 3.684372 3.676239 32 H 7.996716 6.915252 6.805641 4.783538 3.123007 33 H 6.773487 3.408129 5.051731 4.296222 2.134982 34 H 4.098489 4.775625 5.736729 0.977193 3.237393 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243666 10.599966 6.037768 6.842581 37 H 4.419285 8.733956 11.357571 6.574326 7.300273 38 H 6.766167 10.809421 12.671120 7.978641 8.805150 39 H 7.118210 9.740331 9.732061 5.787292 7.454998 40 H 4.921870 7.361139 7.946750 3.611218 5.605500 41 H 6.555466 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112976 43 H 7.363311 2.554622 4.507585 5.765148 5.436251 44 H 4.147548 2.310566 6.148626 3.359227 2.072243 45 H 3.493721 3.840094 6.765681 2.719871 2.043210 46 H 4.204662 4.648918 5.471701 2.621516 5.175839 47 H 3.462406 4.386880 6.570147 3.939623 5.954463 48 H 4.608776 3.468555 4.877588 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428833 0.000000 9 N 9.174327 11.262356 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949284 0.000000 11 C 2.201495 1.321381 5.661947 11.333844 2.085491 12 C 2.431347 3.599747 3.369479 10.035829 3.469843 13 C 3.294097 4.408517 2.965742 10.002565 4.286392 14 C 4.606000 5.890922 2.475703 10.044542 5.723481 15 C 5.733890 6.924709 3.169293 10.357382 6.776257 16 C 4.709289 6.425941 1.304314 8.888203 5.980350 17 C 6.026521 8.034777 2.305407 7.756078 7.342362 18 C 5.239040 7.363633 1.377528 6.858529 6.544696 19 C 8.241505 10.387374 6.482332 1.162447 9.101410 20 C 5.627298 7.864368 2.461131 5.389824 6.850489 21 C 6.544152 8.796222 3.730673 4.829841 7.723950 22 C 7.267440 9.518161 4.875013 3.508292 8.339710 23 C 7.187722 9.398180 5.085759 2.591224 8.166577 24 C 6.361097 8.529366 4.248286 3.509031 7.341329 25 C 5.528322 7.723613 2.867693 4.831147 6.642114 26 C 4.020021 4.364046 4.422005 11.336537 4.649149 27 C 4.392773 4.472594 5.178354 11.502849 4.771726 28 C 5.477263 5.047316 6.527625 12.816207 5.617908 29 C 6.168900 5.503013 7.202513 13.906878 6.291071 30 C 5.910148 5.410801 6.683838 13.779431 6.198069 31 C 4.904459 4.860920 5.358901 12.560483 5.426619 32 H 2.100158 2.150233 6.354096 9.653350 1.081882 33 H 3.230262 2.148814 6.155133 12.277573 3.145610 34 H 3.250706 5.033360 1.907764 8.156681 4.390500 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896279 8.924534 3.349373 7.712748 8.196454 37 H 6.916055 9.122451 4.071975 5.633673 8.120463 38 H 8.100682 10.332463 5.833658 3.490684 9.141760 39 H 6.617791 8.672919 4.888205 3.492413 7.477136 40 H 5.113157 7.202299 2.520601 5.645557 6.203436 41 H 4.183822 4.542646 4.921152 10.694483 4.576753 42 H 7.116282 6.228520 8.275873 14.908419 7.115924 43 H 6.706928 6.081069 7.445290 14.692673 6.967128 44 H 3.259191 3.956115 4.080559 10.965850 4.116205 45 H 2.519570 4.185867 2.760094 9.209539 3.748490 46 H 5.634119 6.957476 2.985752 9.629459 6.661379 47 H 6.633651 7.914397 3.468597 10.539646 7.738004 48 H 6.077374 6.932105 4.175956 11.318644 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206677 4.782650 4.811809 3.912256 4.669378 18 C 6.668403 4.379655 4.264192 3.667535 4.343075 19 C 10.372474 8.959381 8.919464 8.913839 9.256534 20 C 7.384584 5.359485 5.276397 4.929843 5.474040 21 C 8.377973 6.405286 6.523204 6.142313 6.763307 22 C 9.257184 7.483826 7.588861 7.339881 7.878803 23 C 9.254701 7.671072 7.620579 7.537463 7.927696 24 C 8.365489 6.824785 6.588372 6.593486 6.867879 25 C 7.388023 5.626406 5.333140 5.231900 5.558174 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722117 3.582388 2.532631 3.619745 3.661447 28 C 4.383949 4.722565 3.806927 4.766821 4.654218 29 C 4.687382 5.081693 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420318 4.634646 31 C 3.662052 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211674 6.627659 7.626978 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393248 2.660801 1.921889 2.471305 3.063475 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125357 5.740520 5.871100 4.948549 5.668962 37 H 8.624026 6.561624 6.817075 6.309186 7.040483 38 H 10.097029 8.346880 8.551747 8.271211 8.857153 39 H 8.612326 7.280007 6.928636 7.069268 7.210600 40 H 6.834581 5.136158 4.614361 4.607183 4.787172 41 H 4.015235 3.823539 2.724450 3.859962 3.813352 42 H 5.519589 6.129676 5.434664 6.172693 6.057645 43 H 4.999101 5.073584 4.697649 5.095490 5.347855 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066949 4.219816 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501383 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860733 6.240692 5.749565 10.282117 6.756338 27 C 4.868422 7.230354 6.545454 10.513789 7.360893 28 C 6.122769 8.523084 7.898120 11.848203 8.740505 29 C 6.573662 8.983877 8.545986 12.899220 9.539435 30 C 5.869055 8.214324 7.959012 12.720565 9.088495 31 C 4.527719 6.852622 6.606900 11.480720 7.760640 32 H 6.766102 7.943253 7.057141 8.899295 7.152638 33 H 5.721522 7.617195 7.213859 11.286200 8.078250 34 H 2.424904 4.172535 3.157306 7.094215 3.769958 35 H 2.118849 4.261690 4.330301 9.796966 5.699566 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825994 2.737686 2.728293 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881584 4.632050 2.674479 3.407269 40 H 3.779524 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748415 6.894350 42 H 7.638044 10.050783 9.622582 13.916737 10.609861 43 H 6.514816 8.776121 8.661961 13.615663 9.866207 44 H 3.377437 5.133833 5.001946 9.873157 6.122245 45 H 2.553699 3.920522 3.531733 8.119386 4.475511 46 H 2.763881 4.792071 4.182822 8.565709 5.078424 47 H 2.689415 4.480473 4.393008 9.429873 5.578904 48 H 3.434330 5.703753 5.399353 10.233992 6.521537 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030450 9.070788 9.022841 7.913541 6.703399 27 C 8.694182 9.600966 9.353261 8.130382 7.046298 28 C 10.076950 10.983916 10.711872 9.467197 8.407666 29 C 10.839567 11.846182 11.700409 10.510415 9.369542 30 C 10.323223 11.429827 11.446947 10.351619 9.121681 31 C 8.969776 10.100256 10.178815 9.135867 7.874093 32 H 7.935253 8.383791 8.106409 7.335166 6.827070 33 H 9.098265 10.062485 10.118098 9.212557 8.154972 34 H 5.102225 5.996373 5.841031 4.723040 3.529149 35 H 6.800783 8.069995 8.397527 7.540876 6.166309 36 H 2.928329 4.248923 5.272123 5.286905 4.290650 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037410 8.658447 7.383501 6.400738 42 H 11.916883 12.912460 12.737795 11.527236 10.408344 43 H 11.054549 12.213356 12.313460 11.264010 10.001439 44 H 7.089080 8.246187 8.555604 7.777350 6.541465 45 H 5.419169 6.518032 6.812570 6.091499 4.901698 46 H 6.433532 7.420451 7.299715 6.144564 4.914763 47 H 6.773991 7.930216 8.086152 7.123691 5.812317 48 H 7.826128 8.928370 8.927827 7.816192 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421569 7.185120 7.198486 33 H 3.146051 3.667048 4.075629 4.067776 3.593450 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294858 8.306589 9.594205 10.024419 9.210166 37 H 8.335688 9.140631 10.510393 11.159364 10.518573 38 H 10.050195 10.625929 12.011076 12.843951 12.381490 39 H 8.135180 8.166954 9.449435 10.585146 10.568390 40 H 5.882130 6.108440 7.447376 8.458347 8.302509 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321362 3.651561 4.732838 5.438467 5.221470 47 H 4.004153 4.723182 5.635487 5.956696 5.402648 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431291 5.021872 4.968821 0.000000 35 H 2.829145 7.117636 4.768026 3.475603 0.000000 36 H 7.850472 8.748180 8.540558 5.215073 5.204979 37 H 9.141750 8.398355 9.278451 5.632273 6.814803 38 H 11.035877 9.143850 10.905580 7.021007 8.939000 39 H 9.430087 7.381601 9.485113 5.010787 8.078680 40 H 7.114301 6.455515 7.563519 2.741021 5.624196 41 H 3.368866 5.263987 4.229904 3.170420 4.520192 42 H 3.389600 7.965427 4.834764 6.929699 6.060201 43 H 2.135722 7.988076 4.097728 6.552744 4.572316 44 H 2.805730 5.153781 2.678464 3.641384 2.557891 45 H 4.104093 4.597998 3.787166 2.554565 3.024515 46 H 4.246284 7.404453 6.242963 2.640671 3.062152 47 H 4.424728 8.586370 6.822056 3.872558 2.512545 48 H 3.062969 7.870795 5.724474 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305598 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763255 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802595 10.084137 7.318126 5.417740 42 H 11.087428 12.242504 13.915526 11.560472 9.477001 43 H 9.722764 11.166683 13.133776 11.533021 9.224028 44 H 6.024561 7.104041 9.055592 8.290705 6.096699 45 H 4.825728 5.525574 7.338769 6.660931 4.586990 46 H 5.803482 6.868647 8.445207 6.372340 4.036974 47 H 5.371169 6.958302 8.858493 7.543631 5.157176 48 H 6.700471 8.105879 9.917536 8.081708 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528543 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490576 6.393711 6.056789 4.762208 4.403497 47 H 4.891593 6.870747 5.982612 4.904771 4.822385 48 H 3.550470 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693188855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000049 0.000001 0.000005 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000465 0.000000167 2 9 0.000000288 0.000001003 0.000000595 3 9 -0.000000232 0.000000569 -0.000000008 4 8 -0.000000072 0.000000054 -0.000000206 5 7 0.000000494 -0.000000150 0.000000378 6 7 0.000000611 -0.000000444 0.000000414 7 7 0.000000811 -0.000000372 0.000000542 8 7 -0.000000210 -0.000000024 -0.000000120 9 7 -0.000000481 -0.000001918 -0.000001084 10 6 0.000000704 -0.000000649 0.000000351 11 6 0.000000734 0.000000043 0.000000691 12 6 0.000000437 0.000000079 0.000000325 13 6 0.000000107 0.000000406 0.000000149 14 6 -0.000000111 0.000000540 0.000000084 15 6 -0.000000452 0.000000739 -0.000000103 16 6 -0.000000073 0.000000313 0.000000050 17 6 -0.000000059 0.000000083 -0.000000113 18 6 -0.000000145 -0.000000173 -0.000000142 19 6 -0.000000278 -0.000001725 -0.000000808 20 6 -0.000000229 -0.000000528 -0.000000349 21 6 -0.000000150 -0.000000743 -0.000000419 22 6 -0.000000135 -0.000001103 -0.000000550 23 6 -0.000000427 -0.000001224 -0.000000704 24 6 -0.000000456 -0.000001078 -0.000000793 25 6 -0.000000352 -0.000000728 -0.000000562 26 6 0.000000041 0.000000547 0.000000256 27 6 -0.000000052 0.000000439 0.000000037 28 6 -0.000000153 0.000000693 0.000000162 29 6 0.000000058 0.000000996 0.000000366 30 6 0.000000185 0.000001100 0.000000493 31 6 0.000000115 0.000000918 0.000000415 32 1 0.000000771 -0.000000918 0.000000321 33 1 0.000000728 0.000000264 0.000000719 34 1 -0.000000156 -0.000000164 -0.000000007 35 1 -0.000000007 0.000000818 0.000000272 36 1 -0.000000019 0.000000020 -0.000000034 37 1 0.000000009 -0.000000603 -0.000000230 38 1 -0.000000105 -0.000001249 -0.000000526 39 1 -0.000000530 -0.000001218 -0.000000863 40 1 -0.000000450 -0.000000571 -0.000000556 41 1 -0.000000203 0.000000201 -0.000000091 42 1 0.000000015 0.000001152 0.000000429 43 1 0.000000257 0.000001353 0.000000696 44 1 0.000000493 0.000000396 0.000000554 45 1 0.000000401 0.000000032 0.000000366 46 1 -0.000000575 0.000000523 -0.000000311 47 1 -0.000000586 0.000000892 -0.000000177 48 1 -0.000000470 0.000000945 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000570 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 0.000000030 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 1.86D-11 DEPred=-1.25D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00296 0.00325 0.00407 0.00718 Eigenvalues --- 0.00832 0.00960 0.01102 0.01408 0.01641 Eigenvalues --- 0.01808 0.01923 0.02052 0.02074 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02256 0.02262 0.02276 0.02296 0.02424 Eigenvalues --- 0.02489 0.02503 0.03246 0.04645 0.04699 Eigenvalues --- 0.04940 0.05122 0.05494 0.05555 0.05597 Eigenvalues --- 0.05769 0.05987 0.06747 0.06879 0.07393 Eigenvalues --- 0.07445 0.08569 0.08597 0.09838 0.12768 Eigenvalues --- 0.15156 0.15590 0.15782 0.15869 0.15959 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16168 0.16936 0.18439 Eigenvalues --- 0.19030 0.19409 0.20813 0.22009 0.22166 Eigenvalues --- 0.22395 0.22969 0.23246 0.23484 0.23960 Eigenvalues --- 0.24426 0.24661 0.24857 0.24936 0.25022 Eigenvalues --- 0.25099 0.25353 0.25807 0.26221 0.27342 Eigenvalues --- 0.27851 0.29573 0.29824 0.30293 0.31285 Eigenvalues --- 0.32692 0.33594 0.34451 0.34506 0.34523 Eigenvalues --- 0.34637 0.34691 0.34819 0.35340 0.35416 Eigenvalues --- 0.35424 0.35471 0.35491 0.35501 0.35662 Eigenvalues --- 0.35751 0.35967 0.36017 0.36545 0.36862 Eigenvalues --- 0.40259 0.40410 0.41115 0.42113 0.42457 Eigenvalues --- 0.42994 0.44595 0.45510 0.45981 0.46760 Eigenvalues --- 0.46835 0.46963 0.47570 0.47755 0.48099 Eigenvalues --- 0.48408 0.48827 0.49290 0.51014 0.51774 Eigenvalues --- 0.52546 0.54051 0.54380 0.56591 0.59604 Eigenvalues --- 0.63212 0.68255 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.97516369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83835850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.151694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976212 6.694761 2 9 0 -1.996082 10.814594 2.800344 3 9 0 2.385680 9.362134 -0.037214 4 8 0 1.081144 8.426674 4.478195 5 7 0 1.112112 11.203152 5.091039 6 7 0 2.121027 10.930783 5.943338 7 7 0 2.693660 12.620101 4.554218 8 7 0 -0.489478 7.380929 6.490348 9 7 0 3.765178 4.212910 11.971179 10 6 0 3.042575 11.805249 5.581960 11 6 0 1.470607 12.207280 4.271785 12 6 0 -0.110445 10.433798 5.115698 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352719 8.342373 4.378584 15 6 0 -1.365408 7.118359 3.455839 16 6 0 -1.475688 7.893881 5.808070 17 6 0 -2.183918 7.277331 8.050170 18 6 0 -0.864559 7.032005 7.769078 19 6 0 2.980337 4.693055 11.260708 20 6 0 0.123024 6.437690 8.679481 21 6 0 -0.115279 6.360987 10.059324 22 6 0 0.815511 5.787430 10.908886 23 6 0 2.015228 5.282804 10.387687 24 6 0 2.268789 5.360779 9.012037 25 6 0 1.328242 5.933694 8.171149 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184635 9.290388 1.977405 28 6 0 1.298772 9.721234 0.664971 29 6 0 0.334488 10.506840 0.054049 30 6 0 -0.784004 10.869557 0.796808 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999155 11.859981 6.084382 33 1 0 0.817730 12.603251 3.506359 34 1 0 0.899806 7.981502 5.328986 35 1 0 -2.211590 8.976507 4.141969 36 1 0 -2.733927 7.069894 8.956926 37 1 0 -1.029160 6.767842 10.479557 38 1 0 0.623839 5.735032 11.975151 39 1 0 3.197267 4.970169 8.609485 40 1 0 1.519178 5.987844 7.105235 41 1 0 1.957977 8.676792 2.422371 42 1 0 0.457843 10.824868 -0.975035 43 1 0 -1.571149 11.482244 0.371400 44 1 0 -0.941238 11.084631 4.838259 45 1 0 -0.252085 10.109406 6.148107 46 1 0 -0.484090 6.498933 3.637841 47 1 0 -2.259487 6.516004 3.635497 48 1 0 -1.365075 7.426619 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915342 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440883 3.880610 5.595561 2.843478 0.000000 6 N 5.929244 5.180975 6.188514 3.081973 1.348521 7 N 7.626371 5.322557 5.638302 4.493419 2.190254 8 N 2.553723 5.260802 7.402755 2.758478 4.374076 9 N 9.342941 12.683791 13.138456 9.005812 10.160638 10 C 7.209985 5.840107 6.162422 4.059591 2.080916 11 C 6.591073 4.015302 5.244015 3.806214 1.344607 12 C 4.083915 3.010233 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712597 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930841 4.261703 17 C 1.713113 6.333103 9.520159 4.973995 5.918813 18 C 2.540691 6.346388 8.771075 4.069493 5.336439 19 C 8.183347 11.567876 12.239157 7.971783 9.161684 20 C 3.979761 7.629689 9.468515 4.746036 6.046887 21 C 4.695408 8.721515 10.825976 6.070213 7.045346 22 C 6.069392 9.946150 11.621578 6.956289 7.953953 23 C 6.759370 10.210734 11.200748 6.758589 7.995038 24 C 6.292597 9.301525 9.895123 5.600530 7.130600 25 C 4.977808 7.982472 8.958215 4.462501 6.107452 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144008 30 C 6.921815 2.342287 3.607605 4.795735 4.706056 31 C 5.601525 1.352775 4.066060 3.684372 3.676235 32 H 7.996727 6.915245 6.805621 4.783536 3.123007 33 H 6.773484 3.408122 5.051754 4.296237 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243666 10.599967 6.037768 6.842581 37 H 4.419285 8.733926 11.357551 6.574302 7.300215 38 H 6.766168 10.809395 12.671104 7.978622 8.805098 39 H 7.118208 9.740344 9.732083 5.787310 7.455026 40 H 4.921867 7.361158 7.946776 3.611247 5.605544 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112971 43 H 7.363312 2.554621 4.507585 5.765148 5.436245 44 H 4.147547 2.310566 6.148627 3.359228 2.072243 45 H 3.493727 3.840096 6.765680 2.719871 2.043210 46 H 4.204660 4.648920 5.471703 2.621515 5.175840 47 H 3.462403 4.386882 6.570148 3.939622 5.954463 48 H 4.608775 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428832 0.000000 9 N 9.174307 11.262340 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949265 0.000000 11 C 2.201495 1.321381 5.661945 11.333828 2.085490 12 C 2.431347 3.599747 3.369472 10.035812 3.469843 13 C 3.294093 4.408519 2.965740 10.002559 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924711 3.169297 10.357391 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980353 17 C 6.026526 8.034777 2.305407 7.756076 7.342366 18 C 5.239038 7.363630 1.377528 6.858528 6.544695 19 C 8.241486 10.387360 6.482331 1.162447 9.101393 20 C 5.627290 7.864361 2.461130 5.389824 6.850483 21 C 6.544115 8.796182 3.730669 4.829841 7.723912 22 C 7.267402 9.518122 4.875009 3.508292 8.339671 23 C 7.187705 9.398168 5.085758 2.591224 8.166563 24 C 6.361108 8.529386 4.248289 3.509031 7.341347 25 C 5.528341 7.723638 2.867697 4.831147 6.642138 26 C 4.020013 4.364045 4.422004 11.336532 4.649142 27 C 4.392761 4.472595 5.178354 11.502847 4.771717 28 C 5.477250 5.047315 6.527625 12.816206 5.617896 29 C 6.168887 5.503007 7.202513 13.906875 6.291057 30 C 5.910138 5.410793 6.683837 13.779426 6.198057 31 C 4.904451 4.860914 5.358899 12.560476 5.426610 32 H 2.100158 2.150233 6.354096 9.653331 1.081882 33 H 3.230262 2.148814 6.155131 12.277558 3.145609 34 H 3.250703 5.033366 1.907763 8.156676 4.390501 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924535 3.349372 7.712745 8.196460 37 H 6.915999 9.122388 4.071967 5.633674 8.120404 38 H 8.100628 10.332404 5.833654 3.490685 9.141702 39 H 6.617821 8.672962 4.888210 3.492413 7.477176 40 H 5.113206 7.202355 2.520609 5.645557 6.203492 41 H 4.183810 4.542652 4.921152 10.694482 4.576746 42 H 7.116268 6.228513 8.275873 14.908417 7.115909 43 H 6.706918 6.081059 7.445288 14.692667 6.967116 44 H 3.259193 3.956113 4.080551 10.965831 4.116206 45 H 2.519574 4.185867 2.760085 9.209518 3.748492 46 H 5.634114 6.957480 2.985757 9.629470 6.661378 47 H 6.633650 7.914399 3.468602 10.539659 7.738003 48 H 6.077369 6.932106 4.175958 11.318652 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206674 4.782646 4.811809 3.912256 4.669380 18 C 6.668397 4.379647 4.264189 3.667535 4.343079 19 C 10.372459 8.959365 8.919458 8.913839 9.256542 20 C 7.384574 5.359472 5.276392 4.929843 5.474046 21 C 8.377934 6.405252 6.523186 6.142308 6.763316 22 C 9.257145 7.483794 7.588845 7.339877 7.878813 23 C 9.254688 7.671056 7.620573 7.537463 7.927703 24 C 8.365504 6.824789 6.588378 6.593490 6.867883 25 C 7.388043 5.626414 5.333149 5.231905 5.558177 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661447 28 C 4.383955 4.722564 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856223 3.584164 4.860732 5.903617 34 H 4.393254 2.660799 1.921889 2.471306 3.063476 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125354 5.740517 5.871099 4.948550 5.668963 37 H 8.623964 6.561574 6.817047 6.309176 7.040493 38 H 10.096973 8.346836 8.551724 8.271205 8.857165 39 H 8.612361 7.280024 6.928651 7.069275 7.210602 40 H 6.834631 5.136189 4.614385 4.607192 4.787169 41 H 4.015247 3.823539 2.724450 3.859962 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282112 6.756335 27 C 4.868423 7.230355 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983878 8.545985 12.899218 9.539433 30 C 5.869056 8.214324 7.959010 12.720560 9.088492 31 C 4.527719 6.852621 6.606897 11.480715 7.760636 32 H 6.766107 7.943261 7.057142 8.899279 7.152634 33 H 5.721521 7.617187 7.213851 11.286186 8.078240 34 H 2.424906 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514816 8.776120 8.661959 13.615658 9.866203 44 H 3.377433 5.133825 5.001935 9.873138 6.122231 45 H 2.553699 3.920519 3.531723 8.119366 4.475496 46 H 2.763881 4.792073 4.182827 8.565719 5.078432 47 H 2.689416 4.480476 4.393014 9.429886 5.578913 48 H 3.434330 5.703755 5.399356 10.234000 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022837 7.913548 6.703409 27 C 8.694169 9.600955 9.353259 8.130392 7.046310 28 C 10.076937 10.983905 10.711871 9.467208 8.407678 29 C 10.839553 11.846169 11.700407 10.510424 9.369553 30 C 10.323207 11.429812 11.446942 10.351627 9.121690 31 C 8.969759 10.100240 10.178809 9.135873 7.874102 32 H 7.935216 8.383752 8.106396 7.335186 6.827096 33 H 9.098226 10.062447 10.118084 9.212571 8.154991 34 H 5.102212 5.996361 5.841027 4.723047 3.529160 35 H 6.800776 8.069989 8.397525 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658447 7.383512 6.400750 42 H 11.916869 12.912447 12.737793 11.527246 10.408355 43 H 11.054533 12.213340 12.313455 11.264016 10.001448 44 H 7.089044 8.246152 8.555586 7.777351 6.541471 45 H 5.419131 6.517995 6.812550 6.091499 4.901704 46 H 6.433544 7.420465 7.299724 6.144568 4.914766 47 H 6.774010 7.930235 8.086164 7.123694 5.812317 48 H 7.826135 8.928378 8.927833 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421552 7.185102 7.198472 33 H 3.146063 3.667068 4.075649 4.067790 3.593455 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335662 9.140608 10.510371 11.159340 10.518546 38 H 10.050174 10.625911 12.011058 12.843931 12.381467 39 H 8.135197 8.166974 9.449455 10.585165 10.568407 40 H 5.882154 6.108466 7.447401 8.458371 8.302531 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732840 5.438470 5.221472 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021871 4.968830 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850472 8.748190 8.540550 5.215073 5.204980 37 H 9.141721 8.398297 9.278388 5.632252 6.814790 38 H 11.035854 9.143791 10.905525 7.020990 8.938991 39 H 9.430103 7.381644 9.485148 5.010801 8.078686 40 H 7.114323 6.455573 7.563567 2.741050 5.624205 41 H 3.368866 5.263974 4.229926 3.170420 4.520192 42 H 3.389600 7.965407 4.834776 6.929700 6.060201 43 H 2.135722 7.988061 4.097727 6.552745 4.572316 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554562 3.024518 46 H 4.246286 7.404450 6.242974 2.640672 3.062152 47 H 4.424730 8.586369 6.822062 3.872560 2.512545 48 H 3.062971 7.870789 5.724483 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802575 10.084121 7.318147 5.417767 42 H 11.087428 12.242480 13.915506 11.560491 9.477025 43 H 9.722764 11.166654 13.133752 11.533037 9.224049 44 H 6.024555 7.103988 9.055546 8.290718 6.096725 45 H 4.825726 5.525518 7.338722 6.660944 4.587019 46 H 5.803484 6.868660 8.445223 6.372342 4.036968 47 H 5.371172 6.958325 8.858516 7.543628 5.157164 48 H 6.700473 8.105885 9.917546 8.081712 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490577 6.393714 6.056792 4.762207 4.403496 47 H 4.891593 6.870750 5.982615 4.904770 4.822386 48 H 3.550468 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695767102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000039 0.000001 -0.000005 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1108 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000000484 0.000000139 2 9 0.000000324 0.000000986 0.000000582 3 9 -0.000000186 0.000000551 -0.000000037 4 8 -0.000000131 -0.000000013 -0.000000005 5 7 0.000000653 -0.000000054 0.000000516 6 7 0.000000433 -0.000000414 0.000000190 7 7 0.000000940 -0.000000235 0.000000519 8 7 -0.000000251 0.000000106 -0.000000386 9 7 -0.000000512 -0.000001917 -0.000001113 10 6 0.000000729 -0.000000707 0.000000507 11 6 0.000000529 -0.000000213 0.000000584 12 6 0.000000423 0.000000225 0.000000401 13 6 0.000000040 0.000000342 0.000000097 14 6 -0.000000179 0.000000502 0.000000151 15 6 -0.000000458 0.000000765 -0.000000139 16 6 -0.000000049 0.000000342 0.000000055 17 6 -0.000000218 0.000000120 0.000000031 18 6 -0.000000120 -0.000000191 -0.000000197 19 6 -0.000000274 -0.000001705 -0.000000792 20 6 -0.000000157 -0.000000585 -0.000000357 21 6 -0.000000138 -0.000000750 -0.000000282 22 6 -0.000000237 -0.000001111 -0.000000534 23 6 -0.000000355 -0.000001266 -0.000000759 24 6 -0.000000399 -0.000001049 -0.000000736 25 6 -0.000000334 -0.000000702 -0.000000605 26 6 0.000000059 0.000000558 0.000000158 27 6 -0.000000216 0.000000491 0.000000182 28 6 -0.000000093 0.000000650 0.000000193 29 6 0.000000023 0.000001002 0.000000313 30 6 0.000000088 0.000001116 0.000000588 31 6 0.000000270 0.000000803 0.000000512 32 1 0.000000794 -0.000000894 0.000000347 33 1 0.000000768 0.000000272 0.000000709 34 1 -0.000000097 -0.000000066 -0.000000198 35 1 0.000000029 0.000000770 0.000000285 36 1 -0.000000083 0.000000007 -0.000000004 37 1 -0.000000020 -0.000000652 -0.000000224 38 1 -0.000000128 -0.000001283 -0.000000531 39 1 -0.000000518 -0.000001196 -0.000000876 40 1 -0.000000420 -0.000000548 -0.000000547 41 1 -0.000000202 0.000000219 -0.000000109 42 1 0.000000018 0.000001166 0.000000388 43 1 0.000000253 0.000001362 0.000000669 44 1 0.000000551 0.000000376 0.000000606 45 1 0.000000401 0.000000010 0.000000286 46 1 -0.000000594 0.000000518 -0.000000322 47 1 -0.000000560 0.000000898 -0.000000186 48 1 -0.000000470 0.000000908 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000043 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= 2.73D-12 DEPred=-9.15D-12 R=-2.98D-01 Trust test=-2.98D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00304 0.00325 0.00410 0.00721 Eigenvalues --- 0.00832 0.00959 0.01092 0.01410 0.01640 Eigenvalues --- 0.01808 0.01922 0.02050 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02179 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02255 0.02262 0.02276 0.02296 0.02422 Eigenvalues --- 0.02490 0.02501 0.03244 0.04646 0.04699 Eigenvalues --- 0.04904 0.05120 0.05493 0.05556 0.05596 Eigenvalues --- 0.05728 0.05982 0.06748 0.06875 0.07385 Eigenvalues --- 0.07451 0.08563 0.08595 0.09834 0.12772 Eigenvalues --- 0.15180 0.15599 0.15767 0.15868 0.15958 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16173 0.16946 0.18381 Eigenvalues --- 0.19015 0.19400 0.20839 0.22005 0.22114 Eigenvalues --- 0.22374 0.22970 0.23251 0.23483 0.23963 Eigenvalues --- 0.24406 0.24653 0.24862 0.24937 0.25026 Eigenvalues --- 0.25102 0.25354 0.25808 0.26201 0.27368 Eigenvalues --- 0.27857 0.29575 0.29832 0.30311 0.31289 Eigenvalues --- 0.32717 0.33600 0.34445 0.34501 0.34525 Eigenvalues --- 0.34618 0.34692 0.34819 0.35340 0.35415 Eigenvalues --- 0.35423 0.35471 0.35489 0.35501 0.35661 Eigenvalues --- 0.35744 0.35966 0.36007 0.36552 0.36854 Eigenvalues --- 0.40250 0.40412 0.41136 0.42110 0.42457 Eigenvalues --- 0.43021 0.44547 0.45517 0.46002 0.46742 Eigenvalues --- 0.46868 0.46977 0.47576 0.47753 0.48099 Eigenvalues --- 0.48409 0.48862 0.49202 0.50936 0.51759 Eigenvalues --- 0.52529 0.54039 0.54373 0.56602 0.59628 Eigenvalues --- 0.63291 0.68234 1.26579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.04332907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81212075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 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D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 -0.00000 -0.00000 -3.11731 D88 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00646 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.326553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976227 6.694770 2 9 0 -1.996084 10.814595 2.800340 3 9 0 2.385672 9.362117 -0.037219 4 8 0 1.081144 8.426683 4.478199 5 7 0 1.112116 11.203157 5.091034 6 7 0 2.121022 10.930796 5.943347 7 7 0 2.693678 12.620089 4.554207 8 7 0 -0.489477 7.380939 6.490354 9 7 0 3.765177 4.212895 11.971173 10 6 0 3.042578 11.805252 5.581965 11 6 0 1.470626 12.207270 4.271767 12 6 0 -0.110444 10.433810 5.115693 13 6 0 -0.055379 9.193672 4.183585 14 6 0 -1.352720 8.342381 4.378590 15 6 0 -1.365412 7.118364 3.455849 16 6 0 -1.475687 7.893894 5.808077 17 6 0 -2.183916 7.277342 8.050177 18 6 0 -0.864558 7.032013 7.769084 19 6 0 2.980337 4.693044 11.260704 20 6 0 0.123024 6.437691 8.679484 21 6 0 -0.115298 6.360942 10.059321 22 6 0 0.815492 5.787380 10.908881 23 6 0 2.015229 5.282797 10.387685 24 6 0 2.268809 5.360819 9.012042 25 6 0 1.328261 5.933738 8.171156 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290382 1.977403 28 6 0 1.298766 9.721222 0.664967 29 6 0 0.334482 10.506825 0.054042 30 6 0 -0.784009 10.869547 0.796801 31 6 0 -0.896215 10.438665 2.108267 32 1 0 3.999153 11.859986 6.084397 33 1 0 0.817759 12.603233 3.506328 34 1 0 0.899805 7.981512 5.328990 35 1 0 -2.211591 8.976515 4.141975 36 1 0 -2.733926 7.069908 8.956933 37 1 0 -1.029196 6.767760 10.479553 38 1 0 0.623803 5.734944 11.975141 39 1 0 3.197302 4.970242 8.609492 40 1 0 1.519213 5.987922 7.105247 41 1 0 1.957973 8.676788 2.422371 42 1 0 0.457835 10.824848 -0.975043 43 1 0 -1.571154 11.482233 0.371392 44 1 0 -0.941234 11.084644 4.838250 45 1 0 -0.252087 10.109422 6.148103 46 1 0 -0.484093 6.498938 3.637851 47 1 0 -2.259491 6.516010 3.635511 48 1 0 -1.365082 7.426621 2.407482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709986 5.418598 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440882 3.880614 5.595565 2.843473 0.000000 6 N 5.929236 5.180980 6.188534 3.081978 1.348521 7 N 7.626371 5.322567 5.638301 4.493406 2.190254 8 N 2.553722 5.260804 7.402753 2.758478 4.374078 9 N 9.342943 12.683799 13.138454 9.005815 10.160650 10 C 7.209979 5.840116 6.162439 4.059588 2.080916 11 C 6.591077 4.015310 5.244003 3.806199 1.344607 12 C 4.083917 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882203 4.878759 1.402410 2.494903 14 C 2.845406 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806515 5.595228 2.956777 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333107 9.520157 4.973996 5.918817 18 C 2.540691 6.346392 8.771074 4.069494 5.336444 19 C 8.183348 11.567883 12.239155 7.971786 9.161695 20 C 3.979761 7.629695 9.468513 4.746038 6.046896 21 C 4.695407 8.721536 10.825988 6.070230 7.045387 22 C 6.069392 9.946170 11.621588 6.956304 7.953991 23 C 6.759371 10.210741 11.200746 6.758592 7.995049 24 C 6.292599 9.301518 9.895108 5.600518 7.130580 25 C 4.977811 7.982463 8.958199 4.462486 6.107427 26 C 5.260605 2.372588 3.623905 2.357199 3.010977 27 C 6.418347 3.621794 2.346561 2.647766 3.654950 28 C 7.588036 4.075698 1.342902 4.032856 4.671300 29 C 7.834918 3.615025 2.350759 4.945468 5.144014 30 C 6.921816 2.342287 3.607605 4.795734 4.706062 31 C 5.601526 1.352775 4.066060 3.684372 3.676240 32 H 7.996718 6.915254 6.805648 4.783537 3.123007 33 H 6.773494 3.408131 5.051723 4.296216 2.134982 34 H 4.098490 4.775625 5.736729 0.977193 3.237391 35 H 2.843254 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243669 10.599965 6.037769 6.842585 37 H 4.419284 8.733960 11.357574 6.574330 7.300281 38 H 6.766167 10.809423 12.671122 7.978644 8.805154 39 H 7.118211 9.740327 9.732056 5.787287 7.454983 40 H 4.921871 7.361135 7.946745 3.611210 5.605485 41 H 6.555466 4.510836 2.588857 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112978 43 H 7.363313 2.554622 4.507585 5.765148 5.436252 44 H 4.147555 2.310565 6.148625 3.359227 2.072243 45 H 3.493725 3.840093 6.765681 2.719871 2.043209 46 H 4.204659 4.648917 5.471698 2.621517 5.175838 47 H 3.462401 4.386881 6.570145 3.939623 5.954463 48 H 4.608773 3.468554 4.877587 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428829 0.000000 9 N 9.174319 11.262344 7.627448 0.000000 10 C 1.320809 1.357195 5.733684 9.949271 0.000000 11 C 2.201494 1.321381 5.661943 11.333836 2.085491 12 C 2.431346 3.599747 3.369478 10.035827 3.469843 13 C 3.294098 4.408516 2.965742 10.002565 4.286392 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733890 6.924707 3.169294 10.357385 6.776257 16 C 4.709287 6.425941 1.304314 8.888203 5.980348 17 C 6.026521 8.034779 2.305407 7.756078 7.342362 18 C 5.239037 7.363631 1.377528 6.858529 6.544693 19 C 8.241496 10.387363 6.482332 1.162447 9.101398 20 C 5.627293 7.864363 2.461131 5.389825 6.850483 21 C 6.544153 8.796224 3.730674 4.829841 7.723950 22 C 7.267439 9.518160 4.875013 3.508292 8.339708 23 C 7.187714 9.398171 5.085759 2.591224 8.166567 24 C 6.361083 8.529350 4.248286 3.509031 7.341312 25 C 5.528309 7.723599 2.867693 4.831147 6.642098 26 C 4.020024 4.364046 4.422004 11.336536 4.649151 27 C 4.392777 4.472593 5.178353 11.502848 4.771729 28 C 5.477269 5.047316 6.527624 12.816206 5.617912 29 C 6.168905 5.503015 7.202512 13.906877 6.291076 30 C 5.910151 5.410804 6.683837 13.779430 6.198073 31 C 4.904462 4.860922 5.358901 12.560482 5.426622 32 H 2.100159 2.150233 6.354091 9.653335 1.081882 33 H 3.230262 2.148815 6.155131 12.277566 3.145610 34 H 3.250705 5.033355 1.907763 8.156680 4.390496 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896280 8.924538 3.349373 7.712749 8.196456 37 H 6.916061 9.122459 4.071977 5.633673 8.120470 38 H 8.100684 10.332466 5.833659 3.490685 9.141761 39 H 6.617772 8.672896 4.888204 3.492414 7.477113 40 H 5.113139 7.202278 2.520600 5.645557 6.203414 41 H 4.183827 4.542643 4.921151 10.694482 4.576755 42 H 7.116287 6.228523 8.275873 14.908419 7.115929 43 H 6.706931 6.081073 7.445289 14.692672 6.967132 44 H 3.259190 3.956116 4.080560 10.965848 4.116205 45 H 2.519569 4.185867 2.760093 9.209538 3.748489 46 H 5.634119 6.957472 2.985754 9.629463 6.661378 47 H 6.633651 7.914395 3.468598 10.539650 7.738003 48 H 6.077376 6.932104 4.175957 11.318647 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206681 4.782654 4.811811 3.912256 4.669376 18 C 6.668402 4.379657 4.264192 3.667535 4.343075 19 C 10.372466 8.959380 8.919464 8.913839 9.256537 20 C 7.384581 5.359485 5.276397 4.929843 5.474041 21 C 8.377976 6.405290 6.523206 6.142314 6.763307 22 C 9.257185 7.483829 7.588863 7.339882 7.878804 23 C 9.254695 7.671071 7.620578 7.537464 7.927698 24 C 8.365476 6.824780 6.588369 6.593486 6.867882 25 C 7.388011 5.626400 5.333137 5.231900 5.558178 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582389 2.532631 3.619745 3.661445 28 C 4.383946 4.722565 3.806927 4.766820 4.654216 29 C 4.687381 5.081693 4.350803 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420318 4.634645 31 C 3.662053 3.108387 2.562023 3.123647 3.613934 32 H 3.130444 4.456585 5.211674 6.627659 7.626978 33 H 1.081165 2.856224 3.584154 4.860728 5.903606 34 H 4.393243 2.660801 1.921889 2.471305 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125363 5.740524 5.871101 4.948549 5.668960 37 H 8.624035 6.561632 6.817080 6.309188 7.040482 38 H 10.097033 8.346884 8.551750 8.271212 8.857153 39 H 8.612307 7.279999 6.928632 7.069267 7.210605 40 H 6.834563 5.136148 4.614355 4.607182 4.787177 41 H 4.015231 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129676 5.434664 6.172693 6.057644 43 H 4.999103 5.073584 4.697649 5.095490 5.347855 44 H 2.719974 1.091225 2.188402 2.810803 4.221651 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219816 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594633 2.534367 1.468798 4.227378 0.000000 21 C 4.719500 3.025827 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749565 10.282116 6.756338 27 C 4.868422 7.230355 6.545454 10.513789 7.360893 28 C 6.122769 8.523084 7.898119 11.848203 8.740505 29 C 6.573662 8.983878 8.545986 12.899220 9.539435 30 C 5.869056 8.214326 7.959012 12.720564 9.088495 31 C 4.527720 6.852623 6.606900 11.480720 7.760640 32 H 6.766100 7.943253 7.057137 8.899281 7.152631 33 H 5.721522 7.617200 7.213859 11.286194 8.078249 34 H 2.424904 4.172536 3.157306 7.094214 3.769958 35 H 2.118849 4.261690 4.330301 9.796966 5.699566 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825994 2.737685 2.728293 4.581593 2.162592 38 H 6.863061 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407269 40 H 3.779524 4.033443 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748414 6.894350 42 H 7.638044 10.050784 9.622582 13.916736 10.609861 43 H 6.514817 8.776123 8.661961 13.615663 9.866207 44 H 3.377439 5.133838 5.001948 9.873155 6.122246 45 H 2.553700 3.920527 3.531734 8.119385 4.475512 46 H 2.763881 4.792070 4.182823 8.565712 5.078426 47 H 2.689415 4.480470 4.393007 9.429876 5.578904 48 H 3.434330 5.703752 5.399353 10.233995 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030452 9.070790 9.022841 7.913538 6.703396 27 C 8.694184 9.600968 9.353261 8.130378 7.046295 28 C 10.076952 10.983918 10.711872 9.467194 8.407663 29 C 10.839569 11.846183 11.700409 10.510412 9.369540 30 C 10.323225 11.429829 11.446946 10.351617 9.121678 31 C 8.969778 10.100258 10.178814 9.135864 7.874090 32 H 7.935252 8.383787 8.106397 7.335146 6.827052 33 H 9.098270 10.062487 10.118092 9.212545 8.154962 34 H 5.102227 5.996375 5.841031 4.723037 3.529146 35 H 6.800784 8.069996 8.397527 7.540875 6.166308 36 H 2.928328 4.248922 5.272123 5.286906 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245278 9.037411 8.658446 7.383498 6.400734 42 H 11.916885 12.912462 12.737795 11.527234 10.408342 43 H 11.054552 12.213357 12.313459 11.264007 10.001437 44 H 7.089085 8.246191 8.555603 7.777345 6.541461 45 H 5.419174 6.518035 6.812569 6.091494 4.901693 46 H 6.433532 7.420453 7.299718 6.144568 4.914768 47 H 6.773990 7.930216 8.086155 7.123696 5.812322 48 H 7.826128 8.928371 8.927829 7.816196 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619011 5.602838 6.421575 7.185126 7.198491 33 H 3.146047 3.667040 4.075622 4.067771 3.593448 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335693 9.140635 10.510397 11.159368 10.518577 38 H 10.050198 10.625932 12.011079 12.843954 12.381493 39 H 8.135176 8.166949 9.449430 10.585141 10.568385 40 H 5.882124 6.108434 7.447371 8.458342 8.302504 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438465 5.221468 47 H 4.004153 4.723181 5.635486 5.956695 5.402648 48 H 2.662882 3.187414 3.923982 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464858 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431291 5.021868 4.968816 0.000000 35 H 2.829146 7.117636 4.768028 3.475603 0.000000 36 H 7.850474 8.748180 8.540565 5.215074 5.204979 37 H 9.141754 8.398360 9.278461 5.632277 6.814804 38 H 11.035880 9.143850 10.905585 7.021009 8.939001 39 H 9.430083 7.381574 9.485096 5.010782 8.078679 40 H 7.114296 6.455491 7.563503 2.741014 5.624195 41 H 3.368866 5.263991 4.229896 3.170420 4.520192 42 H 3.389600 7.965434 4.834759 6.929699 6.060202 43 H 2.135722 7.988081 4.097728 6.552744 4.572316 44 H 2.805730 5.153781 2.678467 3.641384 2.557893 45 H 4.104093 4.597997 3.787167 2.554565 3.024514 46 H 4.246283 7.404452 6.242958 2.640672 3.062152 47 H 4.424728 8.586369 6.822055 3.872559 2.512545 48 H 3.062969 7.870797 5.724471 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305595 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802599 10.084139 7.318121 5.417734 42 H 11.087428 12.242508 13.915529 11.560467 9.476996 43 H 9.722765 11.166687 13.133779 11.533017 9.224024 44 H 6.024567 7.104050 9.055598 8.290697 6.096692 45 H 4.825733 5.525582 7.338774 6.660923 4.586981 46 H 5.803481 6.868646 8.445207 6.372346 4.036980 47 H 5.371165 6.958298 8.858491 7.543637 5.157183 48 H 6.700469 8.105878 9.917537 8.081712 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082346 1.772483 0.000000 46 H 3.490574 6.393709 6.056788 4.762209 4.403497 47 H 4.891592 6.870746 5.982612 4.904773 4.822385 48 H 3.550469 5.129566 4.542699 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693843545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000041 -0.000003 0.000008 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000161 0.000000479 0.000000176 2 9 0.000000278 0.000001000 0.000000602 3 9 -0.000000268 0.000000581 0.000000020 4 8 -0.000000025 0.000000054 -0.000000294 5 7 0.000000483 -0.000000128 0.000000313 6 7 0.000000687 -0.000000482 0.000000503 7 7 0.000000712 -0.000000432 0.000000548 8 7 -0.000000140 -0.000000117 0.000000087 9 7 -0.000000426 -0.000001951 -0.000001039 10 6 0.000000692 -0.000000628 0.000000304 11 6 0.000000832 0.000000143 0.000000690 12 6 0.000000432 0.000000025 0.000000320 13 6 0.000000102 0.000000415 0.000000210 14 6 -0.000000079 0.000000536 0.000000035 15 6 -0.000000451 0.000000728 -0.000000097 16 6 -0.000000141 0.000000336 -0.000000013 17 6 0.000000098 0.000000085 -0.000000173 18 6 -0.000000160 -0.000000214 -0.000000048 19 6 -0.000000368 -0.000001675 -0.000000880 20 6 -0.000000268 -0.000000497 -0.000000386 21 6 -0.000000119 -0.000000730 -0.000000546 22 6 -0.000000136 -0.000001101 -0.000000555 23 6 -0.000000416 -0.000001227 -0.000000728 24 6 -0.000000470 -0.000001075 -0.000000803 25 6 -0.000000412 -0.000000719 -0.000000466 26 6 0.000000032 0.000000540 0.000000309 27 6 0.000000056 0.000000410 -0.000000049 28 6 -0.000000161 0.000000701 0.000000142 29 6 0.000000053 0.000000990 0.000000397 30 6 0.000000232 0.000001083 0.000000452 31 6 0.000000002 0.000001006 0.000000368 32 1 0.000000760 -0.000000919 0.000000321 33 1 0.000000724 0.000000256 0.000000724 34 1 -0.000000204 -0.000000176 0.000000057 35 1 -0.000000031 0.000000850 0.000000261 36 1 -0.000000001 0.000000028 -0.000000065 37 1 0.000000016 -0.000000603 -0.000000212 38 1 -0.000000091 -0.000001251 -0.000000524 39 1 -0.000000540 -0.000001221 -0.000000846 40 1 -0.000000438 -0.000000582 -0.000000566 41 1 -0.000000192 0.000000198 -0.000000080 42 1 0.000000013 0.000001146 0.000000450 43 1 0.000000264 0.000001342 0.000000710 44 1 0.000000474 0.000000412 0.000000513 45 1 0.000000381 0.000000005 0.000000413 46 1 -0.000000561 0.000000518 -0.000000303 47 1 -0.000000598 0.000000895 -0.000000168 48 1 -0.000000469 0.000000963 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000051 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= -3.59D-11 DEPred=-1.33D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00295 0.00325 0.00408 0.00717 Eigenvalues --- 0.00831 0.00961 0.01102 0.01409 0.01641 Eigenvalues --- 0.01808 0.01923 0.02052 0.02074 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02257 0.02262 0.02276 0.02296 0.02424 Eigenvalues --- 0.02490 0.02503 0.03247 0.04646 0.04699 Eigenvalues --- 0.04944 0.05123 0.05494 0.05555 0.05597 Eigenvalues --- 0.05773 0.05988 0.06747 0.06882 0.07396 Eigenvalues --- 0.07446 0.08573 0.08596 0.09835 0.12767 Eigenvalues --- 0.15156 0.15593 0.15788 0.15869 0.15959 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16020 0.16078 0.16169 0.16937 0.18438 Eigenvalues --- 0.19041 0.19412 0.20828 0.22009 0.22168 Eigenvalues --- 0.22393 0.22970 0.23250 0.23486 0.23958 Eigenvalues --- 0.24429 0.24659 0.24858 0.24938 0.25025 Eigenvalues --- 0.25103 0.25350 0.25807 0.26229 0.27340 Eigenvalues --- 0.27851 0.29574 0.29822 0.30290 0.31288 Eigenvalues --- 0.32696 0.33598 0.34451 0.34505 0.34522 Eigenvalues --- 0.34637 0.34691 0.34820 0.35340 0.35416 Eigenvalues --- 0.35424 0.35471 0.35492 0.35501 0.35664 Eigenvalues --- 0.35757 0.35967 0.36021 0.36547 0.36864 Eigenvalues --- 0.40254 0.40415 0.41148 0.42120 0.42454 Eigenvalues --- 0.42991 0.44609 0.45509 0.45968 0.46749 Eigenvalues --- 0.46827 0.46962 0.47572 0.47766 0.48098 Eigenvalues --- 0.48408 0.48830 0.49296 0.51001 0.51779 Eigenvalues --- 0.52547 0.54052 0.54375 0.56585 0.59606 Eigenvalues --- 0.63215 0.68251 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.98715750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84034637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 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0.00000 3.13985 D85 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 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-0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.555354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976213 6.694761 2 9 0 -1.996082 10.814593 2.800343 3 9 0 2.385681 9.362135 -0.037214 4 8 0 1.081145 8.426675 4.478196 5 7 0 1.112111 11.203153 5.091038 6 7 0 2.121027 10.930785 5.943336 7 7 0 2.693656 12.620105 4.554218 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765176 4.212906 11.971178 10 6 0 3.042574 11.805252 5.581958 11 6 0 1.470604 12.207283 4.271786 12 6 0 -0.110445 10.433798 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352718 8.342372 4.378584 15 6 0 -1.365406 7.118358 3.455840 16 6 0 -1.475687 7.893881 5.808070 17 6 0 -2.183917 7.277332 8.050171 18 6 0 -0.864558 7.032006 7.769078 19 6 0 2.980336 4.693052 11.260708 20 6 0 0.123024 6.437689 8.679481 21 6 0 -0.115277 6.360990 10.059325 22 6 0 0.815512 5.787432 10.908887 23 6 0 2.015227 5.282801 10.387687 24 6 0 2.268787 5.360773 9.012037 25 6 0 1.328240 5.933690 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977405 28 6 0 1.298773 9.721234 0.664971 29 6 0 0.334488 10.506840 0.054049 30 6 0 -0.784004 10.869556 0.796807 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999154 11.859985 6.084380 33 1 0 0.817726 12.603254 3.506361 34 1 0 0.899806 7.981503 5.328986 35 1 0 -2.211589 8.976506 4.141968 36 1 0 -2.733926 7.069896 8.956926 37 1 0 -1.029156 6.767849 10.479558 38 1 0 0.623841 5.735036 11.975152 39 1 0 3.197263 4.970160 8.609484 40 1 0 1.519175 5.987837 7.105234 41 1 0 1.957978 8.676793 2.422371 42 1 0 0.457844 10.824868 -0.975035 43 1 0 -1.571149 11.482243 0.371400 44 1 0 -0.941239 11.084630 4.838258 45 1 0 -0.252085 10.109406 6.148107 46 1 0 -0.484088 6.498932 3.637842 47 1 0 -2.259485 6.516003 3.635498 48 1 0 -1.365073 7.426618 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440881 3.880609 5.595561 2.843478 0.000000 6 N 5.929243 5.180974 6.188512 3.081973 1.348521 7 N 7.626369 5.322556 5.638303 4.493420 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374077 9 N 9.342941 12.683792 13.138457 9.005813 10.160642 10 C 7.209984 5.840107 6.162421 4.059591 2.080916 11 C 6.591071 4.015301 5.244016 3.806216 1.344607 12 C 4.083914 3.010233 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712598 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520159 4.973995 5.918812 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567877 12.239158 7.971784 9.161687 20 C 3.979761 7.629689 9.468515 4.746036 6.046889 21 C 4.695408 8.721514 10.825976 6.070212 7.045345 22 C 6.069392 9.946150 11.621577 6.956289 7.953953 23 C 6.759370 10.210735 11.200748 6.758590 7.995041 24 C 6.292596 9.301526 9.895125 5.600532 7.130605 25 C 4.977808 7.982474 8.958216 4.462503 6.107457 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921815 2.342287 3.607605 4.795735 4.706055 31 C 5.601524 1.352775 4.066060 3.684372 3.676234 32 H 7.996727 6.915244 6.805619 4.783536 3.123007 33 H 6.773481 3.408121 5.051757 4.296239 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599967 6.037768 6.842580 37 H 4.419286 8.733924 11.357550 6.574301 7.300212 38 H 6.766169 10.809395 12.671103 7.978621 8.805097 39 H 7.118208 9.740346 9.732086 5.787313 7.455033 40 H 4.921866 7.361161 7.946779 3.611250 5.605551 41 H 6.555468 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147545 2.310566 6.148627 3.359227 2.072243 45 H 3.493725 3.840096 6.765680 2.719870 2.043210 46 H 4.204661 4.648920 5.471704 2.621514 5.175840 47 H 3.462405 4.386882 6.570148 3.939622 5.954463 48 H 4.608776 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428834 0.000000 9 N 9.174312 11.262346 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949272 0.000000 11 C 2.201495 1.321381 5.661946 11.333833 2.085490 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294093 4.408520 2.965740 10.002560 4.286390 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169296 10.357390 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034776 2.305407 7.756076 7.342366 18 C 5.239039 7.363631 1.377528 6.858528 6.544697 19 C 8.241491 10.387365 6.482331 1.162447 9.101399 20 C 5.627292 7.864363 2.461130 5.389824 6.850485 21 C 6.544115 8.796182 3.730669 4.829842 7.723912 22 C 7.267403 9.518123 4.875009 3.508292 8.339672 23 C 7.187709 9.398172 5.085758 2.591224 8.166568 24 C 6.361115 8.529393 4.248289 3.509031 7.341355 25 C 5.528347 7.723645 2.867697 4.831147 6.642145 26 C 4.020012 4.364045 4.422004 11.336533 4.649141 27 C 4.392759 4.472596 5.178354 11.502848 4.771716 28 C 5.477248 5.047315 6.527625 12.816207 5.617895 29 C 6.168886 5.503007 7.202513 13.906876 6.291056 30 C 5.910136 5.410793 6.683837 13.779427 6.198056 31 C 4.904450 4.860913 5.358900 12.560477 5.426609 32 H 2.100159 2.150233 6.354098 9.653339 1.081882 33 H 3.230262 2.148814 6.155132 12.277563 3.145609 34 H 3.250703 5.033368 1.907763 8.156677 4.390502 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924534 3.349372 7.712745 8.196460 37 H 6.915996 9.122384 4.071967 5.633675 8.120401 38 H 8.100628 10.332404 5.833653 3.490685 9.141702 39 H 6.617830 8.672972 4.888210 3.492413 7.477187 40 H 5.113214 7.202365 2.520609 5.645557 6.203502 41 H 4.183809 4.542653 4.921153 10.694483 4.576745 42 H 7.116267 6.228513 8.275874 14.908418 7.115908 43 H 6.706917 6.081057 7.445289 14.692668 6.967115 44 H 3.259193 3.956112 4.080551 10.965833 4.116205 45 H 2.519575 4.185867 2.760086 9.209520 3.748493 46 H 5.634114 6.957482 2.985756 9.629468 6.661378 47 H 6.633649 7.914399 3.468602 10.539657 7.738004 48 H 6.077368 6.932106 4.175958 11.318651 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206672 4.782645 4.811808 3.912256 4.669380 18 C 6.668398 4.379647 4.264189 3.667535 4.343079 19 C 10.372463 8.959366 8.919459 8.913839 9.256541 20 C 7.384576 5.359473 5.276392 4.929843 5.474045 21 C 8.377933 6.405250 6.523185 6.142308 6.763316 22 C 9.257146 7.483793 7.588845 7.339877 7.878812 23 C 9.254691 7.671057 7.620573 7.537463 7.927702 24 C 8.365510 6.824792 6.588379 6.593490 6.867881 25 C 7.388049 5.626417 5.333151 5.231905 5.558175 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856222 3.584165 4.860732 5.903618 34 H 4.393256 2.660800 1.921889 2.471306 3.063476 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740516 5.871099 4.948550 5.668964 37 H 8.623960 6.561571 6.817045 6.309176 7.040493 38 H 10.096972 8.346835 8.551723 8.271205 8.857165 39 H 8.612370 7.280028 6.928654 7.069275 7.210600 40 H 6.834639 5.136194 4.614388 4.607192 4.787166 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541040 4.942161 3.762421 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756335 27 C 4.868423 7.230355 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898120 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760636 32 H 6.766107 7.943261 7.057144 8.899286 7.152637 33 H 5.721521 7.617185 7.213851 11.286190 8.078241 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133824 5.001934 9.873139 6.122231 45 H 2.553699 3.920518 3.531723 8.119368 4.475496 46 H 2.763881 4.792074 4.182826 8.565718 5.078431 47 H 2.689416 4.480477 4.393014 9.429884 5.578912 48 H 3.434330 5.703755 5.399356 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070773 9.022838 7.913550 6.703411 27 C 8.694169 9.600954 9.353260 8.130393 7.046312 28 C 10.076937 10.983905 10.711872 9.467209 8.407679 29 C 10.839552 11.846168 11.700408 10.510426 9.369555 30 C 10.323206 11.429812 11.446943 10.351628 9.121692 31 C 8.969758 10.100240 10.178810 9.135875 7.874103 32 H 7.935217 8.383755 8.106402 7.335195 6.827104 33 H 9.098224 10.062447 10.118087 9.212577 8.154996 34 H 5.102211 5.996361 5.841028 4.723049 3.529162 35 H 6.800776 8.069989 8.397525 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383514 6.400752 42 H 11.916869 12.912447 12.737794 11.527248 10.408357 43 H 11.054532 12.213339 12.313455 11.264018 10.001449 44 H 7.089042 8.246152 8.555587 7.777353 6.541474 45 H 5.419129 6.517994 6.812552 6.091503 4.901707 46 H 6.433544 7.420464 7.299723 6.144566 4.914763 47 H 6.774010 7.930234 8.086162 7.123691 5.812314 48 H 7.826134 8.928377 8.927832 7.816195 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421550 7.185100 7.198470 33 H 3.146065 3.667071 4.075652 4.067792 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335660 9.140607 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011058 12.843930 12.381466 39 H 8.135200 8.166977 9.449458 10.585167 10.568409 40 H 5.882156 6.108469 7.447404 8.458373 8.302533 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021872 4.968832 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748190 8.540547 5.215073 5.204980 37 H 9.141720 8.398294 9.278384 5.632250 6.814790 38 H 11.035853 9.143792 10.905523 7.020989 8.938991 39 H 9.430105 7.381657 9.485156 5.010804 8.078687 40 H 7.114325 6.455583 7.563575 2.741054 5.624205 41 H 3.368866 5.263973 4.229930 3.170421 4.520192 42 H 3.389600 7.965405 4.834778 6.929700 6.060201 43 H 2.135722 7.988060 4.097727 6.552745 4.572315 44 H 2.805731 5.153782 2.678456 3.641382 2.557889 45 H 4.104094 4.598002 3.787162 2.554562 3.024519 46 H 4.246287 7.404450 6.242976 2.640671 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512545 48 H 3.062972 7.870788 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802574 10.084120 7.318150 5.417771 42 H 11.087428 12.242478 13.915505 11.560494 9.477027 43 H 9.722763 11.166653 13.133752 11.533040 9.224051 44 H 6.024553 7.103984 9.055544 8.290723 6.096729 45 H 4.825725 5.525515 7.338720 6.660948 4.587024 46 H 5.803484 6.868660 8.445222 6.372339 4.036965 47 H 5.371173 6.958326 8.858517 7.543625 5.157160 48 H 6.700473 8.105885 9.917545 8.081710 5.697186 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056792 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822386 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695089339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000041 0.000004 -0.000009 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000000457 0.000000211 2 9 0.000000317 0.000000987 0.000000596 3 9 -0.000000204 0.000000554 -0.000000019 4 8 -0.000000076 -0.000000023 -0.000000034 5 7 0.000000491 -0.000000103 0.000000509 6 7 0.000000549 -0.000000453 0.000000307 7 7 0.000000920 -0.000000359 0.000000632 8 7 -0.000000149 0.000000047 -0.000000329 9 7 -0.000000474 -0.000001939 -0.000001078 10 6 0.000000715 -0.000000575 0.000000354 11 6 0.000000695 -0.000000087 0.000000533 12 6 0.000000395 0.000000195 0.000000372 13 6 0.000000036 0.000000337 0.000000129 14 6 -0.000000154 0.000000485 0.000000086 15 6 -0.000000465 0.000000770 -0.000000135 16 6 -0.000000113 0.000000371 0.000000057 17 6 -0.000000212 0.000000112 0.000000009 18 6 -0.000000179 -0.000000146 -0.000000223 19 6 -0.000000406 -0.000001622 -0.000000912 20 6 -0.000000165 -0.000000578 -0.000000376 21 6 -0.000000139 -0.000000752 -0.000000288 22 6 -0.000000201 -0.000001124 -0.000000530 23 6 -0.000000280 -0.000001313 -0.000000684 24 6 -0.000000387 -0.000001066 -0.000000690 25 6 -0.000000353 -0.000000690 -0.000000612 26 6 0.000000042 0.000000554 0.000000180 27 6 -0.000000151 0.000000467 0.000000133 28 6 -0.000000127 0.000000687 0.000000150 29 6 0.000000037 0.000000983 0.000000356 30 6 0.000000141 0.000001101 0.000000555 31 6 0.000000207 0.000000848 0.000000463 32 1 0.000000759 -0.000000917 0.000000343 33 1 0.000000732 0.000000272 0.000000703 34 1 -0.000000111 -0.000000086 -0.000000163 35 1 0.000000015 0.000000790 0.000000288 36 1 -0.000000083 0.000000016 -0.000000032 37 1 -0.000000009 -0.000000651 -0.000000219 38 1 -0.000000128 -0.000001270 -0.000000543 39 1 -0.000000531 -0.000001198 -0.000000883 40 1 -0.000000417 -0.000000558 -0.000000547 41 1 -0.000000209 0.000000211 -0.000000090 42 1 0.000000014 0.000001165 0.000000402 43 1 0.000000254 0.000001361 0.000000676 44 1 0.000000535 0.000000394 0.000000605 45 1 0.000000412 0.000000003 0.000000308 46 1 -0.000000582 0.000000520 -0.000000314 47 1 -0.000000562 0.000000902 -0.000000182 48 1 -0.000000469 0.000000917 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000030 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= 3.18D-12 DEPred=-1.56D-11 R=-2.05D-01 Trust test=-2.05D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00301 0.00325 0.00410 0.00720 Eigenvalues --- 0.00831 0.00959 0.01097 0.01410 0.01640 Eigenvalues --- 0.01808 0.01923 0.02051 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02256 0.02262 0.02276 0.02296 0.02423 Eigenvalues --- 0.02490 0.02502 0.03244 0.04646 0.04700 Eigenvalues --- 0.04917 0.05121 0.05494 0.05555 0.05597 Eigenvalues --- 0.05736 0.05984 0.06747 0.06879 0.07390 Eigenvalues --- 0.07450 0.08565 0.08594 0.09836 0.12770 Eigenvalues --- 0.15168 0.15595 0.15776 0.15867 0.15958 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16171 0.16948 0.18406 Eigenvalues --- 0.19024 0.19404 0.20828 0.22007 0.22125 Eigenvalues --- 0.22379 0.22969 0.23249 0.23482 0.23961 Eigenvalues --- 0.24411 0.24656 0.24861 0.24939 0.25027 Eigenvalues --- 0.25104 0.25352 0.25808 0.26211 0.27363 Eigenvalues --- 0.27853 0.29576 0.29830 0.30309 0.31292 Eigenvalues --- 0.32715 0.33606 0.34448 0.34503 0.34523 Eigenvalues --- 0.34627 0.34691 0.34820 0.35340 0.35416 Eigenvalues --- 0.35424 0.35472 0.35490 0.35501 0.35663 Eigenvalues --- 0.35752 0.35967 0.36020 0.36554 0.36855 Eigenvalues --- 0.40249 0.40405 0.41135 0.42116 0.42457 Eigenvalues --- 0.43006 0.44584 0.45514 0.45968 0.46749 Eigenvalues --- 0.46832 0.46971 0.47575 0.47760 0.48098 Eigenvalues --- 0.48408 0.48867 0.49246 0.50964 0.51758 Eigenvalues --- 0.52533 0.54049 0.54370 0.56605 0.59618 Eigenvalues --- 0.63284 0.68236 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.65815269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81556852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.533542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976221 6.694767 2 9 0 -1.996083 10.814595 2.800341 3 9 0 2.385674 9.362123 -0.037217 4 8 0 1.081144 8.426679 4.478197 5 7 0 1.112115 11.203155 5.091036 6 7 0 2.121023 10.930791 5.943345 7 7 0 2.693673 12.620090 4.554211 8 7 0 -0.489478 7.380936 6.490352 9 7 0 3.765179 4.212903 11.971175 10 6 0 3.042577 11.805249 5.581965 11 6 0 1.470621 12.207272 4.271773 12 6 0 -0.110445 10.433806 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365411 7.118363 3.455845 16 6 0 -1.475688 7.893889 5.808074 17 6 0 -2.183917 7.277337 8.050174 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980338 4.693050 11.260706 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115292 6.360957 10.059322 22 6 0 0.815498 5.787397 10.908883 23 6 0 2.015229 5.282800 10.387686 24 6 0 2.268803 5.360807 9.012040 25 6 0 1.328255 5.933724 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290384 1.977404 28 6 0 1.298767 9.721226 0.664968 29 6 0 0.334484 10.506831 0.054045 30 6 0 -0.784007 10.869551 0.796804 31 6 0 -0.896214 10.438667 2.108268 32 1 0 3.999154 11.859982 6.084394 33 1 0 0.817752 12.603237 3.506338 34 1 0 0.899805 7.981509 5.328988 35 1 0 -2.211591 8.976513 4.141973 36 1 0 -2.733927 7.069901 8.956930 37 1 0 -1.029184 6.767787 10.479554 38 1 0 0.623816 5.734974 11.975144 39 1 0 3.197290 4.970219 8.609490 40 1 0 1.519201 5.987897 7.105243 41 1 0 1.957974 8.676789 2.422371 42 1 0 0.457838 10.824855 -0.975040 43 1 0 -1.571152 11.482238 0.371395 44 1 0 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6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346391 8.771074 4.069494 5.336442 19 C 8.183348 11.567880 12.239155 7.971785 9.161689 20 C 3.979761 7.629693 9.468514 4.746037 6.046892 21 C 4.695408 8.721529 10.825984 6.070224 7.045372 22 C 6.069392 9.946163 11.621584 6.956299 7.953977 23 C 6.759371 10.210738 11.200746 6.758591 7.995043 24 C 6.292598 9.301520 9.895113 5.600522 7.130584 25 C 4.977810 7.982466 8.958204 4.462490 6.107434 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144012 30 C 6.921816 2.342287 3.607605 4.795734 4.706060 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996721 6.915251 6.805640 4.783536 3.123007 33 H 6.773492 3.408129 5.051731 4.296222 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237391 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419284 8.733949 11.357566 6.574320 7.300258 38 H 6.766167 10.809414 12.671116 7.978636 8.805134 39 H 7.118210 9.740332 9.732065 5.787294 7.454996 40 H 4.921870 7.361142 7.946755 3.611222 5.605503 41 H 6.555467 4.510836 2.588857 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363313 2.554622 4.507585 5.765148 5.436250 44 H 4.147553 2.310565 6.148625 3.359228 2.072243 45 H 3.493726 3.840094 6.765681 2.719871 2.043210 46 H 4.204659 4.648918 5.471699 2.621516 5.175839 47 H 3.462401 4.386881 6.570146 3.939622 5.954463 48 H 4.608774 3.468555 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440203 6.428828 0.000000 9 N 9.174312 11.262339 7.627447 0.000000 10 C 1.320809 1.357195 5.733684 9.949265 0.000000 11 C 2.201494 1.321381 5.661943 11.333830 2.085491 12 C 2.431347 3.599747 3.369475 10.035820 3.469843 13 C 3.294097 4.408516 2.965741 10.002562 4.286391 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924708 3.169296 10.357388 6.776256 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026522 8.034778 2.305407 7.756078 7.342363 18 C 5.239036 7.363630 1.377528 6.858529 6.544693 19 C 8.241490 10.387358 6.482332 1.162447 9.101393 20 C 5.627290 7.864360 2.461131 5.389824 6.850481 21 C 6.544138 8.796208 3.730672 4.829841 7.723935 22 C 7.267424 9.518145 4.875012 3.508292 8.339693 23 C 7.187709 9.398167 5.085759 2.591224 8.166562 24 C 6.361089 8.529358 4.248287 3.509031 7.341320 25 C 5.528317 7.723609 2.867694 4.831147 6.642109 26 C 4.020021 4.364045 4.422004 11.336534 4.649148 27 C 4.392773 4.472593 5.178353 11.502847 4.771725 28 C 5.477263 5.047315 6.527624 12.816205 5.617907 29 C 6.168900 5.503012 7.202512 13.906875 6.291070 30 C 5.910147 5.410801 6.683837 13.779428 6.198068 31 C 4.904459 4.860919 5.358900 12.560479 5.426619 32 H 2.100158 2.150233 6.354091 9.653329 1.081882 33 H 3.230262 2.148815 6.155130 12.277561 3.145609 34 H 3.250704 5.033357 1.907763 8.156678 4.390497 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896281 8.924538 3.349373 7.712748 8.196457 37 H 6.916039 9.122434 4.071973 5.633674 8.120446 38 H 8.100663 10.332443 5.833657 3.490685 9.141739 39 H 6.617786 8.672914 4.888206 3.492413 7.477130 40 H 5.113159 7.202301 2.520603 5.645557 6.203438 41 H 4.183822 4.542645 4.921151 10.694481 4.576752 42 H 7.116281 6.228519 8.275873 14.908417 7.115923 43 H 6.706927 6.081068 7.445289 14.692670 6.967128 44 H 3.259191 3.956115 4.080557 10.965842 4.116205 45 H 2.519570 4.185867 2.760090 9.209530 3.748490 46 H 5.634117 6.957474 2.985756 9.629466 6.661377 47 H 6.633650 7.914396 3.468600 10.539654 7.738003 48 H 6.077374 6.932104 4.175958 11.318650 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668400 4.379653 4.264191 3.667535 4.343077 19 C 10.372461 8.959373 8.919461 8.913839 9.256539 20 C 7.384577 5.359480 5.276395 4.929843 5.474043 21 C 8.377961 6.405276 6.523199 6.142312 6.763310 22 C 9.257170 7.483816 7.588856 7.339880 7.878807 23 C 9.254690 7.671065 7.620576 7.537463 7.927700 24 C 8.365483 6.824782 6.588371 6.593487 6.867883 25 C 7.388020 5.626404 5.333141 5.231902 5.558178 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722117 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393246 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125360 5.740522 5.871101 4.948550 5.668961 37 H 8.624010 6.561613 6.817069 6.309184 7.040486 38 H 10.097011 8.346868 8.551741 8.271210 8.857157 39 H 8.612323 7.280006 6.928638 7.069270 7.210604 40 H 6.834584 5.136161 4.614365 4.607185 4.787175 41 H 4.015235 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999100 5.073584 4.697649 5.095491 5.347856 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066948 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282114 6.756337 27 C 4.868422 7.230355 6.545454 10.513788 7.360892 28 C 6.122769 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214325 7.959012 12.720562 9.088494 31 C 4.527720 6.852622 6.606899 11.480718 7.760639 32 H 6.766102 7.943255 7.057137 8.899276 7.152629 33 H 5.721522 7.617197 7.213856 11.286189 8.078245 34 H 2.424905 4.172535 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514817 8.776122 8.661961 13.615661 9.866205 44 H 3.377437 5.133835 5.001944 9.873149 6.122241 45 H 2.553699 3.920525 3.531730 8.119378 4.475506 46 H 2.763881 4.792071 4.182824 8.565716 5.078429 47 H 2.689415 4.480472 4.393010 9.429880 5.578908 48 H 3.434330 5.703753 5.399354 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022839 7.913541 6.703400 27 C 8.694179 9.600963 9.353260 8.130382 7.046300 28 C 10.076947 10.983913 10.711871 9.467198 8.407667 29 C 10.839563 11.846178 11.700408 10.510416 9.369544 30 C 10.323219 11.429823 11.446944 10.351620 9.121682 31 C 8.969772 10.100251 10.178812 9.135867 7.874094 32 H 7.935237 8.383772 8.106393 7.335156 6.827064 33 H 9.098254 10.062472 10.118088 9.212552 8.154970 34 H 5.102221 5.996370 5.841029 4.723040 3.529150 35 H 6.800781 8.069994 8.397526 7.540876 6.166310 36 H 2.928330 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658446 7.383502 6.400739 42 H 11.916879 12.912456 12.737794 11.527237 10.408346 43 H 11.054545 12.213351 12.313457 11.264010 10.001440 44 H 7.089071 8.246177 8.555597 7.777346 6.541464 45 H 5.419159 6.518021 6.812562 6.091495 4.901696 46 H 6.433537 7.420457 7.299721 6.144569 4.914768 47 H 6.773997 7.930223 8.086158 7.123696 5.812321 48 H 7.826130 8.928373 8.927831 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602832 6.421568 7.185119 7.198485 33 H 3.146051 3.667048 4.075629 4.067776 3.593449 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335682 9.140626 10.510388 11.159359 10.518566 38 H 10.050189 10.625924 12.011072 12.843946 12.381484 39 H 8.135182 8.166957 9.449438 10.585148 10.568392 40 H 5.882134 6.108444 7.447381 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723182 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021868 4.968819 0.000000 35 H 2.829146 7.117636 4.768027 3.475604 0.000000 36 H 7.850473 8.748183 8.540561 5.215073 5.204980 37 H 9.141743 8.398337 9.278437 5.632268 6.814800 38 H 11.035871 9.143827 10.905564 7.021002 8.938997 39 H 9.430089 7.381594 9.485111 5.010788 8.078681 40 H 7.114305 6.455516 7.563523 2.741026 5.624198 41 H 3.368866 5.263985 4.229904 3.170420 4.520192 42 H 3.389600 7.965426 4.834763 6.929699 6.060202 43 H 2.135722 7.988075 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678464 3.641383 2.557892 45 H 4.104093 4.597998 3.787166 2.554564 3.024515 46 H 4.246284 7.404451 6.242962 2.640672 3.062152 47 H 4.424729 8.586368 6.822057 3.872559 2.512545 48 H 3.062969 7.870794 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305603 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958980 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802591 10.084133 7.318129 5.417744 42 H 11.087429 12.242499 13.915521 11.560475 9.477006 43 H 9.722765 11.166676 13.133770 11.533023 9.224032 44 H 6.024564 7.104029 9.055580 8.290704 6.096703 45 H 4.825731 5.525561 7.338756 6.660929 4.586993 46 H 5.803481 6.868651 8.445213 6.372346 4.036977 47 H 5.371167 6.958307 8.858500 7.543635 5.157178 48 H 6.700470 8.105880 9.917540 8.081713 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403497 47 H 4.891592 6.870748 5.982613 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694979959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000026 -0.000003 0.000007 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000490 0.000000144 2 9 0.000000287 0.000000998 0.000000598 3 9 -0.000000252 0.000000575 0.000000010 4 8 -0.000000074 0.000000049 -0.000000181 5 7 0.000000530 -0.000000095 0.000000347 6 7 0.000000631 -0.000000512 0.000000411 7 7 0.000000734 -0.000000393 0.000000565 8 7 -0.000000149 -0.000000052 -0.000000056 9 7 -0.000000392 -0.000001977 -0.000001004 10 6 0.000000719 -0.000000612 0.000000344 11 6 0.000000766 0.000000078 0.000000644 12 6 0.000000410 0.000000091 0.000000354 13 6 0.000000081 0.000000361 0.000000180 14 6 -0.000000098 0.000000550 0.000000083 15 6 -0.000000455 0.000000729 -0.000000107 16 6 -0.000000177 0.000000338 -0.000000030 17 6 -0.000000003 0.000000089 -0.000000114 18 6 -0.000000167 -0.000000207 -0.000000072 19 6 -0.000000610 -0.000001521 -0.000001099 20 6 -0.000000227 -0.000000522 -0.000000371 21 6 -0.000000114 -0.000000741 -0.000000404 22 6 -0.000000015 -0.000001156 -0.000000599 23 6 -0.000000292 -0.000001300 -0.000000654 24 6 -0.000000475 -0.000001097 -0.000000613 25 6 -0.000000333 -0.000000754 -0.000000505 26 6 0.000000038 0.000000556 0.000000267 27 6 -0.000000021 0.000000435 0.000000016 28 6 -0.000000122 0.000000683 0.000000142 29 6 0.000000037 0.000000995 0.000000380 30 6 0.000000192 0.000001094 0.000000485 31 6 0.000000089 0.000000943 0.000000410 32 1 0.000000776 -0.000000921 0.000000334 33 1 0.000000737 0.000000250 0.000000736 34 1 -0.000000165 -0.000000135 -0.000000048 35 1 -0.000000010 0.000000818 0.000000270 36 1 -0.000000023 0.000000024 -0.000000041 37 1 -0.000000001 -0.000000591 -0.000000219 38 1 -0.000000113 -0.000001231 -0.000000552 39 1 -0.000000572 -0.000001213 -0.000000873 40 1 -0.000000446 -0.000000581 -0.000000579 41 1 -0.000000196 0.000000203 -0.000000087 42 1 0.000000015 0.000001153 0.000000432 43 1 0.000000261 0.000001347 0.000000700 44 1 0.000000499 0.000000394 0.000000538 45 1 0.000000390 0.000000005 0.000000377 46 1 -0.000000573 0.000000516 -0.000000310 47 1 -0.000000584 0.000000899 -0.000000172 48 1 -0.000000469 0.000000948 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000571 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 0.000000045 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= 6.73D-11 DEPred=-7.53D-12 R=-8.93D+00 Trust test=-8.93D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00291 0.00325 0.00407 0.00713 Eigenvalues --- 0.00829 0.00962 0.01109 0.01410 0.01641 Eigenvalues --- 0.01808 0.01923 0.02053 0.02074 0.02080 Eigenvalues --- 0.02139 0.02152 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02257 0.02262 0.02276 0.02296 0.02426 Eigenvalues --- 0.02490 0.02503 0.03247 0.04645 0.04699 Eigenvalues --- 0.04960 0.05126 0.05494 0.05554 0.05597 Eigenvalues --- 0.05781 0.05999 0.06745 0.06885 0.07403 Eigenvalues --- 0.07444 0.08572 0.08595 0.09843 0.12764 Eigenvalues --- 0.15144 0.15589 0.15789 0.15869 0.15960 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16078 0.16166 0.16937 0.18482 Eigenvalues --- 0.19041 0.19406 0.20806 0.22011 0.22198 Eigenvalues --- 0.22442 0.22970 0.23246 0.23489 0.23958 Eigenvalues --- 0.24431 0.24662 0.24858 0.24939 0.25026 Eigenvalues --- 0.25104 0.25351 0.25808 0.26239 0.27334 Eigenvalues --- 0.27841 0.29575 0.29820 0.30282 0.31289 Eigenvalues --- 0.32702 0.33605 0.34452 0.34506 0.34523 Eigenvalues --- 0.34641 0.34691 0.34820 0.35340 0.35416 Eigenvalues --- 0.35424 0.35472 0.35492 0.35501 0.35664 Eigenvalues --- 0.35759 0.35967 0.36023 0.36551 0.36859 Eigenvalues --- 0.40266 0.40408 0.41082 0.42102 0.42460 Eigenvalues --- 0.42989 0.44614 0.45508 0.46031 0.46778 Eigenvalues --- 0.46828 0.46966 0.47573 0.47763 0.48097 Eigenvalues --- 0.48397 0.48843 0.49312 0.50999 0.51776 Eigenvalues --- 0.52558 0.54056 0.54371 0.56591 0.59604 Eigenvalues --- 0.63226 0.68249 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.32101037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83744090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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3.13985 D85 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.996458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976214 6.694760 2 9 0 -1.996082 10.814590 2.800343 3 9 0 2.385686 9.362142 -0.037211 4 8 0 1.081147 8.426674 4.478196 5 7 0 1.112106 11.203154 5.091039 6 7 0 2.121027 10.930785 5.943331 7 7 0 2.693644 12.620117 4.554223 8 7 0 -0.489477 7.380925 6.490346 9 7 0 3.765173 4.212900 11.971178 10 6 0 3.042568 11.805260 5.581957 11 6 0 1.470592 12.207291 4.271792 12 6 0 -0.110447 10.433796 5.115699 13 6 0 -0.055377 9.193663 4.183585 14 6 0 -1.352716 8.342368 4.378582 15 6 0 -1.365401 7.118354 3.455838 16 6 0 -1.475686 7.893878 5.808068 17 6 0 -2.183915 7.277334 8.050171 18 6 0 -0.864557 7.032005 7.769077 19 6 0 2.980333 4.693047 11.260707 20 6 0 0.123025 6.437688 8.679481 21 6 0 -0.115266 6.361012 10.059327 22 6 0 0.815522 5.787453 10.908890 23 6 0 2.015226 5.282798 10.387686 24 6 0 2.268775 5.360748 9.012033 25 6 0 1.328230 5.933666 8.171145 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184639 9.290391 1.977407 28 6 0 1.298777 9.721239 0.664973 29 6 0 0.334492 10.506843 0.054051 30 6 0 -0.784002 10.869557 0.796808 31 6 0 -0.896210 10.438667 2.108271 32 1 0 3.999150 11.859993 6.084375 33 1 0 0.817710 12.603265 3.506371 34 1 0 0.899808 7.981501 5.328985 35 1 0 -2.211588 8.976501 4.141965 36 1 0 -2.733923 7.069899 8.956927 37 1 0 -1.029136 6.767890 10.479562 38 1 0 0.623860 5.735075 11.975157 39 1 0 3.197243 4.970116 8.609478 40 1 0 1.519156 5.987796 7.105228 41 1 0 1.957982 8.676796 2.422373 42 1 0 0.457848 10.824872 -0.975033 43 1 0 -1.571147 11.482243 0.371401 44 1 0 -0.941243 11.084625 4.838260 45 1 0 -0.252086 10.109402 6.148108 46 1 0 -0.484083 6.498929 3.637842 47 1 0 -2.259480 6.515998 3.635494 48 1 0 -1.365067 7.426614 2.407471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440877 3.880607 5.595559 2.843480 0.000000 6 N 5.929242 5.180972 6.188503 3.081971 1.348521 7 N 7.626364 5.322551 5.638307 4.493427 2.190254 8 N 2.553723 5.260802 7.402756 2.758478 4.374079 9 N 9.342940 12.683792 13.138458 9.005813 10.160646 10 C 7.209981 5.840103 6.162415 4.059594 2.080916 11 C 6.591064 4.015297 5.244023 3.806223 1.344607 12 C 4.083908 3.010232 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712601 3.806519 5.595233 2.956774 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261703 17 C 1.713114 6.333100 9.520159 4.973994 5.918808 18 C 2.540691 6.346386 8.771075 4.069492 5.336439 19 C 8.183346 11.567876 12.239159 7.971784 9.161691 20 C 3.979761 7.629688 9.468515 4.746036 6.046889 21 C 4.695409 8.721506 10.825970 6.070205 7.045330 22 C 6.069393 9.946143 11.621572 6.956283 7.953941 23 C 6.759369 10.210734 11.200749 6.758590 7.995044 24 C 6.292595 9.301532 9.895132 5.600540 7.130624 25 C 4.977807 7.982480 8.958224 4.462512 6.107477 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144005 30 C 6.921813 2.342287 3.607605 4.795734 4.706053 31 C 5.601522 1.352775 4.066060 3.684372 3.676232 32 H 7.996725 6.915240 6.805611 4.783538 3.123007 33 H 6.773472 3.408117 5.051772 4.296248 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237398 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243662 10.599967 6.037767 6.842575 37 H 4.419287 8.733909 11.357538 6.574288 7.300183 38 H 6.766169 10.809384 12.671094 7.978612 8.805076 39 H 7.118206 9.740357 9.732099 5.787327 7.455064 40 H 4.921864 7.361173 7.946793 3.611271 5.605587 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112968 43 H 7.363309 2.554621 4.507585 5.765148 5.436242 44 H 4.147537 2.310566 6.148628 3.359227 2.072242 45 H 3.493720 3.840097 6.765679 2.719870 2.043211 46 H 4.204664 4.648921 5.471707 2.621514 5.175841 47 H 3.462410 4.386883 6.570150 3.939621 5.954464 48 H 4.608778 3.468560 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428839 0.000000 9 N 9.174319 11.262357 7.627446 0.000000 10 C 1.320809 1.357195 5.733695 9.949283 0.000000 11 C 2.201495 1.321381 5.661949 11.333840 2.085490 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294091 4.408523 2.965740 10.002560 4.286390 14 C 4.605999 5.890926 2.475703 10.044541 5.723482 15 C 5.733885 6.924716 3.169295 10.357387 6.776257 16 C 4.709294 6.425945 1.304314 8.888201 5.980356 17 C 6.026525 8.034772 2.305407 7.756075 7.342365 18 C 5.239041 7.363632 1.377528 6.858528 6.544699 19 C 8.241497 10.387375 6.482331 1.162447 9.101409 20 C 5.627295 7.864366 2.461130 5.389823 6.850490 21 C 6.544101 8.796166 3.730667 4.829841 7.723898 22 C 7.267392 9.518111 4.875008 3.508291 8.339661 23 C 7.187715 9.398181 5.085758 2.591224 8.166577 24 C 6.361138 8.529421 4.248291 3.509031 7.341384 25 C 5.528371 7.723672 2.867699 4.831146 6.642173 26 C 4.020007 4.364047 4.422004 11.336533 4.649138 27 C 4.392752 4.472600 5.178354 11.502849 4.771713 28 C 5.477240 5.047317 6.527626 12.816207 5.617889 29 C 6.168878 5.503006 7.202513 13.906876 6.291050 30 C 5.910130 5.410790 6.683837 13.779427 6.198050 31 C 4.904446 4.860911 5.358900 12.560477 5.426605 32 H 2.100158 2.150233 6.354104 9.653353 1.081882 33 H 3.230262 2.148815 6.155134 12.277569 3.145609 34 H 3.250704 5.033375 1.907764 8.156677 4.390507 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896285 8.924528 3.349372 7.712743 8.196458 37 H 6.915968 9.122351 4.071963 5.633675 8.120370 38 H 8.100607 10.332380 5.833651 3.490684 9.141680 39 H 6.617866 8.673017 4.888212 3.492412 7.477232 40 H 5.113256 7.202411 2.520613 5.645557 6.203549 41 H 4.183802 4.542660 4.921153 10.694484 4.576743 42 H 7.116259 6.228511 8.275874 14.908419 7.115901 43 H 6.706912 6.081052 7.445288 14.692668 6.967108 44 H 3.259194 3.956110 4.080549 10.965832 4.116205 45 H 2.519577 4.185867 2.760086 9.209519 3.748493 46 H 5.634112 6.957488 2.985754 9.629465 6.661380 47 H 6.633649 7.914402 3.468601 10.539655 7.738005 48 H 6.077365 6.932109 4.175957 11.318648 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379100 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882679 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206667 4.782640 4.811806 3.912257 4.669383 18 C 6.668397 4.379644 4.264188 3.667534 4.343079 19 C 10.372470 8.959366 8.919459 8.913838 9.256539 20 C 7.384577 5.359471 5.276391 4.929842 5.474045 21 C 8.377917 6.405236 6.523177 6.142305 6.763318 22 C 9.257133 7.483781 7.588838 7.339875 7.878814 23 C 9.254696 7.671057 7.620573 7.537462 7.927700 24 C 8.365533 6.824803 6.588386 6.593491 6.867877 25 C 7.388071 5.626430 5.333159 5.231907 5.558170 26 C 3.299406 2.514435 1.523585 2.534723 2.994948 27 C 3.722134 3.582388 2.532631 3.619746 3.661449 28 C 4.383962 4.722564 3.806927 4.766822 4.654221 29 C 4.687386 5.081692 4.350804 5.121835 5.093491 30 C 4.352957 4.392765 3.848346 4.420319 4.634650 31 C 3.662049 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584171 4.860734 5.903623 34 H 4.393263 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125345 5.740510 5.871097 4.948551 5.668967 37 H 8.623928 6.561545 6.817031 6.309171 7.040497 38 H 10.096949 8.346817 8.551713 8.271202 8.857168 39 H 8.612407 7.280048 6.928666 7.069278 7.210593 40 H 6.834679 5.136219 4.614405 4.607196 4.787158 41 H 4.015258 3.823539 2.724450 3.859963 3.813353 42 H 5.519592 6.129675 5.434664 6.172695 6.057650 43 H 4.999092 5.073584 4.697649 5.095491 5.347860 44 H 2.719965 1.091225 2.188401 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066963 4.219815 2.782663 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862723 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735160 6.607235 5.696085 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715933 1.402368 22 C 5.975370 4.403254 3.772267 2.451103 2.423349 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282113 6.756335 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214322 7.959009 12.720561 9.088492 31 C 4.527719 6.852618 6.606896 11.480715 7.760636 32 H 6.766110 7.943262 7.057148 8.899298 7.152643 33 H 5.721520 7.617178 7.213849 11.286195 8.078241 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796964 5.699564 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825983 2.737698 2.728291 4.581594 2.162591 38 H 6.863054 5.066328 4.646345 2.673804 3.406755 39 H 6.183247 5.881576 4.632049 2.674478 3.407269 40 H 3.779531 4.033430 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776118 8.661957 13.615658 9.866202 44 H 3.377429 5.133816 5.001930 9.873138 6.122227 45 H 2.553698 3.920512 3.531719 8.119366 4.475493 46 H 2.763881 4.792076 4.182826 8.565715 5.078430 47 H 2.689416 4.480481 4.393015 9.429882 5.578913 48 H 3.434331 5.703758 5.399356 10.233996 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030426 9.070767 9.022838 7.913557 6.703418 27 C 8.694162 9.600949 9.353261 8.130401 7.046320 28 C 10.076930 10.983899 10.711872 9.467217 8.407687 29 C 10.839546 11.846163 11.700408 10.510433 9.369562 30 C 10.323199 11.429805 11.446943 10.351635 9.121699 31 C 8.969751 10.100233 10.178810 9.135881 7.874110 32 H 7.935203 8.383744 8.106413 7.335228 6.827135 33 H 9.098208 10.062434 10.118091 9.212597 8.155016 34 H 5.102204 5.996356 5.841028 4.723056 3.529171 35 H 6.800773 8.069987 8.397525 7.540881 6.166315 36 H 2.928339 4.248928 5.272117 5.286892 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245258 9.037394 8.658448 7.383522 6.400761 42 H 11.916862 12.912441 12.737794 11.527255 10.408364 43 H 11.054524 12.213333 12.313455 11.264024 10.001455 44 H 7.089026 8.246139 8.555585 7.777363 6.541484 45 H 5.419113 6.517981 6.812550 6.091513 4.901719 46 H 6.433546 7.420465 7.299721 6.144560 4.914757 47 H 6.774017 7.930240 8.086161 7.123684 5.812306 48 H 7.826136 8.928378 8.927830 7.816191 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618994 5.602813 6.421542 7.185092 7.198463 33 H 3.146073 3.667084 4.075665 4.067801 3.593460 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335647 9.140594 10.510357 11.159325 10.518530 38 H 10.050163 10.625900 12.011048 12.843920 12.381456 39 H 8.135212 8.166990 9.449471 10.585180 10.568421 40 H 5.882172 6.108485 7.447419 8.458387 8.302547 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651566 4.732844 5.438474 5.221476 47 H 4.004154 4.723184 5.635490 5.956700 5.402652 48 H 2.662884 3.187416 3.923985 4.232599 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464837 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021876 4.968839 0.000000 35 H 2.829145 7.117636 4.768023 3.475605 0.000000 36 H 7.850469 8.748190 8.540538 5.215072 5.204980 37 H 9.141706 8.398264 9.278352 5.632239 6.814784 38 H 11.035843 9.143769 10.905500 7.020981 8.938988 39 H 9.430117 7.381707 9.485190 5.010816 8.078691 40 H 7.114339 6.455633 7.563611 2.741074 5.624210 41 H 3.368866 5.263969 4.229944 3.170420 4.520192 42 H 3.389600 7.965396 4.834787 6.929699 6.060201 43 H 2.135722 7.988052 4.097727 6.552745 4.572315 44 H 2.805732 5.153783 2.678452 3.641382 2.557888 45 H 4.104095 4.598003 3.787160 2.554562 3.024521 46 H 4.246289 7.404451 6.242985 2.640670 3.062152 47 H 4.424731 8.586370 6.822066 3.872559 2.512544 48 H 3.062974 7.870787 5.724491 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305629 0.000000 38 H 4.708097 2.456808 0.000000 39 H 6.301471 4.958980 4.305259 0.000000 40 H 4.763236 4.299822 4.957986 2.472735 0.000000 41 H 8.203444 8.802562 10.084111 7.318164 5.417788 42 H 11.087428 12.242466 13.915495 11.560506 9.477040 43 H 9.722761 11.166639 13.133741 11.533051 9.224064 44 H 6.024545 7.103958 9.055525 8.290740 6.096751 45 H 4.825719 5.525487 7.338700 6.660966 4.587048 46 H 5.803486 6.868665 8.445225 6.372330 4.036953 47 H 5.371178 6.958337 8.858525 7.543613 5.157145 48 H 6.700476 8.105888 9.917547 8.081704 5.697180 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490580 6.393718 6.056795 4.762206 4.403496 47 H 4.891594 6.870751 5.982616 4.904768 4.822387 48 H 3.550468 5.129572 4.542706 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694509854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000040 0.000006 -0.000012 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2194. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000000448 0.000000209 2 9 0.000000365 0.000000967 0.000000568 3 9 -0.000000181 0.000000548 -0.000000039 4 8 -0.000000039 -0.000000004 -0.000000113 5 7 0.000000554 -0.000000066 0.000000515 6 7 0.000000477 -0.000000394 0.000000325 7 7 0.000000958 -0.000000298 0.000000532 8 7 -0.000000140 0.000000016 -0.000000273 9 7 -0.000000478 -0.000001936 -0.000001085 10 6 0.000000689 -0.000000675 0.000000396 11 6 0.000000601 -0.000000175 0.000000594 12 6 0.000000478 0.000000165 0.000000331 13 6 0.000000029 0.000000439 0.000000105 14 6 -0.000000159 0.000000414 0.000000087 15 6 -0.000000472 0.000000800 -0.000000124 16 6 -0.000000212 0.000000406 0.000000087 17 6 -0.000000145 0.000000139 -0.000000062 18 6 -0.000000128 -0.000000186 -0.000000157 19 6 -0.000000287 -0.000001686 -0.000000800 20 6 -0.000000192 -0.000000548 -0.000000448 21 6 -0.000000141 -0.000000749 -0.000000328 22 6 -0.000000256 -0.000001099 -0.000000519 23 6 -0.000000331 -0.000001289 -0.000000727 24 6 -0.000000401 -0.000001045 -0.000000769 25 6 -0.000000379 -0.000000674 -0.000000591 26 6 0.000000064 0.000000527 0.000000171 27 6 -0.000000143 0.000000457 0.000000133 28 6 -0.000000161 0.000000691 0.000000180 29 6 0.000000063 0.000000981 0.000000332 30 6 0.000000118 0.000001102 0.000000594 31 6 0.000000126 0.000000886 0.000000474 32 1 0.000000783 -0.000000905 0.000000345 33 1 0.000000753 0.000000291 0.000000709 34 1 -0.000000135 -0.000000138 -0.000000056 35 1 0.000000026 0.000000801 0.000000284 36 1 -0.000000096 0.000000010 -0.000000025 37 1 -0.000000017 -0.000000664 -0.000000217 38 1 -0.000000132 -0.000001283 -0.000000536 39 1 -0.000000523 -0.000001189 -0.000000877 40 1 -0.000000407 -0.000000554 -0.000000542 41 1 -0.000000216 0.000000215 -0.000000092 42 1 0.000000012 0.000001165 0.000000398 43 1 0.000000257 0.000001360 0.000000669 44 1 0.000000531 0.000000392 0.000000618 45 1 0.000000413 0.000000011 0.000000304 46 1 -0.000000573 0.000000520 -0.000000314 47 1 -0.000000565 0.000000893 -0.000000188 48 1 -0.000000468 0.000000916 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000043 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= -3.77D-11 DEPred=-2.00D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00180 0.00303 0.00325 0.00410 0.00718 Eigenvalues --- 0.00827 0.00959 0.01099 0.01413 0.01640 Eigenvalues --- 0.01808 0.01923 0.02052 0.02075 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02257 0.02262 0.02276 0.02296 0.02423 Eigenvalues --- 0.02490 0.02502 0.03243 0.04645 0.04700 Eigenvalues --- 0.04919 0.05121 0.05494 0.05556 0.05597 Eigenvalues --- 0.05731 0.05990 0.06746 0.06877 0.07388 Eigenvalues --- 0.07450 0.08560 0.08593 0.09835 0.12772 Eigenvalues --- 0.15172 0.15589 0.15768 0.15872 0.15959 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16077 0.16172 0.16954 0.18436 Eigenvalues --- 0.19024 0.19403 0.20810 0.22009 0.22121 Eigenvalues --- 0.22398 0.22970 0.23252 0.23483 0.23965 Eigenvalues --- 0.24410 0.24661 0.24863 0.24939 0.25030 Eigenvalues --- 0.25105 0.25351 0.25809 0.26217 0.27376 Eigenvalues --- 0.27852 0.29575 0.29831 0.30307 0.31294 Eigenvalues --- 0.32718 0.33617 0.34447 0.34503 0.34522 Eigenvalues --- 0.34627 0.34691 0.34820 0.35340 0.35416 Eigenvalues --- 0.35423 0.35472 0.35490 0.35501 0.35663 Eigenvalues --- 0.35755 0.35967 0.36018 0.36557 0.36856 Eigenvalues --- 0.40261 0.40396 0.41097 0.42109 0.42457 Eigenvalues --- 0.43008 0.44591 0.45513 0.45974 0.46759 Eigenvalues --- 0.46844 0.46972 0.47582 0.47766 0.48097 Eigenvalues --- 0.48394 0.48895 0.49249 0.50954 0.51746 Eigenvalues --- 0.52531 0.54045 0.54364 0.56612 0.59618 Eigenvalues --- 0.63281 0.68230 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.12659699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80010307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11096 D10 -0.00344 0.00000 0.00000 -0.00000 -0.00000 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-3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.951141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976220 6.694766 2 9 0 -1.996083 10.814595 2.800341 3 9 0 2.385674 9.362124 -0.037217 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112115 11.203154 5.091037 6 7 0 2.121022 10.930790 5.943347 7 7 0 2.693674 12.620089 4.554213 8 7 0 -0.489478 7.380935 6.490351 9 7 0 3.765180 4.212905 11.971175 10 6 0 3.042577 11.805248 5.581967 11 6 0 1.470621 12.207271 4.271774 12 6 0 -0.110445 10.433805 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365411 7.118362 3.455845 16 6 0 -1.475688 7.893889 5.808074 17 6 0 -2.183917 7.277336 8.050174 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980339 4.693052 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115290 6.360960 10.059322 22 6 0 0.815500 5.787401 10.908883 23 6 0 2.015229 5.282801 10.387686 24 6 0 2.268802 5.360805 9.012040 25 6 0 1.328254 5.933722 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290384 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506832 0.054045 30 6 0 -0.784007 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999153 11.859981 6.084397 33 1 0 0.817753 12.603236 3.506338 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733927 7.069901 8.956929 37 1 0 -1.029182 6.767792 10.479554 38 1 0 0.623818 5.734980 11.975144 39 1 0 3.197289 4.970216 8.609489 40 1 0 1.519199 5.987893 7.105242 41 1 0 1.957973 8.676789 2.422371 42 1 0 0.457838 10.824857 -0.975040 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941236 11.084640 4.838253 45 1 0 -0.252088 10.109416 6.148105 46 1 0 -0.484092 6.498937 3.637846 47 1 0 -2.259490 6.516008 3.635505 48 1 0 -1.365080 7.426621 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440882 3.880613 5.595564 2.843474 0.000000 6 N 5.929237 5.180979 6.188529 3.081977 1.348521 7 N 7.626371 5.322565 5.638300 4.493408 2.190254 8 N 2.553722 5.260804 7.402754 2.758477 4.374076 9 N 9.342942 12.683795 13.138454 9.005812 10.160641 10 C 7.209980 5.840114 6.162435 4.059588 2.080916 11 C 6.591076 4.015308 5.244005 3.806202 1.344607 12 C 4.083917 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333105 9.520158 4.973995 5.918814 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567879 12.239155 7.971784 9.161687 20 C 3.979761 7.629692 9.468513 4.746037 6.046890 21 C 4.695408 8.721528 10.825983 6.070223 7.045369 22 C 6.069392 9.946161 11.621583 6.956298 7.953974 23 C 6.759371 10.210738 11.200746 6.758590 7.995041 24 C 6.292598 9.301520 9.895113 5.600522 7.130584 25 C 4.977810 7.982466 8.958204 4.462491 6.107434 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144012 30 C 6.921816 2.342287 3.607605 4.795734 4.706060 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996719 6.915252 6.805641 4.783536 3.123007 33 H 6.773493 3.408129 5.051729 4.296221 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237391 35 H 2.843254 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243668 10.599966 6.037769 6.842583 37 H 4.419285 8.733947 11.357565 6.574319 7.300254 38 H 6.766167 10.809412 12.671114 7.978635 8.805129 39 H 7.118210 9.740332 9.732065 5.787295 7.454997 40 H 4.921869 7.361144 7.946756 3.611224 5.605506 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363313 2.554622 4.507585 5.765148 5.436250 44 H 4.147553 2.310565 6.148626 3.359228 2.072243 45 H 3.493726 3.840093 6.765681 2.719871 2.043209 46 H 4.204660 4.648918 5.471699 2.621516 5.175838 47 H 3.462402 4.386882 6.570146 3.939623 5.954463 48 H 4.608774 3.468555 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428828 0.000000 9 N 9.174309 11.262335 7.627447 0.000000 10 C 1.320809 1.357195 5.733683 9.949261 0.000000 11 C 2.201494 1.321381 5.661942 11.333827 2.085491 12 C 2.431346 3.599747 3.369475 10.035819 3.469843 13 C 3.294097 4.408516 2.965741 10.002561 4.286391 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924708 3.169295 10.357388 6.776256 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026520 8.034777 2.305407 7.756077 7.342361 18 C 5.239035 7.363629 1.377528 6.858529 6.544691 19 C 8.241487 10.387355 6.482332 1.162447 9.101389 20 C 5.627288 7.864359 2.461130 5.389824 6.850479 21 C 6.544134 8.796204 3.730672 4.829841 7.723931 22 C 7.267420 9.518141 4.875012 3.508292 8.339688 23 C 7.187706 9.398164 5.085758 2.591224 8.166559 24 C 6.361089 8.529358 4.248287 3.509031 7.341320 25 C 5.528318 7.723609 2.867694 4.831147 6.642109 26 C 4.020022 4.364046 4.422004 11.336533 4.649149 27 C 4.392774 4.472593 5.178353 11.502847 4.771726 28 C 5.477264 5.047315 6.527624 12.816205 5.617908 29 C 6.168900 5.503012 7.202512 13.906875 6.291071 30 C 5.910148 5.410801 6.683837 13.779427 6.198069 31 C 4.904459 4.860920 5.358900 12.560478 5.426619 32 H 2.100158 2.150233 6.354090 9.653324 1.081882 33 H 3.230262 2.148815 6.155130 12.277558 3.145609 34 H 3.250704 5.033356 1.907763 8.156678 4.390496 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896279 8.924536 3.349373 7.712748 8.196455 37 H 6.916033 9.122429 4.071973 5.633673 8.120440 38 H 8.100657 10.332437 5.833657 3.490685 9.141732 39 H 6.617787 8.672915 4.888206 3.492413 7.477131 40 H 5.113162 7.202303 2.520604 5.645557 6.203440 41 H 4.183823 4.542645 4.921151 10.694481 4.576753 42 H 7.116282 6.228520 8.275873 14.908417 7.115924 43 H 6.706928 6.081069 7.445289 14.692669 6.967128 44 H 3.259190 3.956116 4.080557 10.965840 4.116205 45 H 2.519570 4.185867 2.760090 9.209529 3.748490 46 H 5.634117 6.957473 2.985755 9.629466 6.661377 47 H 6.633650 7.914396 3.468600 10.539654 7.738003 48 H 6.077374 6.932104 4.175958 11.318650 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206678 4.782651 4.811810 3.912256 4.669378 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372458 8.959372 8.919460 8.913839 9.256539 20 C 7.384576 5.359479 5.276394 4.929843 5.474043 21 C 8.377958 6.405274 6.523198 6.142311 6.763311 22 C 9.257166 7.483814 7.588855 7.339880 7.878807 23 C 9.254688 7.671064 7.620576 7.537463 7.927700 24 C 8.365483 6.824782 6.588372 6.593487 6.867883 25 C 7.388020 5.626405 5.333141 5.231902 5.558178 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393245 2.660800 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125360 5.740522 5.871101 4.948550 5.668961 37 H 8.624006 6.561609 6.817067 6.309183 7.040486 38 H 10.097007 8.346865 8.551739 8.271209 8.857158 39 H 8.612323 7.280007 6.928638 7.069270 7.210604 40 H 6.834586 5.136164 4.614366 4.607186 4.787174 41 H 4.015234 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347857 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066947 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282114 6.756337 27 C 4.868422 7.230354 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214325 7.959011 12.720562 9.088494 31 C 4.527720 6.852622 6.606899 11.480717 7.760638 32 H 6.766101 7.943253 7.057135 8.899271 7.152627 33 H 5.721522 7.617196 7.213856 11.286187 8.078244 34 H 2.424905 4.172535 3.157305 7.094212 3.769957 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748413 6.894349 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514817 8.776122 8.661960 13.615660 9.866205 44 H 3.377437 5.133834 5.001944 9.873147 6.122240 45 H 2.553699 3.920524 3.531729 8.119376 4.475505 46 H 2.763881 4.792071 4.182825 8.565716 5.078429 47 H 2.689415 4.480472 4.393010 9.429881 5.578908 48 H 3.434330 5.703753 5.399354 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022839 7.913541 6.703400 27 C 8.694178 9.600962 9.353259 8.130383 7.046300 28 C 10.076946 10.983912 10.711871 9.467199 8.407668 29 C 10.839562 11.846177 11.700407 10.510416 9.369544 30 C 10.323218 11.429822 11.446944 10.351620 9.121683 31 C 8.969771 10.100250 10.178811 9.135867 7.874094 32 H 7.935232 8.383767 8.106389 7.335155 6.827064 33 H 9.098252 10.062469 10.118086 9.212551 8.154970 34 H 5.102220 5.996369 5.841029 4.723040 3.529150 35 H 6.800781 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658445 7.383502 6.400740 42 H 11.916878 12.912455 12.737793 11.527238 10.408346 43 H 11.054544 12.213350 12.313457 11.264010 10.001440 44 H 7.089069 8.246175 8.555596 7.777347 6.541465 45 H 5.419156 6.518019 6.812561 6.091495 4.901696 46 H 6.433537 7.420458 7.299721 6.144569 4.914767 47 H 6.773998 7.930224 8.086159 7.123696 5.812320 48 H 7.826131 8.928374 8.927831 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185120 7.198486 33 H 3.146050 3.667046 4.075627 4.067774 3.593449 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306589 9.594205 10.024419 9.210167 37 H 8.335681 9.140624 10.510387 11.159357 10.518565 38 H 10.050188 10.625923 12.011070 12.843944 12.381482 39 H 8.135183 8.166958 9.449439 10.585149 10.568393 40 H 5.882135 6.108446 7.447382 8.458353 8.302514 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187414 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021867 4.968818 0.000000 35 H 2.829146 7.117636 4.768028 3.475604 0.000000 36 H 7.850473 8.748181 8.540561 5.215073 5.204980 37 H 9.141741 8.398330 9.278433 5.632267 6.814799 38 H 11.035869 9.143819 10.905560 7.021001 8.938997 39 H 9.430089 7.381594 9.485111 5.010789 8.078682 40 H 7.114306 6.455518 7.563525 2.741027 5.624199 41 H 3.368866 5.263987 4.229902 3.170420 4.520191 42 H 3.389600 7.965427 4.834762 6.929699 6.060202 43 H 2.135722 7.988076 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024515 46 H 4.246284 7.404451 6.242962 2.640672 3.062152 47 H 4.424729 8.586368 6.822057 3.872559 2.512545 48 H 3.062970 7.870794 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318130 5.417746 42 H 11.087428 12.242497 13.915519 11.560476 9.477007 43 H 9.722765 11.166674 13.133768 11.533024 9.224033 44 H 6.024563 7.104026 9.055577 8.290705 6.096705 45 H 4.825730 5.525557 7.338753 6.660930 4.586995 46 H 5.803482 6.868651 8.445214 6.372345 4.036976 47 H 5.371168 6.958309 8.858501 7.543634 5.157176 48 H 6.700471 8.105881 9.917540 8.081712 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393711 6.056789 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550468 5.129568 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695740828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000038 -0.000006 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3124 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000496 0.000000115 2 9 0.000000287 0.000000999 0.000000590 3 9 -0.000000249 0.000000577 -0.000000001 4 8 -0.000000101 0.000000052 -0.000000206 5 7 0.000000589 -0.000000048 0.000000308 6 7 0.000000618 -0.000000474 0.000000407 7 7 0.000000688 -0.000000336 0.000000454 8 7 -0.000000257 -0.000000009 -0.000000078 9 7 -0.000000461 -0.000001935 -0.000001068 10 6 0.000000711 -0.000000731 0.000000448 11 6 0.000000720 0.000000044 0.000000693 12 6 0.000000434 0.000000053 0.000000358 13 6 0.000000108 0.000000392 0.000000168 14 6 -0.000000110 0.000000554 0.000000103 15 6 -0.000000442 0.000000719 -0.000000110 16 6 -0.000000065 0.000000311 -0.000000018 17 6 0.000000002 0.000000093 -0.000000090 18 6 -0.000000122 -0.000000228 -0.000000101 19 6 -0.000000378 -0.000001668 -0.000000888 20 6 -0.000000232 -0.000000521 -0.000000346 21 6 -0.000000103 -0.000000743 -0.000000452 22 6 -0.000000090 -0.000001122 -0.000000585 23 6 -0.000000414 -0.000001227 -0.000000734 24 6 -0.000000485 -0.000001072 -0.000000732 25 6 -0.000000345 -0.000000753 -0.000000487 26 6 0.000000052 0.000000552 0.000000262 27 6 -0.000000055 0.000000445 0.000000042 28 6 -0.000000109 0.000000658 0.000000173 29 6 0.000000032 0.000001010 0.000000352 30 6 0.000000174 0.000001099 0.000000494 31 6 0.000000118 0.000000924 0.000000435 32 1 0.000000794 -0.000000901 0.000000334 33 1 0.000000762 0.000000244 0.000000744 34 1 -0.000000162 -0.000000133 -0.000000038 35 1 -0.000000013 0.000000812 0.000000271 36 1 -0.000000022 0.000000015 -0.000000018 37 1 -0.000000008 -0.000000601 -0.000000218 38 1 -0.000000104 -0.000001258 -0.000000532 39 1 -0.000000543 -0.000001211 -0.000000854 40 1 -0.000000443 -0.000000567 -0.000000571 41 1 -0.000000195 0.000000210 -0.000000096 42 1 0.000000017 0.000001151 0.000000427 43 1 0.000000258 0.000001348 0.000000697 44 1 0.000000499 0.000000401 0.000000528 45 1 0.000000386 0.000000021 0.000000375 46 1 -0.000000584 0.000000521 -0.000000315 47 1 -0.000000591 0.000000892 -0.000000174 48 1 -0.000000470 0.000000945 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000033 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= 1.64D-11 DEPred=-1.95D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 1 Eigenvalues --- 0.00183 0.00295 0.00325 0.00406 0.00713 Eigenvalues --- 0.00827 0.00961 0.01104 0.01411 0.01641 Eigenvalues --- 0.01808 0.01923 0.02053 0.02071 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02193 Eigenvalues --- 0.02202 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02257 0.02262 0.02277 0.02296 0.02424 Eigenvalues --- 0.02490 0.02503 0.03251 0.04646 0.04700 Eigenvalues --- 0.04949 0.05122 0.05494 0.05555 0.05596 Eigenvalues --- 0.05768 0.05996 0.06743 0.06884 0.07392 Eigenvalues --- 0.07444 0.08569 0.08596 0.09841 0.12770 Eigenvalues --- 0.15164 0.15594 0.15775 0.15876 0.15960 Eigenvalues --- 0.15989 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16078 0.16173 0.16939 0.18488 Eigenvalues --- 0.19049 0.19413 0.20803 0.22011 0.22182 Eigenvalues --- 0.22426 0.22972 0.23254 0.23489 0.23961 Eigenvalues --- 0.24448 0.24660 0.24864 0.24937 0.25031 Eigenvalues --- 0.25113 0.25355 0.25812 0.26223 0.27354 Eigenvalues --- 0.27845 0.29575 0.29825 0.30287 0.31293 Eigenvalues --- 0.32706 0.33609 0.34460 0.34504 0.34544 Eigenvalues --- 0.34685 0.34696 0.34843 0.35340 0.35416 Eigenvalues --- 0.35424 0.35471 0.35491 0.35501 0.35664 Eigenvalues --- 0.35763 0.35967 0.36017 0.36625 0.36860 Eigenvalues --- 0.40294 0.40378 0.41099 0.42110 0.42458 Eigenvalues --- 0.43000 0.44595 0.45510 0.46022 0.46769 Eigenvalues --- 0.46825 0.46968 0.47582 0.47779 0.48095 Eigenvalues --- 0.48364 0.48873 0.49303 0.51016 0.51690 Eigenvalues --- 0.52550 0.54042 0.54366 0.56585 0.59634 Eigenvalues --- 0.63250 0.68450 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.88703635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83013988D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.132084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976217 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385682 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112109 11.203155 5.091038 6 7 0 2.121026 10.930787 5.943336 7 7 0 2.693654 12.620108 4.554218 8 7 0 -0.489477 7.380928 6.490348 9 7 0 3.765175 4.212901 11.971177 10 6 0 3.042571 11.805256 5.581959 11 6 0 1.470601 12.207284 4.271785 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342372 4.378584 15 6 0 -1.365404 7.118357 3.455840 16 6 0 -1.475687 7.893882 5.808070 17 6 0 -2.183916 7.277336 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980335 4.693048 11.260707 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115275 6.360993 10.059325 22 6 0 0.815514 5.787434 10.908887 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268785 5.360768 9.012036 25 6 0 1.328238 5.933686 8.171148 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298773 9.721235 0.664971 29 6 0 0.334489 10.506839 0.054049 30 6 0 -0.784004 10.869555 0.796807 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999151 11.859989 6.084381 33 1 0 0.817724 12.603255 3.506360 34 1 0 0.899807 7.981503 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733924 7.069901 8.956928 37 1 0 -1.029153 6.767855 10.479559 38 1 0 0.623845 5.735040 11.975152 39 1 0 3.197259 4.970151 8.609482 40 1 0 1.519171 5.987830 7.105233 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457844 10.824867 -0.975035 43 1 0 -1.571149 11.482241 0.371399 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252086 10.109407 6.148107 46 1 0 -0.484085 6.498932 3.637844 47 1 0 -2.259483 6.516001 3.635498 48 1 0 -1.365071 7.426616 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880609 5.595561 2.843478 0.000000 6 N 5.929241 5.180974 6.188512 3.081973 1.348521 7 N 7.626366 5.322556 5.638304 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683793 13.138457 9.005813 10.160645 10 C 7.209981 5.840106 6.162421 4.059592 2.080916 11 C 6.591068 4.015301 5.244017 3.806216 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567878 12.239158 7.971784 9.161690 20 C 3.979761 7.629690 9.468515 4.746036 6.046890 21 C 4.695408 8.721514 10.825975 6.070211 7.045344 22 C 6.069393 9.946149 11.621576 6.956288 7.953953 23 C 6.759370 10.210736 11.200748 6.758590 7.995043 24 C 6.292596 9.301528 9.895126 5.600534 7.130610 25 C 4.977808 7.982475 8.958217 4.462505 6.107462 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996724 6.915244 6.805620 4.783537 3.123007 33 H 6.773479 3.408121 5.051758 4.296239 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842578 37 H 4.419286 8.733922 11.357548 6.574299 7.300209 38 H 6.766169 10.809394 12.671102 7.978620 8.805096 39 H 7.118208 9.740348 9.732088 5.787316 7.455041 40 H 4.921866 7.361163 7.946780 3.611254 5.605559 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363310 2.554621 4.507585 5.765148 5.436245 44 H 4.147542 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840096 6.765680 2.719870 2.043210 46 H 4.204663 4.648920 5.471704 2.621514 5.175840 47 H 3.462407 4.386883 6.570149 3.939622 5.954464 48 H 4.608777 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174317 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949277 0.000000 11 C 2.201495 1.321381 5.661947 11.333837 2.085491 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169295 10.357387 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026524 8.034774 2.305407 7.756076 7.342364 18 C 5.239039 7.363631 1.377528 6.858528 6.544697 19 C 8.241495 10.387370 6.482331 1.162447 9.101404 20 C 5.627293 7.864364 2.461130 5.389823 6.850487 21 C 6.544114 8.796181 3.730669 4.829841 7.723911 22 C 7.267403 9.518123 4.875009 3.508292 8.339672 23 C 7.187713 9.398176 5.085758 2.591224 8.166572 24 C 6.361122 8.529400 4.248290 3.509031 7.341362 25 C 5.528353 7.723651 2.867698 4.831146 6.642152 26 C 4.020012 4.364046 4.422004 11.336533 4.649141 27 C 4.392759 4.472597 5.178354 11.502848 4.771717 28 C 5.477248 5.047316 6.527625 12.816207 5.617895 29 C 6.168886 5.503007 7.202513 13.906876 6.291056 30 C 5.910136 5.410793 6.683837 13.779427 6.198056 31 C 4.904450 4.860913 5.358900 12.560478 5.426609 32 H 2.100159 2.150233 6.354100 9.653345 1.081882 33 H 3.230262 2.148814 6.155133 12.277566 3.145609 34 H 3.250704 5.033369 1.907764 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924531 3.349372 7.712745 8.196457 37 H 6.915992 9.122380 4.071967 5.633674 8.120396 38 H 8.100626 10.332402 5.833653 3.490685 9.141700 39 H 6.617839 8.672982 4.888210 3.492413 7.477198 40 H 5.113224 7.202374 2.520610 5.645557 6.203511 41 H 4.183809 4.542654 4.921152 10.694483 4.576746 42 H 7.116267 6.228513 8.275873 14.908418 7.115908 43 H 6.706917 6.081057 7.445289 14.692668 6.967115 44 H 3.259193 3.956112 4.080551 10.965835 4.116205 45 H 2.519575 4.185867 2.760087 9.209523 3.748492 46 H 5.634114 6.957482 2.985754 9.629465 6.661379 47 H 6.633650 7.914400 3.468600 10.539654 7.738004 48 H 6.077368 6.932107 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206670 4.782643 4.811807 3.912256 4.669381 18 C 6.668398 4.379647 4.264189 3.667534 4.343078 19 C 10.372467 8.959369 8.919459 8.913838 9.256539 20 C 7.384577 5.359474 5.276392 4.929842 5.474044 21 C 8.377932 6.405249 6.523185 6.142307 6.763315 22 C 9.257146 7.483793 7.588844 7.339877 7.878811 23 C 9.254694 7.671059 7.620574 7.537462 7.927700 24 C 8.365516 6.824795 6.588381 6.593490 6.867878 25 C 7.388054 5.626421 5.333153 5.231905 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626975 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393257 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623956 6.561568 6.817044 6.309175 7.040493 38 H 10.096970 8.346834 8.551722 8.271204 8.857164 39 H 8.612378 7.280034 6.928656 7.069275 7.210597 40 H 6.834647 5.136199 4.614391 4.607192 4.787163 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756335 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214323 7.959010 12.720562 9.088492 31 C 4.527719 6.852619 6.606897 11.480716 7.760637 32 H 6.766107 7.943259 7.057144 8.899291 7.152639 33 H 5.721520 7.617184 7.213851 11.286193 8.078242 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776119 8.661958 13.615659 9.866203 44 H 3.377431 5.133822 5.001934 9.873141 6.122231 45 H 2.553698 3.920516 3.531722 8.119370 4.475497 46 H 2.763881 4.792074 4.182826 8.565714 5.078429 47 H 2.689416 4.480478 4.393013 9.429881 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022838 7.913551 6.703412 27 C 8.694168 9.600953 9.353260 8.130395 7.046313 28 C 10.076936 10.983904 10.711872 9.467210 8.407680 29 C 10.839552 11.846168 11.700408 10.510427 9.369556 30 C 10.323205 11.429811 11.446943 10.351630 9.121693 31 C 8.969758 10.100239 10.178810 9.135876 7.874104 32 H 7.935215 8.383754 8.106407 7.335204 6.827111 33 H 9.098223 10.062447 10.118090 9.212582 8.155000 34 H 5.102210 5.996360 5.841028 4.723051 3.529163 35 H 6.800776 8.069989 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037398 8.658447 7.383515 6.400753 42 H 11.916868 12.912446 12.737794 11.527249 10.408358 43 H 11.054531 12.213339 12.313456 11.264019 10.001450 44 H 7.089041 8.246151 8.555589 7.777357 6.541477 45 H 5.419128 6.517994 6.812554 6.091507 4.901711 46 H 6.433543 7.420462 7.299720 6.144562 4.914760 47 H 6.774010 7.930234 8.086159 7.123688 5.812311 48 H 7.826134 8.928376 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602819 6.421550 7.185101 7.198470 33 H 3.146065 3.667071 4.075652 4.067792 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510367 11.159336 10.518542 38 H 10.050172 10.625908 12.011056 12.843929 12.381465 39 H 8.135202 8.166979 9.449460 10.585169 10.568411 40 H 5.882159 6.108471 7.447406 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651564 4.732842 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021873 4.968832 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850470 8.748187 8.540545 5.215072 5.204980 37 H 9.141718 8.398289 9.278381 5.632249 6.814790 38 H 11.035852 9.143789 10.905522 7.020988 8.938991 39 H 9.430107 7.381669 9.485163 5.010806 8.078687 40 H 7.114327 6.455594 7.563581 2.741057 5.624206 41 H 3.368866 5.263974 4.229930 3.170420 4.520192 42 H 3.389600 7.965406 4.834779 6.929700 6.060201 43 H 2.135722 7.988060 4.097727 6.552745 4.572315 44 H 2.805731 5.153782 2.678456 3.641382 2.557890 45 H 4.104094 4.598002 3.787162 2.554563 3.024519 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586369 6.822063 3.872559 2.512545 48 H 3.062972 7.870789 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084118 7.318152 5.417773 42 H 11.087428 12.242477 13.915504 11.560496 9.477029 43 H 9.722762 11.166651 13.133751 11.533041 9.224053 44 H 6.024551 7.103982 9.055543 8.290727 6.096734 45 H 4.825722 5.525512 7.338719 6.660953 4.587029 46 H 5.803485 6.868660 8.445221 6.372335 4.036961 47 H 5.371174 6.958327 8.858516 7.543620 5.157156 48 H 6.700474 8.105885 9.917544 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490578 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822386 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694988808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000000456 0.000000219 2 9 0.000000310 0.000000992 0.000000597 3 9 -0.000000216 0.000000558 -0.000000007 4 8 -0.000000048 -0.000000012 -0.000000068 5 7 0.000000437 -0.000000178 0.000000509 6 7 0.000000568 -0.000000428 0.000000309 7 7 0.000000961 -0.000000385 0.000000670 8 7 -0.000000098 -0.000000010 -0.000000239 9 7 -0.000000461 -0.000001940 -0.000001066 10 6 0.000000719 -0.000000537 0.000000315 11 6 0.000000742 -0.000000060 0.000000566 12 6 0.000000399 0.000000177 0.000000368 13 6 0.000000031 0.000000351 0.000000151 14 6 -0.000000139 0.000000508 0.000000080 15 6 -0.000000467 0.000000768 -0.000000129 16 6 -0.000000156 0.000000369 0.000000051 17 6 -0.000000156 0.000000095 -0.000000035 18 6 -0.000000197 -0.000000139 -0.000000177 19 6 -0.000000370 -0.000001651 -0.000000881 20 6 -0.000000191 -0.000000564 -0.000000384 21 6 -0.000000155 -0.000000745 -0.000000340 22 6 -0.000000235 -0.000001107 -0.000000514 23 6 -0.000000296 -0.000001301 -0.000000695 24 6 -0.000000382 -0.000001067 -0.000000746 25 6 -0.000000378 -0.000000679 -0.000000599 26 6 0.000000036 0.000000552 0.000000207 27 6 -0.000000093 0.000000451 0.000000077 28 6 -0.000000144 0.000000700 0.000000138 29 6 0.000000039 0.000000979 0.000000376 30 6 0.000000167 0.000001095 0.000000529 31 6 0.000000146 0.000000893 0.000000432 32 1 0.000000740 -0.000000921 0.000000327 33 1 0.000000709 0.000000279 0.000000678 34 1 -0.000000130 -0.000000109 -0.000000125 35 1 0.000000009 0.000000803 0.000000278 36 1 -0.000000059 0.000000027 -0.000000057 37 1 0.000000004 -0.000000650 -0.000000221 38 1 -0.000000124 -0.000001271 -0.000000533 39 1 -0.000000524 -0.000001198 -0.000000877 40 1 -0.000000416 -0.000000556 -0.000000548 41 1 -0.000000201 0.000000204 -0.000000086 42 1 0.000000012 0.000001159 0.000000415 43 1 0.000000260 0.000001355 0.000000684 44 1 0.000000516 0.000000397 0.000000591 45 1 0.000000402 -0.000000003 0.000000326 46 1 -0.000000571 0.000000514 -0.000000308 47 1 -0.000000567 0.000000904 -0.000000177 48 1 -0.000000470 0.000000927 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000027 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= -2.27D-11 DEPred=-8.13D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 -1 Eigenvalues --- 0.00181 0.00302 0.00325 0.00408 0.00718 Eigenvalues --- 0.00827 0.00959 0.01101 0.01409 0.01641 Eigenvalues --- 0.01808 0.01923 0.02053 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02192 Eigenvalues --- 0.02202 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02257 0.02262 0.02277 0.02296 0.02422 Eigenvalues --- 0.02491 0.02503 0.03252 0.04646 0.04700 Eigenvalues --- 0.04923 0.05118 0.05494 0.05556 0.05596 Eigenvalues --- 0.05739 0.05992 0.06744 0.06883 0.07383 Eigenvalues --- 0.07447 0.08566 0.08599 0.09836 0.12773 Eigenvalues --- 0.15179 0.15590 0.15763 0.15876 0.15959 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16078 0.16177 0.16955 0.18466 Eigenvalues --- 0.19036 0.19411 0.20818 0.22009 0.22130 Eigenvalues --- 0.22392 0.22973 0.23250 0.23483 0.23958 Eigenvalues --- 0.24444 0.24663 0.24866 0.24939 0.25034 Eigenvalues --- 0.25116 0.25351 0.25814 0.26207 0.27375 Eigenvalues --- 0.27850 0.29576 0.29825 0.30304 0.31295 Eigenvalues --- 0.32724 0.33621 0.34456 0.34503 0.34535 Eigenvalues --- 0.34646 0.34692 0.34835 0.35340 0.35416 Eigenvalues --- 0.35424 0.35471 0.35491 0.35501 0.35664 Eigenvalues --- 0.35760 0.35967 0.36032 0.36584 0.36867 Eigenvalues --- 0.40247 0.40364 0.41105 0.42117 0.42457 Eigenvalues --- 0.43001 0.44607 0.45511 0.45970 0.46763 Eigenvalues --- 0.46815 0.46969 0.47586 0.47773 0.48096 Eigenvalues --- 0.48362 0.48933 0.49273 0.51036 0.51621 Eigenvalues --- 0.52532 0.54045 0.54361 0.56599 0.59629 Eigenvalues --- 0.63280 0.68444 1.26543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.47069814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81289968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 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0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.807760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976219 6.694766 2 9 0 -1.996083 10.814595 2.800341 3 9 0 2.385675 9.362126 -0.037217 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112114 11.203154 5.091037 6 7 0 2.121022 10.930789 5.943346 7 7 0 2.693673 12.620090 4.554213 8 7 0 -0.489478 7.380934 6.490351 9 7 0 3.765180 4.212906 11.971175 10 6 0 3.042577 11.805248 5.581966 11 6 0 1.470620 12.207271 4.271775 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365411 7.118362 3.455844 16 6 0 -1.475688 7.893888 5.808073 17 6 0 -2.183917 7.277336 8.050174 18 6 0 -0.864559 7.032009 7.769081 19 6 0 2.980339 4.693052 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115289 6.360963 10.059322 22 6 0 0.815501 5.787404 10.908883 23 6 0 2.015229 5.282802 10.387686 24 6 0 2.268801 5.360802 9.012039 25 6 0 1.328253 5.933719 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298768 9.721228 0.664969 29 6 0 0.334484 10.506833 0.054045 30 6 0 -0.784007 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999153 11.859980 6.084395 33 1 0 0.817751 12.603238 3.506340 34 1 0 0.899804 7.981507 5.328988 35 1 0 -2.211591 8.976511 4.141972 36 1 0 -2.733927 7.069900 8.956929 37 1 0 -1.029179 6.767797 10.479555 38 1 0 0.623820 5.734985 11.975145 39 1 0 3.197287 4.970211 8.609488 40 1 0 1.519197 5.987888 7.105241 41 1 0 1.957974 8.676790 2.422371 42 1 0 0.457839 10.824858 -0.975039 43 1 0 -1.571151 11.482239 0.371396 44 1 0 -0.941236 11.084639 4.838253 45 1 0 -0.252088 10.109415 6.148105 46 1 0 -0.484092 6.498936 3.637846 47 1 0 -2.259490 6.516007 3.635504 48 1 0 -1.365079 7.426621 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440883 3.880613 5.595563 2.843474 0.000000 6 N 5.929238 5.180979 6.188528 3.081977 1.348521 7 N 7.626371 5.322564 5.638299 4.493409 2.190254 8 N 2.553722 5.260804 7.402754 2.758477 4.374076 9 N 9.342942 12.683794 13.138453 9.005812 10.160640 10 C 7.209981 5.840113 6.162433 4.059588 2.080916 11 C 6.591076 4.015308 5.244005 3.806203 1.344607 12 C 4.083917 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333105 9.520158 4.973995 5.918814 18 C 2.540691 6.346390 8.771074 4.069493 5.336441 19 C 8.183348 11.567879 12.239155 7.971783 9.161686 20 C 3.979761 7.629692 9.468513 4.746037 6.046890 21 C 4.695408 8.721526 10.825982 6.070221 7.045366 22 C 6.069392 9.946160 11.621582 6.956296 7.953971 23 C 6.759370 10.210737 11.200745 6.758590 7.995040 24 C 6.292598 9.301520 9.895114 5.600523 7.130585 25 C 4.977809 7.982467 8.958205 4.462492 6.107436 26 C 5.260606 2.372589 3.623905 2.357199 3.010976 27 C 6.418348 3.621794 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834919 3.615025 2.350759 4.945468 5.144012 30 C 6.921816 2.342287 3.607605 4.795735 4.706060 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996720 6.915251 6.805639 4.783535 3.123007 33 H 6.773492 3.408129 5.051731 4.296222 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237391 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243668 10.599966 6.037769 6.842583 37 H 4.419285 8.733945 11.357563 6.574317 7.300250 38 H 6.766167 10.809410 12.671113 7.978633 8.805126 39 H 7.118209 9.740333 9.732067 5.787296 7.454999 40 H 4.921869 7.361145 7.946758 3.611226 5.605509 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112975 43 H 7.363313 2.554622 4.507585 5.765148 5.436250 44 H 4.147553 2.310565 6.148626 3.359228 2.072243 45 H 3.493726 3.840094 6.765681 2.719871 2.043210 46 H 4.204660 4.648918 5.471700 2.621515 5.175838 47 H 3.462402 4.386882 6.570146 3.939622 5.954463 48 H 4.608774 3.468555 4.877588 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440203 6.428828 0.000000 9 N 9.174308 11.262335 7.627447 0.000000 10 C 1.320809 1.357195 5.733683 9.949261 0.000000 11 C 2.201494 1.321381 5.661942 11.333827 2.085490 12 C 2.431347 3.599747 3.369475 10.035818 3.469843 13 C 3.294096 4.408516 2.965740 10.002561 4.286391 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924708 3.169296 10.357388 6.776256 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034777 2.305407 7.756077 7.342362 18 C 5.239035 7.363629 1.377528 6.858529 6.544691 19 C 8.241486 10.387354 6.482331 1.162447 9.101389 20 C 5.627288 7.864358 2.461130 5.389824 6.850479 21 C 6.544132 8.796201 3.730672 4.829841 7.723928 22 C 7.267417 9.518138 4.875011 3.508292 8.339685 23 C 7.187705 9.398164 5.085758 2.591224 8.166559 24 C 6.361090 8.529360 4.248288 3.509031 7.341322 25 C 5.528320 7.723611 2.867695 4.831147 6.642111 26 C 4.020021 4.364045 4.422004 11.336533 4.649148 27 C 4.392772 4.472592 5.178353 11.502846 4.771725 28 C 5.477263 5.047315 6.527624 12.816204 5.617906 29 C 6.168899 5.503011 7.202512 13.906874 6.291069 30 C 5.910147 5.410800 6.683837 13.779427 6.198068 31 C 4.904459 4.860919 5.358900 12.560478 5.426618 32 H 2.100158 2.150233 6.354090 9.653324 1.081882 33 H 3.230262 2.148815 6.155130 12.277558 3.145609 34 H 3.250703 5.033357 1.907763 8.156677 4.390497 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924536 3.349373 7.712748 8.196456 37 H 6.916029 9.122424 4.071972 5.633674 8.120436 38 H 8.100654 10.332433 5.833656 3.490685 9.141729 39 H 6.617790 8.672919 4.888207 3.492413 7.477135 40 H 5.113166 7.202308 2.520604 5.645557 6.203445 41 H 4.183822 4.542645 4.921151 10.694480 4.576752 42 H 7.116281 6.228519 8.275873 14.908416 7.115922 43 H 6.706927 6.081068 7.445289 14.692668 6.967127 44 H 3.259191 3.956115 4.080556 10.965839 4.116206 45 H 2.519571 4.185867 2.760089 9.209527 3.748490 46 H 5.634117 6.957473 2.985756 9.629466 6.661376 47 H 6.633650 7.914396 3.468600 10.539655 7.738002 48 H 6.077374 6.932104 4.175958 11.318650 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206678 4.782650 4.811810 3.912256 4.669378 18 C 6.668399 4.379652 4.264191 3.667535 4.343077 19 C 10.372458 8.959371 8.919460 8.913839 9.256540 20 C 7.384575 5.359478 5.276394 4.929843 5.474043 21 C 8.377955 6.405272 6.523197 6.142311 6.763311 22 C 9.257163 7.483812 7.588854 7.339880 7.878808 23 C 9.254687 7.671063 7.620575 7.537463 7.927701 24 C 8.365484 6.824782 6.588372 6.593487 6.867883 25 C 7.388022 5.626406 5.333142 5.231902 5.558177 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722117 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584157 4.860729 5.903609 34 H 4.393246 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125359 5.740521 5.871101 4.948550 5.668961 37 H 8.624001 6.561605 6.817065 6.309182 7.040487 38 H 10.097002 8.346861 8.551737 8.271209 8.857159 39 H 8.612326 7.280009 6.928639 7.069270 7.210604 40 H 6.834590 5.136166 4.614368 4.607186 4.787174 41 H 4.015235 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999100 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066948 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282113 6.756336 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545986 12.899218 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527720 6.852622 6.606899 11.480716 7.760638 32 H 6.766101 7.943254 7.057136 8.899271 7.152627 33 H 5.721522 7.617195 7.213855 11.286186 8.078243 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609860 43 H 6.514817 8.776122 8.661960 13.615659 9.866205 44 H 3.377437 5.133833 5.001943 9.873146 6.122239 45 H 2.553699 3.920523 3.531729 8.119375 4.475504 46 H 2.763881 4.792072 4.182825 8.565716 5.078429 47 H 2.689415 4.480473 4.393011 9.429881 5.578908 48 H 3.434330 5.703754 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022838 7.913542 6.703401 27 C 8.694177 9.600961 9.353259 8.130383 7.046301 28 C 10.076945 10.983911 10.711871 9.467199 8.407669 29 C 10.839561 11.846176 11.700407 10.510417 9.369545 30 C 10.323216 11.429820 11.446943 10.351620 9.121683 31 C 8.969769 10.100249 10.178811 9.135867 7.874095 32 H 7.935230 8.383764 8.106389 7.335157 6.827067 33 H 9.098248 10.062466 10.118085 9.212553 8.154972 34 H 5.102219 5.996368 5.841028 4.723041 3.529151 35 H 6.800780 8.069993 8.397526 7.540877 6.166310 36 H 2.928332 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037405 8.658445 7.383503 6.400741 42 H 11.916877 12.912454 12.737793 11.527238 10.408347 43 H 11.054543 12.213349 12.313456 11.264011 10.001441 44 H 7.089066 8.246173 8.555594 7.777347 6.541465 45 H 5.419153 6.518016 6.812559 6.091496 4.901697 46 H 6.433538 7.420459 7.299721 6.144569 4.914767 47 H 6.773999 7.930225 8.086159 7.123696 5.812320 48 H 7.826131 8.928374 8.927831 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602831 6.421567 7.185118 7.198485 33 H 3.146051 3.667048 4.075629 4.067776 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024420 9.210167 37 H 8.335678 9.140622 10.510385 11.159355 10.518562 38 H 10.050186 10.625921 12.011069 12.843942 12.381480 39 H 8.135184 8.166959 9.449440 10.585151 10.568394 40 H 5.882137 6.108448 7.447384 8.458355 8.302516 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187414 3.923983 4.232595 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464853 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021868 4.968819 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850473 8.748182 8.540559 5.215073 5.204980 37 H 9.141739 8.398326 9.278428 5.632265 6.814798 38 H 11.035868 9.143816 10.905556 7.020999 8.938996 39 H 9.430091 7.381599 9.485115 5.010790 8.078682 40 H 7.114308 6.455523 7.563529 2.741029 5.624199 41 H 3.368866 5.263985 4.229904 3.170420 4.520192 42 H 3.389600 7.965425 4.834763 6.929699 6.060202 43 H 2.135722 7.988075 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678464 3.641383 2.557892 45 H 4.104093 4.597998 3.787166 2.554564 3.024515 46 H 4.246284 7.404450 6.242963 2.640672 3.062152 47 H 4.424729 8.586368 6.822057 3.872559 2.512545 48 H 3.062970 7.870793 5.724475 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802588 10.084130 7.318131 5.417748 42 H 11.087428 12.242495 13.915517 11.560477 9.477009 43 H 9.722765 11.166672 13.133766 11.533025 9.224035 44 H 6.024563 7.104022 9.055574 8.290706 6.096707 45 H 4.825729 5.525553 7.338749 6.660931 4.586997 46 H 5.803482 6.868653 8.445215 6.372345 4.036975 47 H 5.371168 6.958310 8.858503 7.543634 5.157175 48 H 6.700471 8.105881 9.917541 8.081712 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490574 6.393711 6.056789 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550468 5.129568 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695852216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000021 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2461 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2974 2764. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 0.000000505 0.000000113 2 9 0.000000292 0.000000996 0.000000596 3 9 -0.000000246 0.000000574 0.000000002 4 8 -0.000000104 0.000000040 -0.000000156 5 7 0.000000585 -0.000000023 0.000000313 6 7 0.000000625 -0.000000534 0.000000415 7 7 0.000000671 -0.000000374 0.000000516 8 7 -0.000000223 -0.000000016 -0.000000076 9 7 -0.000000486 -0.000001922 -0.000001090 10 6 0.000000730 -0.000000656 0.000000402 11 6 0.000000732 0.000000065 0.000000627 12 6 0.000000391 0.000000094 0.000000368 13 6 0.000000081 0.000000343 0.000000159 14 6 -0.000000108 0.000000565 0.000000100 15 6 -0.000000450 0.000000721 -0.000000118 16 6 -0.000000092 0.000000326 -0.000000026 17 6 -0.000000001 0.000000082 -0.000000080 18 6 -0.000000110 -0.000000226 -0.000000101 19 6 -0.000000178 -0.000001786 -0.000000706 20 6 -0.000000223 -0.000000530 -0.000000350 21 6 -0.000000121 -0.000000724 -0.000000492 22 6 -0.000000264 -0.000001050 -0.000000518 23 6 -0.000000452 -0.000001204 -0.000000796 24 6 -0.000000447 -0.000001064 -0.000000893 25 6 -0.000000412 -0.000000716 -0.000000508 26 6 0.000000043 0.000000561 0.000000246 27 6 -0.000000073 0.000000451 0.000000059 28 6 -0.000000095 0.000000660 0.000000165 29 6 0.000000026 0.000001006 0.000000359 30 6 0.000000171 0.000001101 0.000000498 31 6 0.000000141 0.000000902 0.000000449 32 1 0.000000792 -0.000000915 0.000000344 33 1 0.000000761 0.000000236 0.000000756 34 1 -0.000000150 -0.000000114 -0.000000085 35 1 -0.000000009 0.000000807 0.000000273 36 1 -0.000000034 0.000000021 -0.000000022 37 1 0.000000012 -0.000000604 -0.000000212 38 1 -0.000000086 -0.000001256 -0.000000504 39 1 -0.000000522 -0.000001238 -0.000000852 40 1 -0.000000437 -0.000000584 -0.000000553 41 1 -0.000000197 0.000000209 -0.000000095 42 1 0.000000017 0.000001155 0.000000420 43 1 0.000000256 0.000001351 0.000000695 44 1 0.000000510 0.000000394 0.000000541 45 1 0.000000395 0.000000012 0.000000368 46 1 -0.000000583 0.000000518 -0.000000313 47 1 -0.000000584 0.000000897 -0.000000174 48 1 -0.000000469 0.000000942 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000570 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 0.000000041 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= 1.23D-11 DEPred=-6.81D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00183 0.00292 0.00325 0.00406 0.00709 Eigenvalues --- 0.00825 0.00961 0.01109 0.01410 0.01640 Eigenvalues --- 0.01808 0.01923 0.02054 0.02075 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02193 Eigenvalues --- 0.02202 0.02210 0.02218 0.02237 0.02242 Eigenvalues --- 0.02258 0.02262 0.02277 0.02296 0.02425 Eigenvalues --- 0.02492 0.02504 0.03236 0.04645 0.04700 Eigenvalues --- 0.04959 0.05130 0.05502 0.05553 0.05596 Eigenvalues --- 0.05779 0.06004 0.06743 0.06890 0.07388 Eigenvalues --- 0.07442 0.08576 0.08596 0.09848 0.12766 Eigenvalues --- 0.15156 0.15586 0.15787 0.15880 0.15960 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16020 0.16078 0.16178 0.16946 0.18524 Eigenvalues --- 0.19043 0.19391 0.20814 0.22012 0.22198 Eigenvalues --- 0.22452 0.22975 0.23253 0.23494 0.23961 Eigenvalues --- 0.24455 0.24665 0.24863 0.24938 0.25034 Eigenvalues --- 0.25118 0.25348 0.25815 0.26249 0.27350 Eigenvalues --- 0.27839 0.29579 0.29816 0.30267 0.31289 Eigenvalues --- 0.32744 0.33620 0.34453 0.34504 0.34526 Eigenvalues --- 0.34651 0.34693 0.34810 0.35340 0.35416 Eigenvalues --- 0.35425 0.35470 0.35492 0.35501 0.35665 Eigenvalues --- 0.35770 0.35967 0.36029 0.36531 0.36890 Eigenvalues --- 0.40299 0.40351 0.41173 0.42149 0.42453 Eigenvalues --- 0.43000 0.44614 0.45512 0.45964 0.46760 Eigenvalues --- 0.46844 0.46968 0.47586 0.47775 0.48094 Eigenvalues --- 0.48354 0.48940 0.49304 0.51063 0.51654 Eigenvalues --- 0.52564 0.54049 0.54371 0.56590 0.59625 Eigenvalues --- 0.63265 0.68298 1.26589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.41472112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82773362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04395 D14 -1.56238 0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57519 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53495 0.00000 0.00000 0.00001 0.00001 0.53496 D17 1.53884 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60677 0.00000 0.00000 0.00002 0.00002 -0.60675 D19 -2.64702 0.00000 0.00000 0.00002 0.00002 -2.64700 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.553029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976217 6.694762 2 9 0 -1.996083 10.814589 2.800342 3 9 0 2.385686 9.362142 -0.037211 4 8 0 1.081147 8.426676 4.478196 5 7 0 1.112106 11.203156 5.091038 6 7 0 2.121026 10.930788 5.943332 7 7 0 2.693643 12.620118 4.554221 8 7 0 -0.489477 7.380925 6.490347 9 7 0 3.765172 4.212895 11.971177 10 6 0 3.042567 11.805262 5.581956 11 6 0 1.470592 12.207291 4.271790 12 6 0 -0.110447 10.433797 5.115699 13 6 0 -0.055376 9.193664 4.183585 14 6 0 -1.352715 8.342369 4.378583 15 6 0 -1.365400 7.118354 3.455839 16 6 0 -1.475686 7.893879 5.808068 17 6 0 -2.183914 7.277337 8.050172 18 6 0 -0.864557 7.032006 7.769078 19 6 0 2.980333 4.693043 11.260707 20 6 0 0.123025 6.437688 8.679481 21 6 0 -0.115267 6.361010 10.059327 22 6 0 0.815521 5.787449 10.908889 23 6 0 2.015225 5.282796 10.387686 24 6 0 2.268776 5.360748 9.012033 25 6 0 1.328230 5.933667 8.171145 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184640 9.290391 1.977407 28 6 0 1.298777 9.721238 0.664973 29 6 0 0.334492 10.506841 0.054050 30 6 0 -0.784002 10.869555 0.796807 31 6 0 -0.896211 10.438666 2.108271 32 1 0 3.999148 11.859997 6.084376 33 1 0 0.817710 12.603263 3.506368 34 1 0 0.899808 7.981502 5.328986 35 1 0 -2.211588 8.976501 4.141965 36 1 0 -2.733922 7.069903 8.956928 37 1 0 -1.029137 6.767887 10.479562 38 1 0 0.623858 5.735069 11.975156 39 1 0 3.197243 4.970117 8.609478 40 1 0 1.519157 5.987799 7.105229 41 1 0 1.957982 8.676797 2.422373 42 1 0 0.457847 10.824870 -0.975034 43 1 0 -1.571148 11.482241 0.371400 44 1 0 -0.941243 11.084626 4.838259 45 1 0 -0.252086 10.109404 6.148108 46 1 0 -0.484081 6.498930 3.637844 47 1 0 -2.259479 6.515998 3.635496 48 1 0 -1.365065 7.426613 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915336 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440875 3.880607 5.595559 2.843480 0.000000 6 N 5.929240 5.180972 6.188504 3.081972 1.348521 7 N 7.626362 5.322552 5.638306 4.493427 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374081 9 N 9.342941 12.683794 13.138459 9.005814 10.160650 10 C 7.209980 5.840103 6.162416 4.059594 2.080916 11 C 6.591062 4.015297 5.244021 3.806222 1.344607 12 C 4.083907 3.010232 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712602 3.806519 5.595233 2.956774 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261703 17 C 1.713114 6.333099 9.520159 4.973994 5.918807 18 C 2.540691 6.346386 8.771075 4.069492 5.336439 19 C 8.183347 11.567878 12.239160 7.971786 9.161695 20 C 3.979761 7.629689 9.468515 4.746036 6.046891 21 C 4.695409 8.721508 10.825970 6.070206 7.045333 22 C 6.069393 9.946144 11.621573 6.956284 7.953945 23 C 6.759369 10.210735 11.200749 6.758591 7.995047 24 C 6.292595 9.301532 9.895132 5.600540 7.130626 25 C 4.977807 7.982480 8.958223 4.462512 6.107478 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834917 3.615025 2.350759 4.945468 5.144005 30 C 6.921812 2.342287 3.607605 4.795734 4.706053 31 C 5.601521 1.352775 4.066060 3.684372 3.676232 32 H 7.996723 6.915240 6.805612 4.783538 3.123007 33 H 6.773471 3.408117 5.051769 4.296247 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237398 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243662 10.599967 6.037767 6.842574 37 H 4.419286 8.733911 11.357539 6.574289 7.300187 38 H 6.766169 10.809386 12.671096 7.978613 8.805081 39 H 7.118207 9.740357 9.732098 5.787327 7.455065 40 H 4.921864 7.361172 7.946792 3.611270 5.605587 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112968 43 H 7.363309 2.554621 4.507585 5.765148 5.436242 44 H 4.147535 2.310566 6.148628 3.359227 2.072242 45 H 3.493718 3.840097 6.765679 2.719869 2.043210 46 H 4.204665 4.648921 5.471707 2.621514 5.175841 47 H 3.462411 4.386883 6.570150 3.939621 5.954464 48 H 4.608779 3.468560 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428839 0.000000 9 N 9.174324 11.262362 7.627447 0.000000 10 C 1.320809 1.357195 5.733696 9.949288 0.000000 11 C 2.201495 1.321381 5.661950 11.333845 2.085491 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294091 4.408522 2.965740 10.002561 4.286391 14 C 4.606000 5.890926 2.475703 10.044541 5.723482 15 C 5.733885 6.924715 3.169294 10.357386 6.776257 16 C 4.709293 6.425945 1.304314 8.888202 5.980355 17 C 6.026524 8.034771 2.305407 7.756076 7.342364 18 C 5.239041 7.363633 1.377528 6.858528 6.544700 19 C 8.241502 10.387380 6.482331 1.162447 9.101414 20 C 5.627297 7.864368 2.461130 5.389824 6.850492 21 C 6.544104 8.796170 3.730667 4.829842 7.723901 22 C 7.267396 9.518115 4.875008 3.508292 8.339666 23 C 7.187719 9.398184 5.085758 2.591224 8.166581 24 C 6.361140 8.529423 4.248290 3.509031 7.341386 25 C 5.528372 7.723673 2.867699 4.831147 6.642174 26 C 4.020008 4.364047 4.422004 11.336535 4.649139 27 C 4.392753 4.472599 5.178354 11.502850 4.771713 28 C 5.477242 5.047317 6.527626 12.816208 5.617890 29 C 6.168879 5.503006 7.202513 13.906878 6.291051 30 C 5.910131 5.410790 6.683837 13.779428 6.198051 31 C 4.904446 4.860911 5.358900 12.560479 5.426606 32 H 2.100159 2.150233 6.354105 9.653359 1.081882 33 H 3.230263 2.148814 6.155135 12.277573 3.145609 34 H 3.250705 5.033375 1.907764 8.156679 4.390507 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924527 3.349372 7.712744 8.196456 37 H 6.915972 9.122356 4.071964 5.633675 8.120374 38 H 8.100612 10.332385 5.833652 3.490685 9.141685 39 H 6.617868 8.673018 4.888212 3.492413 7.477234 40 H 5.113256 7.202410 2.520613 5.645558 6.203548 41 H 4.183803 4.542659 4.921153 10.694485 4.576744 42 H 7.116260 6.228511 8.275874 14.908420 7.115902 43 H 6.706912 6.081053 7.445288 14.692669 6.967109 44 H 3.259193 3.956111 4.080550 10.965835 4.116205 45 H 2.519576 4.185867 2.760087 9.209523 3.748493 46 H 5.634113 6.957487 2.985753 9.629463 6.661380 47 H 6.633649 7.914402 3.468600 10.539653 7.738005 48 H 6.077366 6.932109 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379099 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882679 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206666 4.782639 4.811806 3.912257 4.669383 18 C 6.668397 4.379644 4.264188 3.667534 4.343078 19 C 10.372474 8.959369 8.919460 8.913838 9.256538 20 C 7.384579 5.359472 5.276392 4.929842 5.474043 21 C 8.377920 6.405238 6.523179 6.142305 6.763317 22 C 9.257137 7.483784 7.588839 7.339875 7.878812 23 C 9.254699 7.671059 7.620574 7.537462 7.927699 24 C 8.365534 6.824804 6.588387 6.593491 6.867875 25 C 7.388072 5.626430 5.333159 5.231906 5.558169 26 C 3.299405 2.514435 1.523585 2.534723 2.994948 27 C 3.722132 3.582388 2.532631 3.619746 3.661449 28 C 4.383960 4.722564 3.806927 4.766822 4.654221 29 C 4.687385 5.081692 4.350804 5.121835 5.093491 30 C 4.352957 4.392765 3.848346 4.420319 4.634650 31 C 3.662049 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584170 4.860733 5.903622 34 H 4.393263 2.660801 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125345 5.740510 5.871097 4.948550 5.668967 37 H 8.623933 6.561549 6.817033 6.309172 7.040496 38 H 10.096954 8.346820 8.551715 8.271202 8.857166 39 H 8.612408 7.280049 6.928666 7.069277 7.210592 40 H 6.834678 5.136218 4.614404 4.607195 4.787157 41 H 4.015256 3.823539 2.724450 3.859963 3.813353 42 H 5.519592 6.129675 5.434664 6.172695 6.057650 43 H 4.999092 5.073584 4.697649 5.095491 5.347860 44 H 2.719966 1.091225 2.188401 2.810798 4.221648 45 H 3.299897 1.091403 2.176379 2.732219 4.175423 46 H 6.066962 4.219815 2.782663 2.168291 1.092490 47 H 6.834407 4.707280 3.511177 2.170260 1.092926 48 H 5.862722 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025832 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282115 6.756335 27 C 4.868423 7.230354 6.545454 10.513790 7.360892 28 C 6.122770 8.523083 7.898119 11.848205 8.740505 29 C 6.573663 8.983876 8.545985 12.899220 9.539433 30 C 5.869055 8.214322 7.959009 12.720563 9.088492 31 C 4.527718 6.852618 6.606896 11.480717 7.760636 32 H 6.766110 7.943261 7.057148 8.899304 7.152645 33 H 5.721520 7.617178 7.213849 11.286199 8.078242 34 H 2.424906 4.172535 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825984 2.737697 2.728291 4.581595 2.162591 38 H 6.863055 5.066328 4.646345 2.673804 3.406756 39 H 6.183247 5.881577 4.632049 2.674478 3.407269 40 H 3.779530 4.033431 2.685732 4.591234 2.151710 41 H 4.885280 7.126423 6.265725 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514815 8.776118 8.661957 13.615660 9.866202 44 H 3.377428 5.133816 5.001930 9.873141 6.122228 45 H 2.553698 3.920512 3.531719 8.119370 4.475495 46 H 2.763881 4.792076 4.182826 8.565713 5.078428 47 H 2.689416 4.480481 4.393014 9.429880 5.578911 48 H 3.434331 5.703758 5.399355 10.233995 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030427 9.070768 9.022838 7.913557 6.703418 27 C 8.694163 9.600950 9.353261 8.130400 7.046319 28 C 10.076931 10.983900 10.711873 9.467216 8.407686 29 C 10.839547 11.846164 11.700408 10.510433 9.369561 30 C 10.323200 11.429807 11.446943 10.351635 9.121698 31 C 8.969752 10.100234 10.178810 9.135881 7.874110 32 H 7.935207 8.383749 8.106417 7.335230 6.827137 33 H 9.098211 10.062438 10.118094 9.212598 8.155016 34 H 5.102205 5.996357 5.841029 4.723056 3.529170 35 H 6.800774 8.069988 8.397526 7.540881 6.166315 36 H 2.928339 4.248928 5.272118 5.286893 4.290638 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245259 9.037395 8.658449 7.383522 6.400760 42 H 11.916863 12.912442 12.737795 11.527254 10.408363 43 H 11.054525 12.213334 12.313456 11.264024 10.001455 44 H 7.089029 8.246142 8.555588 7.777364 6.541484 45 H 5.419116 6.517984 6.812553 6.091514 4.901720 46 H 6.433544 7.420463 7.299718 6.144558 4.914755 47 H 6.774015 7.930237 8.086159 7.123682 5.812305 48 H 7.826135 8.928376 8.927829 7.816190 6.534727 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602814 6.421543 7.185093 7.198464 33 H 3.146071 3.667081 4.075662 4.067799 3.593459 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294855 8.306589 9.594205 10.024418 9.210164 37 H 8.335648 9.140595 10.510358 11.159327 10.518532 38 H 10.050164 10.625902 12.011049 12.843922 12.381458 39 H 8.135212 8.166989 9.449470 10.585179 10.568421 40 H 5.882171 6.108484 7.447417 8.458386 8.302546 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321366 3.651566 4.732844 5.438474 5.221476 47 H 4.004154 4.723184 5.635490 5.956700 5.402651 48 H 2.662884 3.187416 3.923985 4.232599 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464838 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021877 4.968839 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850469 8.748188 8.540537 5.215072 5.204980 37 H 9.141707 8.398268 9.278357 5.632240 6.814785 38 H 11.035845 9.143775 10.905505 7.020982 8.938988 39 H 9.430116 7.381710 9.485190 5.010816 8.078690 40 H 7.114338 6.455633 7.563610 2.741073 5.624209 41 H 3.368866 5.263970 4.229941 3.170420 4.520192 42 H 3.389600 7.965397 4.834785 6.929699 6.060201 43 H 2.135722 7.988053 4.097727 6.552745 4.572315 44 H 2.805732 5.153782 2.678453 3.641382 2.557889 45 H 4.104095 4.598003 3.787161 2.554562 3.024521 46 H 4.246289 7.404452 6.242983 2.640669 3.062152 47 H 4.424731 8.586370 6.822065 3.872558 2.512544 48 H 3.062974 7.870787 5.724490 3.738020 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305628 0.000000 38 H 4.708096 2.456808 0.000000 39 H 6.301472 4.958980 4.305259 0.000000 40 H 4.763237 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802563 10.084112 7.318163 5.417787 42 H 11.087427 12.242467 13.915497 11.560506 9.477039 43 H 9.722761 11.166641 13.133743 11.533050 9.224062 44 H 6.024544 7.103961 9.055529 8.290741 6.096750 45 H 4.825718 5.525490 7.338704 6.660967 4.587048 46 H 5.803487 6.868663 8.445223 6.372328 4.036951 47 H 5.371178 6.958336 8.858523 7.543611 5.157144 48 H 6.700476 8.105887 9.917546 8.081702 5.697178 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562659 7.194098 6.082348 1.772484 0.000000 46 H 3.490580 6.393718 6.056795 4.762206 4.403496 47 H 4.891594 6.870751 5.982616 4.904768 4.822387 48 H 3.550468 5.129572 4.542706 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694039258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000031 0.000007 -0.000012 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000442 0.000000239 2 9 0.000000341 0.000000978 0.000000580 3 9 -0.000000194 0.000000550 -0.000000025 4 8 -0.000000028 -0.000000001 -0.000000111 5 7 0.000000505 -0.000000164 0.000000564 6 7 0.000000483 -0.000000375 0.000000283 7 7 0.000001031 -0.000000312 0.000000595 8 7 -0.000000105 -0.000000010 -0.000000250 9 7 -0.000000446 -0.000001952 -0.000001054 10 6 0.000000677 -0.000000624 0.000000351 11 6 0.000000645 -0.000000158 0.000000604 12 6 0.000000477 0.000000180 0.000000337 13 6 0.000000030 0.000000422 0.000000133 14 6 -0.000000149 0.000000442 0.000000065 15 6 -0.000000471 0.000000793 -0.000000121 16 6 -0.000000196 0.000000379 0.000000094 17 6 -0.000000153 0.000000122 -0.000000060 18 6 -0.000000184 -0.000000137 -0.000000196 19 6 -0.000000505 -0.000001558 -0.000001002 20 6 -0.000000187 -0.000000555 -0.000000424 21 6 -0.000000123 -0.000000766 -0.000000295 22 6 -0.000000114 -0.000001163 -0.000000555 23 6 -0.000000289 -0.000001310 -0.000000685 24 6 -0.000000401 -0.000001072 -0.000000609 25 6 -0.000000346 -0.000000693 -0.000000576 26 6 0.000000048 0.000000533 0.000000201 27 6 -0.000000100 0.000000447 0.000000094 28 6 -0.000000171 0.000000708 0.000000151 29 6 0.000000061 0.000000975 0.000000358 30 6 0.000000145 0.000001097 0.000000565 31 6 0.000000112 0.000000905 0.000000436 32 1 0.000000765 -0.000000910 0.000000334 33 1 0.000000721 0.000000300 0.000000677 34 1 -0.000000140 -0.000000140 -0.000000061 35 1 0.000000016 0.000000808 0.000000281 36 1 -0.000000080 0.000000019 -0.000000049 37 1 -0.000000019 -0.000000658 -0.000000217 38 1 -0.000000134 -0.000001275 -0.000000562 39 1 -0.000000544 -0.000001177 -0.000000876 40 1 -0.000000408 -0.000000551 -0.000000556 41 1 -0.000000209 0.000000206 -0.000000086 42 1 0.000000011 0.000001161 0.000000410 43 1 0.000000261 0.000001356 0.000000676 44 1 0.000000517 0.000000395 0.000000608 45 1 0.000000405 0.000000004 0.000000306 46 1 -0.000000568 0.000000518 -0.000000309 47 1 -0.000000568 0.000000897 -0.000000183 48 1 -0.000000469 0.000000924 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000570 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 0.000000043 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= -3.96D-11 DEPred=-1.55D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00180 0.00303 0.00325 0.00409 0.00720 Eigenvalues --- 0.00828 0.00958 0.01100 0.01413 0.01639 Eigenvalues --- 0.01808 0.01923 0.02054 0.02066 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02194 Eigenvalues --- 0.02202 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02258 0.02263 0.02277 0.02296 0.02423 Eigenvalues --- 0.02492 0.02503 0.03230 0.04645 0.04703 Eigenvalues --- 0.04912 0.05123 0.05502 0.05556 0.05597 Eigenvalues --- 0.05733 0.05992 0.06743 0.06882 0.07374 Eigenvalues --- 0.07445 0.08565 0.08595 0.09836 0.12775 Eigenvalues --- 0.15183 0.15580 0.15773 0.15887 0.15959 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16021 0.16078 0.16182 0.16964 0.18492 Eigenvalues --- 0.19023 0.19391 0.20811 0.22012 0.22115 Eigenvalues --- 0.22397 0.22979 0.23254 0.23485 0.23970 Eigenvalues --- 0.24435 0.24669 0.24866 0.24939 0.25038 Eigenvalues --- 0.25119 0.25344 0.25817 0.26223 0.27393 Eigenvalues --- 0.27848 0.29585 0.29830 0.30294 0.31295 Eigenvalues --- 0.32763 0.33631 0.34445 0.34502 0.34521 Eigenvalues --- 0.34635 0.34697 0.34806 0.35339 0.35416 Eigenvalues --- 0.35424 0.35474 0.35491 0.35501 0.35665 Eigenvalues --- 0.35762 0.35967 0.36035 0.36540 0.36901 Eigenvalues --- 0.40304 0.40357 0.41138 0.42136 0.42456 Eigenvalues --- 0.43003 0.44622 0.45511 0.45954 0.46769 Eigenvalues --- 0.46860 0.46973 0.47594 0.47773 0.48094 Eigenvalues --- 0.48349 0.49001 0.49263 0.51024 0.51620 Eigenvalues --- 0.52545 0.54040 0.54361 0.56607 0.59624 Eigenvalues --- 0.63332 0.68083 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.84247575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79970739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.774280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976219 6.694766 2 9 0 -1.996084 10.814595 2.800341 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112114 11.203153 5.091038 6 7 0 2.121021 10.930789 5.943348 7 7 0 2.693675 12.620087 4.554214 8 7 0 -0.489478 7.380935 6.490351 9 7 0 3.765181 4.212907 11.971175 10 6 0 3.042577 11.805247 5.581968 11 6 0 1.470622 12.207269 4.271775 12 6 0 -0.110445 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365411 7.118363 3.455844 16 6 0 -1.475688 7.893888 5.808073 17 6 0 -2.183917 7.277336 8.050174 18 6 0 -0.864559 7.032009 7.769081 19 6 0 2.980340 4.693053 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115290 6.360961 10.059322 22 6 0 0.815501 5.787402 10.908883 23 6 0 2.015230 5.282802 10.387685 24 6 0 2.268802 5.360805 9.012039 25 6 0 1.328254 5.933721 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506832 0.054045 30 6 0 -0.784007 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999152 11.859979 6.084399 33 1 0 0.817755 12.603235 3.506338 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211592 8.976512 4.141972 36 1 0 -2.733927 7.069900 8.956929 37 1 0 -1.029181 6.767794 10.479554 38 1 0 0.623819 5.734982 11.975144 39 1 0 3.197288 4.970215 8.609488 40 1 0 1.519198 5.987891 7.105241 41 1 0 1.957973 8.676789 2.422371 42 1 0 0.457838 10.824857 -0.975040 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941236 11.084640 4.838253 45 1 0 -0.252089 10.109415 6.148105 46 1 0 -0.484092 6.498937 3.637846 47 1 0 -2.259490 6.516008 3.635505 48 1 0 -1.365080 7.426621 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440882 3.880614 5.595564 2.843473 0.000000 6 N 5.929237 5.180979 6.188530 3.081977 1.348521 7 N 7.626371 5.322566 5.638300 4.493407 2.190254 8 N 2.553722 5.260804 7.402754 2.758477 4.374075 9 N 9.342942 12.683794 13.138453 9.005812 10.160639 10 C 7.209980 5.840114 6.162435 4.059587 2.080916 11 C 6.591077 4.015309 5.244004 3.806201 1.344607 12 C 4.083917 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918814 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567879 12.239154 7.971783 9.161685 20 C 3.979761 7.629692 9.468513 4.746036 6.046889 21 C 4.695408 8.721527 10.825982 6.070222 7.045367 22 C 6.069392 9.946161 11.621582 6.956297 7.953971 23 C 6.759370 10.210737 11.200745 6.758590 7.995039 24 C 6.292598 9.301520 9.895113 5.600522 7.130583 25 C 4.977809 7.982466 8.958204 4.462491 6.107433 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996719 6.915252 6.805642 4.783535 3.123007 33 H 6.773493 3.408130 5.051728 4.296220 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243668 10.599966 6.037768 6.842582 37 H 4.419285 8.733946 11.357564 6.574318 7.300252 38 H 6.766167 10.809411 12.671114 7.978634 8.805127 39 H 7.118210 9.740333 9.732065 5.787295 7.454996 40 H 4.921869 7.361144 7.946757 3.611224 5.605506 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147554 2.310565 6.148626 3.359228 2.072243 45 H 3.493725 3.840093 6.765681 2.719871 2.043209 46 H 4.204660 4.648918 5.471699 2.621516 5.175838 47 H 3.462402 4.386882 6.570146 3.939623 5.954463 48 H 4.608774 3.468555 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428827 0.000000 9 N 9.174306 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949258 0.000000 11 C 2.201494 1.321381 5.661942 11.333825 2.085491 12 C 2.431346 3.599748 3.369475 10.035818 3.469843 13 C 3.294097 4.408516 2.965741 10.002561 4.286391 14 C 4.605999 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924707 3.169296 10.357388 6.776256 16 C 4.709287 6.425941 1.304314 8.888203 5.980348 17 C 6.026519 8.034777 2.305407 7.756078 7.342360 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241485 10.387352 6.482332 1.162447 9.101386 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544131 8.796201 3.730672 4.829841 7.723928 22 C 7.267417 9.518137 4.875011 3.508292 8.339684 23 C 7.187704 9.398161 5.085758 2.591224 8.166556 24 C 6.361087 8.529356 4.248287 3.509031 7.341318 25 C 5.528317 7.723608 2.867694 4.831147 6.642107 26 C 4.020022 4.364046 4.422004 11.336533 4.649149 27 C 4.392774 4.472592 5.178353 11.502846 4.771727 28 C 5.477265 5.047315 6.527624 12.816204 5.617909 29 C 6.168901 5.503013 7.202512 13.906874 6.291072 30 C 5.910149 5.410802 6.683837 13.779426 6.198070 31 C 4.904460 4.860920 5.358900 12.560478 5.426620 32 H 2.100158 2.150233 6.354089 9.653320 1.081882 33 H 3.230262 2.148815 6.155129 12.277556 3.145609 34 H 3.250703 5.033356 1.907763 8.156677 4.390496 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896278 8.924536 3.349373 7.712748 8.196454 37 H 6.916030 9.122426 4.071973 5.633674 8.120436 38 H 8.100654 10.332434 5.833657 3.490685 9.141728 39 H 6.617787 8.672913 4.888206 3.492413 7.477130 40 H 5.113163 7.202303 2.520604 5.645557 6.203440 41 H 4.183824 4.542644 4.921151 10.694480 4.576753 42 H 7.116283 6.228520 8.275873 14.908416 7.115925 43 H 6.706928 6.081070 7.445289 14.692668 6.967129 44 H 3.259190 3.956116 4.080557 10.965839 4.116206 45 H 2.519570 4.185867 2.760089 9.209528 3.748490 46 H 5.634117 6.957472 2.985756 9.629467 6.661376 47 H 6.633650 7.914396 3.468600 10.539655 7.738002 48 H 6.077374 6.932104 4.175958 11.318650 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206678 4.782651 4.811810 3.912256 4.669378 18 C 6.668398 4.379652 4.264191 3.667535 4.343077 19 C 10.372456 8.959371 8.919460 8.913839 9.256540 20 C 7.384575 5.359479 5.276394 4.929843 5.474043 21 C 8.377955 6.405273 6.523197 6.142311 6.763311 22 C 9.257164 7.483813 7.588854 7.339880 7.878808 23 C 9.254686 7.671063 7.620575 7.537463 7.927701 24 C 8.365481 6.824782 6.588371 6.593487 6.867883 25 C 7.388019 5.626405 5.333141 5.231902 5.558178 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856224 3.584155 4.860729 5.903608 34 H 4.393244 2.660800 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125359 5.740522 5.871101 4.948550 5.668961 37 H 8.624004 6.561608 6.817066 6.309183 7.040487 38 H 10.097004 8.346863 8.551738 8.271209 8.857159 39 H 8.612322 7.280007 6.928639 7.069270 7.210604 40 H 6.834586 5.136164 4.614367 4.607186 4.787174 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347857 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282113 6.756336 27 C 4.868422 7.230354 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527720 6.852622 6.606899 11.480716 7.760638 32 H 6.766100 7.943251 7.057133 8.899267 7.152624 33 H 5.721522 7.617196 7.213855 11.286185 8.078243 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863059 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033439 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609860 43 H 6.514817 8.776122 8.661960 13.615659 9.866205 44 H 3.377438 5.133834 5.001944 9.873147 6.122240 45 H 2.553699 3.920523 3.531729 8.119375 4.475505 46 H 2.763881 4.792072 4.182825 8.565716 5.078429 47 H 2.689415 4.480473 4.393010 9.429881 5.578908 48 H 3.434330 5.703753 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022838 7.913541 6.703400 27 C 8.694177 9.600961 9.353259 8.130383 7.046300 28 C 10.076945 10.983911 10.711870 9.467198 8.407668 29 C 10.839562 11.846176 11.700407 10.510416 9.369544 30 C 10.323217 11.429821 11.446943 10.351620 9.121683 31 C 8.969770 10.100250 10.178811 9.135867 7.874094 32 H 7.935228 8.383762 8.106385 7.335152 6.827062 33 H 9.098250 10.062467 10.118084 9.212550 8.154969 34 H 5.102220 5.996368 5.841028 4.723040 3.529150 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248925 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037405 8.658445 7.383502 6.400739 42 H 11.916878 12.912455 12.737793 11.527238 10.408346 43 H 11.054543 12.213349 12.313456 11.264010 10.001441 44 H 7.089068 8.246174 8.555595 7.777346 6.541465 45 H 5.419155 6.518017 6.812560 6.091495 4.901696 46 H 6.433538 7.420458 7.299721 6.144569 4.914768 47 H 6.773999 7.930225 8.086159 7.123696 5.812320 48 H 7.826131 8.928374 8.927832 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421570 7.185121 7.198487 33 H 3.146050 3.667045 4.075626 4.067774 3.593449 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306589 9.594205 10.024420 9.210167 37 H 8.335680 9.140623 10.510386 11.159356 10.518564 38 H 10.050187 10.625922 12.011069 12.843943 12.381481 39 H 8.135183 8.166958 9.449439 10.585149 10.568393 40 H 5.882136 6.108446 7.447382 8.458353 8.302515 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021867 4.968818 0.000000 35 H 2.829146 7.117636 4.768028 3.475604 0.000000 36 H 7.850473 8.748179 8.540561 5.215073 5.204980 37 H 9.141740 8.398326 9.278431 5.632266 6.814798 38 H 11.035868 9.143814 10.905558 7.021000 8.938996 39 H 9.430090 7.381593 9.485110 5.010789 8.078682 40 H 7.114307 6.455518 7.563525 2.741028 5.624199 41 H 3.368866 5.263987 4.229901 3.170420 4.520191 42 H 3.389600 7.965428 4.834761 6.929699 6.060202 43 H 2.135722 7.988077 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678466 3.641384 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024515 46 H 4.246284 7.404450 6.242961 2.640672 3.062152 47 H 4.424729 8.586368 6.822057 3.872559 2.512545 48 H 3.062970 7.870794 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305605 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301485 4.958980 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802588 10.084130 7.318130 5.417746 42 H 11.087428 12.242496 13.915518 11.560476 9.477007 43 H 9.722765 11.166673 13.133767 11.533024 9.224034 44 H 6.024563 7.104025 9.055576 8.290705 6.096706 45 H 4.825730 5.525555 7.338751 6.660930 4.586996 46 H 5.803482 6.868652 8.445214 6.372345 4.036976 47 H 5.371168 6.958309 8.858502 7.543634 5.157176 48 H 6.700471 8.105881 9.917541 8.081713 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403497 47 H 4.891591 6.870748 5.982614 4.904773 4.822385 48 H 3.550468 5.129568 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696115798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000032 -0.000007 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1108 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3036 2559. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000484 0.000000106 2 9 0.000000278 0.000000998 0.000000602 3 9 -0.000000262 0.000000582 0.000000012 4 8 -0.000000081 0.000000040 -0.000000217 5 7 0.000000444 0.000000031 0.000000161 6 7 0.000000804 -0.000000610 0.000000620 7 7 0.000000503 -0.000000507 0.000000551 8 7 -0.000000184 -0.000000006 -0.000000130 9 7 -0.000000405 -0.000001971 -0.000001016 10 6 0.000000746 -0.000000567 0.000000294 11 6 0.000000931 0.000000246 0.000000618 12 6 0.000000332 -0.000000021 0.000000347 13 6 0.000000105 0.000000338 0.000000181 14 6 -0.000000102 0.000000546 0.000000127 15 6 -0.000000444 0.000000717 -0.000000108 16 6 -0.000000181 0.000000386 -0.000000110 17 6 -0.000000024 0.000000116 -0.000000117 18 6 -0.000000167 -0.000000282 0.000000070 19 6 -0.000000547 -0.000001565 -0.000001040 20 6 -0.000000210 -0.000000526 -0.000000344 21 6 -0.000000112 -0.000000731 -0.000000452 22 6 -0.000000039 -0.000001137 -0.000000600 23 6 -0.000000324 -0.000001283 -0.000000656 24 6 -0.000000486 -0.000001087 -0.000000675 25 6 -0.000000338 -0.000000762 -0.000000486 26 6 0.000000045 0.000000564 0.000000266 27 6 -0.000000025 0.000000440 0.000000018 28 6 -0.000000110 0.000000664 0.000000164 29 6 0.000000032 0.000001003 0.000000368 30 6 0.000000198 0.000001093 0.000000470 31 6 0.000000100 0.000000940 0.000000427 32 1 0.000000756 -0.000000930 0.000000337 33 1 0.000000758 0.000000210 0.000000787 34 1 -0.000000168 -0.000000123 -0.000000040 35 1 -0.000000009 0.000000815 0.000000273 36 1 -0.000000011 0.000000015 -0.000000019 37 1 0.000000000 -0.000000581 -0.000000220 38 1 -0.000000104 -0.000001232 -0.000000543 39 1 -0.000000569 -0.000001224 -0.000000866 40 1 -0.000000454 -0.000000583 -0.000000588 41 1 -0.000000196 0.000000209 -0.000000089 42 1 0.000000016 0.000001151 0.000000432 43 1 0.000000256 0.000001348 0.000000701 44 1 0.000000506 0.000000413 0.000000518 45 1 0.000000393 0.000000015 0.000000420 46 1 -0.000000582 0.000000519 -0.000000316 47 1 -0.000000585 0.000000898 -0.000000174 48 1 -0.000000468 0.000000947 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000062 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= 5.14D-11 DEPred=-1.77D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00183 0.00290 0.00326 0.00405 0.00703 Eigenvalues --- 0.00828 0.00962 0.01114 0.01411 0.01640 Eigenvalues --- 0.01808 0.01923 0.02054 0.02068 0.02080 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02202 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02262 0.02277 0.02296 0.02428 Eigenvalues --- 0.02492 0.02504 0.03232 0.04645 0.04702 Eigenvalues --- 0.04959 0.05134 0.05502 0.05553 0.05596 Eigenvalues --- 0.05789 0.06018 0.06739 0.06899 0.07393 Eigenvalues --- 0.07436 0.08573 0.08597 0.09857 0.12767 Eigenvalues --- 0.15158 0.15575 0.15794 0.15882 0.15961 Eigenvalues --- 0.15990 0.16001 0.16001 0.16007 0.16012 Eigenvalues --- 0.16021 0.16078 0.16176 0.16949 0.18571 Eigenvalues --- 0.19038 0.19397 0.20822 0.22015 0.22211 Eigenvalues --- 0.22527 0.22979 0.23252 0.23499 0.23968 Eigenvalues --- 0.24447 0.24676 0.24864 0.24938 0.25037 Eigenvalues --- 0.25121 0.25342 0.25815 0.26269 0.27346 Eigenvalues --- 0.27833 0.29586 0.29821 0.30256 0.31289 Eigenvalues --- 0.32770 0.33623 0.34446 0.34507 0.34520 Eigenvalues --- 0.34653 0.34700 0.34803 0.35340 0.35417 Eigenvalues --- 0.35426 0.35473 0.35493 0.35501 0.35666 Eigenvalues --- 0.35782 0.35968 0.36040 0.36540 0.36920 Eigenvalues --- 0.40300 0.40370 0.41103 0.42124 0.42458 Eigenvalues --- 0.42988 0.44639 0.45505 0.46035 0.46779 Eigenvalues --- 0.46882 0.46968 0.47587 0.47762 0.48092 Eigenvalues --- 0.48340 0.48990 0.49290 0.51003 0.51686 Eigenvalues --- 0.52633 0.54046 0.54384 0.56591 0.59610 Eigenvalues --- 0.63278 0.67984 1.26581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.29130171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83428755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.278679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964416 7.976221 6.694762 2 9 0 -1.996082 10.814586 2.800342 3 9 0 2.385692 9.362146 -0.037208 4 8 0 1.081150 8.426676 4.478197 5 7 0 1.112102 11.203159 5.091037 6 7 0 2.121027 10.930792 5.943325 7 7 0 2.693628 12.620134 4.554222 8 7 0 -0.489475 7.380922 6.490346 9 7 0 3.765166 4.212884 11.971176 10 6 0 3.042561 11.805274 5.581951 11 6 0 1.470579 12.207302 4.271792 12 6 0 -0.110448 10.433795 5.115699 13 6 0 -0.055375 9.193662 4.183585 14 6 0 -1.352713 8.342366 4.378582 15 6 0 -1.365394 7.118350 3.455839 16 6 0 -1.475683 7.893877 5.808067 17 6 0 -2.183912 7.277341 8.050173 18 6 0 -0.864555 7.032006 7.769078 19 6 0 2.980328 4.693034 11.260706 20 6 0 0.123026 6.437687 8.679481 21 6 0 -0.115258 6.361027 10.059330 22 6 0 0.815529 5.787464 10.908892 23 6 0 2.015223 5.282789 10.387686 24 6 0 2.268765 5.360723 9.012030 25 6 0 1.328221 5.933645 8.171143 26 6 0 0.068234 9.646935 2.734249 27 6 0 1.184643 9.290393 1.977408 28 6 0 1.298781 9.721241 0.664975 29 6 0 0.334495 10.506843 0.054051 30 6 0 -0.784000 10.869555 0.796808 31 6 0 -0.896209 10.438665 2.108271 32 1 0 3.999144 11.860011 6.084367 33 1 0 0.817692 12.603274 3.506376 34 1 0 0.899811 7.981500 5.328986 35 1 0 -2.211586 8.976496 4.141963 36 1 0 -2.733920 7.069909 8.956930 37 1 0 -1.029120 6.767922 10.479566 38 1 0 0.623873 5.735100 11.975161 39 1 0 3.197224 4.970075 8.609473 40 1 0 1.519141 5.987763 7.105224 41 1 0 1.957986 8.676800 2.422375 42 1 0 0.457851 10.824873 -0.975032 43 1 0 -1.571147 11.482240 0.371400 44 1 0 -0.941247 11.084621 4.838262 45 1 0 -0.252084 10.109401 6.148109 46 1 0 -0.484075 6.498927 3.637846 47 1 0 -2.259473 6.515994 3.635494 48 1 0 -1.365058 7.426609 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915333 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634940 4.241069 4.792267 0.000000 5 N 5.440870 3.880603 5.595557 2.843482 0.000000 6 N 5.929240 5.180968 6.188495 3.081970 1.348521 7 N 7.626356 5.322545 5.638310 4.493435 2.190254 8 N 2.553723 5.260803 7.402756 2.758479 4.374085 9 N 9.342940 12.683795 13.138461 9.005816 10.160661 10 C 7.209978 5.840098 6.162410 4.059598 2.080916 11 C 6.591055 4.015291 5.244028 3.806230 1.344607 12 C 4.083900 3.010232 5.825084 2.419678 1.444700 13 C 4.031215 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712605 3.806521 5.595234 2.956773 5.049507 16 C 1.734743 4.224662 7.157743 2.930840 4.261703 17 C 1.713114 6.333096 9.520159 4.973993 5.918804 18 C 2.540691 6.346385 8.771076 4.069493 5.336440 19 C 8.183346 11.567879 12.239162 7.971787 9.161704 20 C 3.979761 7.629688 9.468516 4.746037 6.046895 21 C 4.695409 8.721502 10.825966 6.070201 7.045324 22 C 6.069393 9.946140 11.621569 6.956280 7.953939 23 C 6.759369 10.210736 11.200751 6.758592 7.995055 24 C 6.292594 9.301538 9.895139 5.600548 7.130647 25 C 4.977806 7.982486 8.958231 4.462521 6.107499 26 C 5.260601 2.372589 3.623905 2.357199 3.010971 27 C 6.418346 3.621795 2.346560 2.647766 3.654945 28 C 7.588035 4.075698 1.342902 4.032856 4.671291 29 C 7.834916 3.615025 2.350759 4.945468 5.144001 30 C 6.921810 2.342287 3.607605 4.795734 4.706049 31 C 5.601519 1.352775 4.066060 3.684372 3.676228 32 H 7.996723 6.915235 6.805603 4.783541 3.123007 33 H 6.773461 3.408110 5.051784 4.296256 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237402 35 H 2.843253 2.285818 6.224882 3.355214 4.111651 36 H 2.447843 7.243659 10.599967 6.037766 6.842571 37 H 4.419288 8.733899 11.357530 6.574278 7.300165 38 H 6.766170 10.809378 12.671089 7.978606 8.805068 39 H 7.118205 9.740367 9.732111 5.787340 7.455097 40 H 4.921862 7.361184 7.946805 3.611288 5.605621 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868623 4.502815 2.595313 5.989788 6.112964 43 H 7.363306 2.554621 4.507585 5.765148 5.436237 44 H 4.147525 2.310566 6.148630 3.359227 2.072242 45 H 3.493714 3.840099 6.765678 2.719868 2.043211 46 H 4.204667 4.648924 5.471710 2.621514 5.175843 47 H 3.462416 4.386884 6.570151 3.939621 5.954464 48 H 4.608782 3.468562 4.877590 3.357375 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440218 6.428847 0.000000 9 N 9.174338 11.262382 7.627446 0.000000 10 C 1.320809 1.357195 5.733704 9.949309 0.000000 11 C 2.201495 1.321381 5.661955 11.333859 2.085490 12 C 2.431348 3.599747 3.369474 10.035820 3.469844 13 C 3.294090 4.408525 2.965741 10.002563 4.286391 14 C 4.606000 5.890927 2.475702 10.044541 5.723484 15 C 5.733884 6.924719 3.169292 10.357382 6.776259 16 C 4.709297 6.425947 1.304314 8.888201 5.980359 17 C 6.026526 8.034769 2.305408 7.756074 7.342365 18 C 5.239047 7.363636 1.377528 6.858527 6.544706 19 C 8.241515 10.387398 6.482331 1.162447 9.101434 20 C 5.627305 7.864376 2.461130 5.389823 6.850502 21 C 6.544098 8.796162 3.730666 4.829841 7.723896 22 C 7.267393 9.518112 4.875007 3.508291 8.339665 23 C 7.187731 9.398200 5.085757 2.591224 8.166598 24 C 6.361168 8.529456 4.248292 3.509031 7.341420 25 C 5.528399 7.723703 2.867701 4.831146 6.642207 26 C 4.020002 4.364047 4.422005 11.336536 4.649135 27 C 4.392746 4.472603 5.178355 11.502852 4.771710 28 C 5.477233 5.047318 6.527626 12.816210 5.617884 29 C 6.168871 5.503003 7.202514 13.906879 6.291043 30 C 5.910124 5.410784 6.683837 13.779430 6.198043 31 C 4.904441 4.860907 5.358900 12.560480 5.426600 32 H 2.100158 2.150233 6.354114 9.653384 1.081882 33 H 3.230263 2.148814 6.155138 12.277585 3.145609 34 H 3.250708 5.033385 1.907765 8.156680 4.390515 35 H 5.082884 6.124311 3.320606 10.941213 6.138535 36 H 6.896285 8.924523 3.349373 7.712742 8.196457 37 H 6.915953 9.122332 4.071961 5.633675 8.120354 38 H 8.100601 10.332373 5.833650 3.490684 9.141674 39 H 6.617907 8.673066 4.888214 3.492412 7.477283 40 H 5.113298 7.202456 2.520616 5.645557 6.203597 41 H 4.183796 4.542667 4.921154 10.694487 4.576743 42 H 7.116251 6.228508 8.275874 14.908422 7.115893 43 H 6.706906 6.081045 7.445289 14.692671 6.967101 44 H 3.259194 3.956109 4.080548 10.965836 4.116205 45 H 2.519578 4.185866 2.760087 9.209524 3.748494 46 H 5.634112 6.957494 2.985750 9.629457 6.661384 47 H 6.633650 7.914405 3.468598 10.539648 7.738007 48 H 6.077363 6.932111 4.175954 11.318642 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379103 1.552353 0.000000 14 C 4.787495 2.541779 1.563910 0.000000 15 C 5.882682 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965540 2.519060 1.503228 2.479231 17 C 7.206662 4.782634 4.811804 3.912257 4.669385 18 C 6.668399 4.379642 4.264187 3.667534 4.343078 19 C 10.372486 8.959372 8.919461 8.913838 9.256534 20 C 7.384584 5.359471 5.276392 4.929842 5.474042 21 C 8.377911 6.405228 6.523173 6.142304 6.763318 22 C 9.257132 7.483776 7.588835 7.339874 7.878812 23 C 9.254710 7.671061 7.620575 7.537462 7.927696 24 C 8.365560 6.824816 6.588394 6.593492 6.867869 25 C 7.388097 5.626443 5.333167 5.231908 5.558164 26 C 3.299407 2.514435 1.523585 2.534723 2.994949 27 C 3.722139 3.582388 2.532631 3.619746 3.661450 28 C 4.383965 4.722564 3.806927 4.766822 4.654223 29 C 4.687386 5.081692 4.350804 5.121835 5.093492 30 C 4.352954 4.392765 3.848346 4.420319 4.634652 31 C 3.662047 3.108387 2.562023 3.123648 3.613940 32 H 3.130444 4.456586 5.211671 6.627662 7.626977 33 H 1.081165 2.856222 3.584175 4.860734 5.903626 34 H 4.393271 2.660801 1.921889 2.471306 3.063472 35 H 4.900336 2.736177 2.167519 1.093514 2.153952 36 H 8.125339 5.740504 5.871095 4.948551 5.668969 37 H 8.623909 6.561528 6.817021 6.309168 7.040499 38 H 10.096940 8.346807 8.551707 8.271200 8.857168 39 H 8.612446 7.280068 6.928678 7.069279 7.210584 40 H 6.834717 5.136241 4.614419 4.607198 4.787148 41 H 4.015265 3.823539 2.724450 3.859963 3.813354 42 H 5.519592 6.129675 5.434664 6.172695 6.057652 43 H 4.999087 5.073584 4.697649 5.095491 5.347862 44 H 2.719964 1.091225 2.188401 2.810796 4.221646 45 H 3.299896 1.091403 2.176379 2.732220 4.175424 46 H 6.066968 4.219815 2.782664 2.168291 1.092490 47 H 6.834409 4.707280 3.511177 2.170260 1.092926 48 H 5.862725 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735160 6.607234 5.696085 0.000000 20 C 3.594632 2.534365 1.468797 4.227377 0.000000 21 C 4.719493 3.025834 2.501382 3.715933 1.402368 22 C 5.975369 4.403255 3.772267 2.451103 2.423349 23 C 6.322745 5.203358 4.267316 1.428777 2.798600 24 C 5.541041 4.942158 3.762421 2.451260 2.423765 25 C 4.157946 3.762344 2.485221 3.716716 1.401771 26 C 3.860733 6.240688 5.749561 10.282116 6.756335 27 C 4.868423 7.230354 6.545454 10.513792 7.360893 28 C 6.122770 8.523083 7.898119 11.848206 8.740506 29 C 6.573662 8.983875 8.545985 12.899222 9.539434 30 C 5.869055 8.214320 7.959009 12.720564 9.088492 31 C 4.527718 6.852616 6.606895 11.480718 7.760636 32 H 6.766114 7.943264 7.057156 8.899328 7.152658 33 H 5.721518 7.617170 7.213848 11.286210 8.078245 34 H 2.424906 4.172535 3.157306 7.094214 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489616 1.080623 2.215164 6.603752 2.939187 37 H 4.825981 2.737701 2.728290 4.581595 2.162591 38 H 6.863053 5.066330 4.646345 2.673804 3.406755 39 H 6.183248 5.881574 4.632049 2.674478 3.407269 40 H 3.779531 4.033428 2.685732 4.591233 2.151710 41 H 4.885281 7.126424 6.265726 9.748419 6.894352 42 H 7.638045 10.050782 9.622580 13.916739 10.609860 43 H 6.514815 8.776116 8.661956 13.615661 9.866202 44 H 3.377424 5.133807 5.001925 9.873142 6.122225 45 H 2.553698 3.920507 3.531717 8.119370 4.475494 46 H 2.763881 4.792077 4.182825 8.565707 5.078426 47 H 2.689417 4.480485 4.393015 9.429876 5.578910 48 H 3.434331 5.703760 5.399355 10.233991 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030422 9.070764 9.022840 7.913564 6.703425 27 C 8.694158 9.600946 9.353263 8.130408 7.046327 28 C 10.076926 10.983896 10.711874 9.467224 8.407694 29 C 10.839541 11.846160 11.700410 10.510440 9.369568 30 C 10.323194 11.429802 11.446944 10.351641 9.121705 31 C 8.969746 10.100230 10.178811 9.135888 7.874116 32 H 7.935204 8.383751 8.106439 7.335269 6.827173 33 H 9.098200 10.062431 10.118103 9.212621 8.155038 34 H 5.102201 5.996353 5.841030 4.723063 3.529179 35 H 6.800772 8.069986 8.397526 7.540883 6.166317 36 H 2.928342 4.248930 5.272116 5.286890 4.290634 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245254 9.037391 8.658450 7.383530 6.400768 42 H 11.916858 12.912438 12.737796 11.527261 10.408370 43 H 11.054520 12.213330 12.313457 11.264030 10.001461 44 H 7.089016 8.246132 8.555587 7.777373 6.541494 45 H 5.419103 6.517975 6.812553 6.091525 4.901732 46 H 6.433545 7.420463 7.299714 6.144550 4.914748 47 H 6.774019 7.930240 8.086155 7.123674 5.812296 48 H 7.826135 8.928376 8.927826 7.816184 6.534722 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395641 1.384988 32 H 5.618990 5.602808 6.421535 7.185083 7.198455 33 H 3.146078 3.667094 4.075675 4.067806 3.593461 34 H 3.193408 3.609349 4.993883 5.875531 5.631759 35 H 2.762015 4.039579 4.996675 5.053267 4.100211 36 H 7.294854 8.306588 9.594204 10.024417 9.210162 37 H 8.335637 9.140585 10.510348 11.159316 10.518521 38 H 10.050157 10.625895 12.011042 12.843914 12.381450 39 H 8.135224 8.167002 9.449483 10.585191 10.568432 40 H 5.882185 6.108498 7.447431 8.458399 8.302558 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740961 3.990382 4.928778 4.984979 4.050226 45 H 3.459902 4.486614 5.711445 6.135110 5.431131 46 H 3.321369 3.651569 4.732847 5.438477 5.221479 47 H 4.004155 4.723185 5.635491 5.956701 5.402652 48 H 2.662885 3.187416 3.923986 4.232601 3.845223 31 32 33 34 35 31 C 0.000000 32 H 6.464832 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021884 4.968847 0.000000 35 H 2.829144 7.117637 4.768020 3.475605 0.000000 36 H 7.850467 8.748191 8.540528 5.215072 5.204980 37 H 9.141696 8.398249 9.278331 5.632231 6.814781 38 H 11.035837 9.143766 10.905490 7.020976 8.938986 39 H 9.430127 7.381765 9.485226 5.010827 8.078693 40 H 7.114350 6.455685 7.563645 2.741091 5.624212 41 H 3.368866 5.263966 4.229956 3.170420 4.520192 42 H 3.389600 7.965386 4.834792 6.929699 6.060200 43 H 2.135722 7.988044 4.097724 6.552744 4.572314 44 H 2.805733 5.153782 2.678450 3.641382 2.557887 45 H 4.104096 4.598004 3.787159 2.554562 3.024524 46 H 4.246291 7.404455 6.242991 2.640666 3.062152 47 H 4.424731 8.586372 6.822067 3.872557 2.512544 48 H 3.062976 7.870786 5.724495 3.738018 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305637 0.000000 38 H 4.708100 2.456809 0.000000 39 H 6.301468 4.958980 4.305259 0.000000 40 H 4.763232 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802554 10.084105 7.318176 5.417802 42 H 11.087426 12.242457 13.915490 11.560517 9.477051 43 H 9.722759 11.166629 13.133735 11.533061 9.224074 44 H 6.024535 7.103938 9.055513 8.290757 6.096769 45 H 4.825712 5.525468 7.338689 6.660985 4.587070 46 H 5.803489 6.868666 8.445224 6.372318 4.036939 47 H 5.371183 6.958345 8.858528 7.543598 5.157128 48 H 6.700479 8.105889 9.917546 8.081695 5.697171 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476569 5.984925 4.528546 0.000000 45 H 4.562658 7.194098 6.082349 1.772484 0.000000 46 H 3.490582 6.393721 6.056798 4.762205 4.403495 47 H 4.891595 6.870752 5.982617 4.904766 4.822387 48 H 3.550468 5.129574 4.542709 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9692338204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000040 0.000010 -0.000018 Rot= 1.000000 -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000000409 0.000000300 2 9 0.000000385 0.000000956 0.000000555 3 9 -0.000000156 0.000000540 -0.000000058 4 8 0.000000027 -0.000000001 -0.000000218 5 7 0.000000529 -0.000000201 0.000000634 6 7 0.000000380 -0.000000245 0.000000266 7 7 0.000001198 -0.000000229 0.000000525 8 7 -0.000000117 0.000000001 -0.000000308 9 7 -0.000000494 -0.000001926 -0.000001104 10 6 0.000000626 -0.000000752 0.000000371 11 6 0.000000476 -0.000000296 0.000000698 12 6 0.000000612 0.000000176 0.000000280 13 6 0.000000025 0.000000588 0.000000107 14 6 -0.000000158 0.000000330 0.000000042 15 6 -0.000000482 0.000000823 -0.000000102 16 6 -0.000000195 0.000000367 0.000000197 17 6 -0.000000177 0.000000177 -0.000000118 18 6 -0.000000158 -0.000000152 -0.000000198 19 6 -0.000000360 -0.000001631 -0.000000866 20 6 -0.000000189 -0.000000538 -0.000000484 21 6 -0.000000161 -0.000000760 -0.000000299 22 6 -0.000000136 -0.000001159 -0.000000552 23 6 -0.000000310 -0.000001309 -0.000000669 24 6 -0.000000417 -0.000001044 -0.000000666 25 6 -0.000000349 -0.000000667 -0.000000615 26 6 0.000000065 0.000000498 0.000000175 27 6 -0.000000110 0.000000438 0.000000118 28 6 -0.000000239 0.000000726 0.000000187 29 6 0.000000101 0.000000968 0.000000330 30 6 0.000000133 0.000001089 0.000000608 31 6 0.000000059 0.000000924 0.000000448 32 1 0.000000791 -0.000000894 0.000000336 33 1 0.000000715 0.000000348 0.000000648 34 1 -0.000000167 -0.000000198 0.000000077 35 1 0.000000027 0.000000827 0.000000280 36 1 -0.000000092 0.000000011 -0.000000039 37 1 -0.000000027 -0.000000675 -0.000000216 38 1 -0.000000146 -0.000001285 -0.000000553 39 1 -0.000000529 -0.000001170 -0.000000879 40 1 -0.000000405 -0.000000548 -0.000000540 41 1 -0.000000224 0.000000214 -0.000000083 42 1 0.000000009 0.000001163 0.000000407 43 1 0.000000256 0.000001361 0.000000667 44 1 0.000000528 0.000000392 0.000000624 45 1 0.000000415 0.000000022 0.000000279 46 1 -0.000000565 0.000000529 -0.000000310 47 1 -0.000000570 0.000000884 -0.000000194 48 1 -0.000000468 0.000000922 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000069 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= -3.50D-11 DEPred=-3.28D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00178 0.00307 0.00325 0.00410 0.00719 Eigenvalues --- 0.00824 0.00958 0.01102 0.01416 0.01640 Eigenvalues --- 0.01808 0.01923 0.02054 0.02069 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02259 0.02263 0.02277 0.02296 0.02423 Eigenvalues --- 0.02492 0.02503 0.03229 0.04644 0.04703 Eigenvalues --- 0.04899 0.05125 0.05498 0.05559 0.05596 Eigenvalues --- 0.05730 0.05999 0.06742 0.06883 0.07371 Eigenvalues --- 0.07441 0.08555 0.08591 0.09835 0.12778 Eigenvalues --- 0.15201 0.15572 0.15770 0.15884 0.15959 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16078 0.16180 0.16975 0.18517 Eigenvalues --- 0.19003 0.19384 0.20838 0.22014 0.22093 Eigenvalues --- 0.22420 0.22977 0.23258 0.23487 0.23975 Eigenvalues --- 0.24416 0.24677 0.24868 0.24939 0.25036 Eigenvalues --- 0.25118 0.25340 0.25814 0.26221 0.27415 Eigenvalues --- 0.27852 0.29583 0.29827 0.30301 0.31301 Eigenvalues --- 0.32779 0.33633 0.34434 0.34501 0.34514 Eigenvalues --- 0.34625 0.34707 0.34800 0.35339 0.35416 Eigenvalues --- 0.35424 0.35471 0.35491 0.35501 0.35665 Eigenvalues --- 0.35765 0.35967 0.36037 0.36547 0.36910 Eigenvalues --- 0.40254 0.40309 0.41098 0.42123 0.42458 Eigenvalues --- 0.43004 0.44626 0.45511 0.45945 0.46753 Eigenvalues --- 0.46877 0.46977 0.47596 0.47765 0.48093 Eigenvalues --- 0.48335 0.49040 0.49227 0.50943 0.51565 Eigenvalues --- 0.52569 0.54038 0.54363 0.56628 0.59628 Eigenvalues --- 0.63389 0.67932 1.26558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.47766055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78379402D-03 Quartic linear search produced a step of -0.23392. Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 -0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 -0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 -0.00000 0.00000 -0.00000 2.06533 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 0.00000 2.59100 R30 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 -0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 -0.00000 0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 -0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 -0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 -0.00000 0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 -0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 -0.00000 0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A17 1.85902 -0.00000 -0.00000 0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A19 1.91256 0.00000 -0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 -0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 -0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 0.00000 -0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 -0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 -0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 -0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 -0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 -0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 -0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 -0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 -0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 -0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 -0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 -0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 -0.00000 0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 0.00000 2.24907 A45 1.98996 0.00000 -0.00000 0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 -0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09301 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 -0.00000 0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 -0.00000 0.00000 2.09866 A53 2.07590 -0.00000 -0.00000 0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 0.00000 2.09007 A55 2.09950 -0.00000 -0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 -0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 0.00000 2.09520 A59 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 -0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 -0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 -0.00000 -0.00000 0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 -0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 -0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 -0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 -0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 -0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 -0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 -0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 -0.00000 -0.00000 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11291 0.00000 -0.00000 0.00000 0.00000 -3.11291 D5 1.27735 0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 -0.00000 -0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92673 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 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0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.242775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976202 6.694757 2 9 0 -1.996080 10.814592 2.800345 3 9 0 2.385686 9.362140 -0.037210 4 8 0 1.081146 8.426673 4.478197 5 7 0 1.112108 11.203155 5.091039 6 7 0 2.121031 10.930784 5.943327 7 7 0 2.693644 12.620118 4.554219 8 7 0 -0.489477 7.380928 6.490348 9 7 0 3.765175 4.212908 11.971179 10 6 0 3.042572 11.805258 5.581950 11 6 0 1.470591 12.207293 4.271792 12 6 0 -0.110445 10.433796 5.115701 13 6 0 -0.055376 9.193663 4.183586 14 6 0 -1.352717 8.342370 4.378583 15 6 0 -1.365402 7.118357 3.455837 16 6 0 -1.475688 7.893878 5.808068 17 6 0 -2.183920 7.277321 8.050166 18 6 0 -0.864559 7.032001 7.769076 19 6 0 2.980335 4.693053 11.260709 20 6 0 0.123024 6.437687 8.679480 21 6 0 -0.115265 6.361016 10.059327 22 6 0 0.815524 5.787458 10.908890 23 6 0 2.015226 5.282801 10.387687 24 6 0 2.268774 5.360746 9.012033 25 6 0 1.328227 5.933662 8.171144 26 6 0 0.068232 9.646936 2.734250 27 6 0 1.184639 9.290391 1.977408 28 6 0 1.298777 9.721238 0.664974 29 6 0 0.334493 10.506843 0.054052 30 6 0 -0.784001 10.869558 0.796810 31 6 0 -0.896209 10.438669 2.108273 32 1 0 3.999155 11.859990 6.084366 33 1 0 0.817707 12.603268 3.506375 34 1 0 0.899807 7.981501 5.328988 35 1 0 -2.211588 8.976503 4.141966 36 1 0 -2.733930 7.069878 8.956920 37 1 0 -1.029134 6.767897 10.479561 38 1 0 0.623863 5.735085 11.975158 39 1 0 3.197240 4.970113 8.609478 40 1 0 1.519152 5.987788 7.105227 41 1 0 1.957981 8.676795 2.422374 42 1 0 0.457849 10.824873 -0.975031 43 1 0 -1.571145 11.482246 0.371403 44 1 0 -0.941241 11.084625 4.838264 45 1 0 -0.252082 10.109403 6.148110 46 1 0 -0.484084 6.498931 3.637842 47 1 0 -2.259482 6.516001 3.635492 48 1 0 -1.365066 7.426618 2.407471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709988 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440888 3.880605 5.595558 2.843481 0.000000 6 N 5.929255 5.180970 6.188498 3.081970 1.348521 7 N 7.626375 5.322548 5.638304 4.493429 2.190254 8 N 2.553723 5.260801 7.402754 2.758476 4.374078 9 N 9.342940 12.683789 13.138455 9.005810 10.160643 10 C 7.209994 5.840099 6.162409 4.059594 2.080916 11 C 6.591074 4.015294 5.244024 3.806226 1.344607 12 C 4.083918 3.010232 5.825084 2.419679 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712596 3.806518 5.595230 2.956773 5.049506 16 C 1.734743 4.224663 7.157742 2.930841 4.261706 17 C 1.713114 6.333103 9.520159 4.973995 5.918818 18 C 2.540691 6.346386 8.771074 4.069492 5.336443 19 C 8.183346 11.567874 12.239156 7.971781 9.161688 20 C 3.979760 7.629687 9.468514 4.746034 6.046890 21 C 4.695409 8.721503 10.825967 6.070201 7.045327 22 C 6.069393 9.946140 11.621569 6.956279 7.953938 23 C 6.759369 10.210732 11.200747 6.758588 7.995042 24 C 6.292595 9.301532 9.895131 5.600539 7.130625 25 C 4.977806 7.982480 8.958223 4.462512 6.107481 26 C 5.260606 2.372589 3.623905 2.357199 3.010971 27 C 6.418349 3.621794 2.346560 2.647766 3.654945 28 C 7.588037 4.075698 1.342902 4.032856 4.671292 29 C 7.834919 3.615025 2.350759 4.945468 5.144003 30 C 6.921816 2.342287 3.607605 4.795735 4.706051 31 C 5.601526 1.352775 4.066060 3.684372 3.676230 32 H 7.996739 6.915237 6.805603 4.783536 3.123007 33 H 6.773481 3.408113 5.051778 4.296253 2.134982 34 H 4.098492 4.775626 5.736731 0.977193 3.237398 35 H 2.843256 2.285818 6.224882 3.355214 4.111651 36 H 2.447842 7.243668 10.599967 6.037769 6.842589 37 H 4.419287 8.733905 11.357534 6.574283 7.300179 38 H 6.766170 10.809380 12.671090 7.978607 8.805071 39 H 7.118206 9.740357 9.732099 5.787327 7.455066 40 H 4.921863 7.361176 7.946794 3.611273 5.605594 41 H 6.555468 4.510836 2.588858 2.248957 3.770910 42 H 8.868626 4.502815 2.595313 5.989788 6.112966 43 H 7.363313 2.554621 4.507585 5.765148 5.436240 44 H 4.147546 2.310566 6.148630 3.359228 2.072242 45 H 3.493733 3.840098 6.765679 2.719869 2.043210 46 H 4.204658 4.648921 5.471704 2.621513 5.175841 47 H 3.462402 4.386882 6.570147 3.939621 5.954464 48 H 4.608775 3.468559 4.877587 3.357375 5.253585 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428838 0.000000 9 N 9.174316 11.262356 7.627446 0.000000 10 C 1.320809 1.357195 5.733695 9.949281 0.000000 11 C 2.201495 1.321381 5.661948 11.333838 2.085490 12 C 2.431347 3.599747 3.369469 10.035809 3.469843 13 C 3.294089 4.408522 2.965738 10.002557 4.286389 14 C 4.606000 5.890926 2.475702 10.044540 5.723482 15 C 5.733884 6.924714 3.169296 10.357389 6.776255 16 C 4.709298 6.425948 1.304314 8.888202 5.980359 17 C 6.026539 8.034784 2.305408 7.756075 7.342378 18 C 5.239047 7.363638 1.377528 6.858528 6.544706 19 C 8.241495 10.387374 6.482331 1.162447 9.101408 20 C 5.627298 7.864370 2.461130 5.389823 6.850494 21 C 6.544100 8.796166 3.730666 4.829841 7.723898 22 C 7.267390 9.518109 4.875007 3.508292 8.339661 23 C 7.187714 9.398181 5.085758 2.591224 8.166578 24 C 6.361140 8.529425 4.248292 3.509031 7.341387 25 C 5.528376 7.723678 2.867701 4.831146 6.642179 26 C 4.020003 4.364045 4.422002 11.336530 4.649134 27 C 4.392748 4.472598 5.178353 11.502846 4.771708 28 C 5.477236 5.047314 6.527624 12.816204 5.617883 29 C 6.168874 5.503002 7.202511 13.906873 6.291044 30 C 5.910126 5.410785 6.683835 13.779424 6.198045 31 C 4.904443 4.860907 5.358898 12.560475 5.426601 32 H 2.100158 2.150233 6.354104 9.653351 1.081882 33 H 3.230263 2.148814 6.155133 12.277566 3.145609 34 H 3.250704 5.033377 1.907762 8.156675 4.390507 35 H 5.082884 6.124311 3.320606 10.941212 6.138535 36 H 6.896302 8.924544 3.349373 7.712743 8.196476 37 H 6.915966 9.122348 4.071961 5.633675 8.120369 38 H 8.100604 10.332376 5.833650 3.490685 9.141677 39 H 6.617869 8.673022 4.888214 3.492412 7.477237 40 H 5.113264 7.202420 2.520617 5.645557 6.203558 41 H 4.183797 4.542660 4.921151 10.694481 4.576739 42 H 7.116254 6.228507 8.275872 14.908416 7.115895 43 H 6.706908 6.081047 7.445287 14.692665 6.967103 44 H 3.259194 3.956111 4.080545 10.965826 4.116206 45 H 2.519577 4.185867 2.760083 9.209514 3.748494 46 H 5.634111 6.957487 2.985755 9.629466 6.661379 47 H 6.633649 7.914401 3.468604 10.539659 7.738004 48 H 6.077362 6.932106 4.175958 11.318649 6.976896 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379100 1.552353 0.000000 14 C 4.787494 2.541780 1.563910 0.000000 15 C 5.882679 3.914358 2.559821 1.532915 0.000000 16 C 5.444837 2.965543 2.519061 1.503228 2.479230 17 C 7.206677 4.782648 4.811809 3.912257 4.669379 18 C 6.668401 4.379646 4.264188 3.667534 4.343078 19 C 10.372468 8.959362 8.919456 8.913838 9.256541 20 C 7.384579 5.359470 5.276390 4.929842 5.474045 21 C 8.377914 6.405232 6.523174 6.142304 6.763319 22 C 9.257130 7.483777 7.588835 7.339874 7.878815 23 C 9.254695 7.671054 7.620571 7.537462 7.927702 24 C 8.365536 6.824802 6.588386 6.593492 6.867878 25 C 7.388076 5.626431 5.333159 5.231908 5.558171 26 C 3.299405 2.514435 1.523585 2.534723 2.994947 27 C 3.722135 3.582388 2.532631 3.619746 3.661447 28 C 4.383962 4.722564 3.806927 4.766821 4.654219 29 C 4.687385 5.081692 4.350804 5.121834 5.093488 30 C 4.352955 4.392765 3.848346 4.420318 4.634648 31 C 3.662047 3.108387 2.562023 3.123647 3.613937 32 H 3.130444 4.456586 5.211668 6.627660 7.626973 33 H 1.081165 2.856222 3.584173 4.860734 5.903624 34 H 4.393265 2.660799 1.921889 2.471307 3.063475 35 H 4.900337 2.736177 2.167520 1.093514 2.153953 36 H 8.125359 5.740521 5.871101 4.948551 5.668962 37 H 8.623923 6.561540 6.817026 6.309169 7.040497 38 H 10.096944 8.346810 8.551709 8.271200 8.857169 39 H 8.612411 7.280048 6.928666 7.069279 7.210595 40 H 6.834687 5.136223 4.614408 4.607198 4.787158 41 H 4.015260 3.823539 2.724450 3.859962 3.813351 42 H 5.519591 6.129675 5.434664 6.172694 6.057648 43 H 4.999089 5.073584 4.697649 5.095490 5.347858 44 H 2.719965 1.091225 2.188401 2.810798 4.221647 45 H 3.299896 1.091403 2.176379 2.732221 4.175425 46 H 6.066963 4.219815 2.782662 2.168291 1.092490 47 H 6.834407 4.707281 3.511177 2.170260 1.092926 48 H 5.862721 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607234 5.696085 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719493 3.025834 2.501382 3.715933 1.402368 22 C 5.975370 4.403255 3.772267 2.451103 2.423350 23 C 6.322746 5.203358 4.267316 1.428777 2.798600 24 C 5.541042 4.942158 3.762421 2.451260 2.423765 25 C 4.157946 3.762344 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749562 10.282111 6.756334 27 C 4.868423 7.230355 6.545453 10.513786 7.360891 28 C 6.122770 8.523084 7.898119 11.848201 8.740503 29 C 6.573662 8.983878 8.545984 12.899217 9.539432 30 C 5.869055 8.214324 7.959009 12.720559 9.088490 31 C 4.527719 6.852621 6.606896 11.480713 7.760635 32 H 6.766114 7.943277 7.057156 8.899298 7.152649 33 H 5.721522 7.617186 7.213852 11.286193 8.078242 34 H 2.424906 4.172535 3.157304 7.094209 3.769954 35 H 2.118849 4.261692 4.330300 9.796964 5.699564 36 H 3.489616 1.080623 2.215164 6.603753 2.939187 37 H 4.825981 2.737700 2.728290 4.581595 2.162591 38 H 6.863053 5.066329 4.646345 2.673804 3.406755 39 H 6.183249 5.881575 4.632049 2.674478 3.407269 40 H 3.779533 4.033429 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265724 9.748413 6.894349 42 H 7.638045 10.050784 9.622580 13.916734 10.609858 43 H 6.514815 8.776121 8.661957 13.615656 9.866201 44 H 3.377429 5.133823 5.001930 9.873133 6.122225 45 H 2.553702 3.920523 3.531722 8.119361 4.475493 46 H 2.763880 4.792070 4.182824 8.565716 5.078429 47 H 2.689417 4.480476 4.393015 9.429886 5.578914 48 H 3.434330 5.703755 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030423 9.070764 9.022835 7.913556 6.703418 27 C 8.694159 9.600945 9.353258 8.130400 7.046319 28 C 10.076927 10.983896 10.711870 9.467216 8.407686 29 C 10.839542 11.846159 11.700406 10.510432 9.369562 30 C 10.323196 11.429802 11.446940 10.351634 9.121699 31 C 8.969748 10.100230 10.178807 9.135881 7.874110 32 H 7.935205 8.383745 8.106415 7.335232 6.827142 33 H 9.098204 10.062430 10.118090 9.212600 8.155020 34 H 5.102200 5.996352 5.841026 4.723055 3.529170 35 H 6.800772 8.069986 8.397525 7.540882 6.166316 36 H 2.928342 4.248930 5.272117 5.286891 4.290635 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245255 9.037390 8.658446 7.383521 6.400760 42 H 11.916859 12.912438 12.737792 11.527254 10.408363 43 H 11.054521 12.213330 12.313453 11.264024 10.001455 44 H 7.089021 8.246133 8.555581 7.777361 6.541484 45 H 5.419108 6.517976 6.812546 6.091511 4.901720 46 H 6.433546 7.420466 7.299721 6.144560 4.914757 47 H 6.774019 7.930243 8.086164 7.123686 5.812307 48 H 7.826136 8.928378 8.927831 7.816192 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618989 5.602807 6.421535 7.185084 7.198457 33 H 3.146075 3.667089 4.075670 4.067803 3.593460 34 H 3.193408 3.609350 4.993884 5.875532 5.631760 35 H 2.762015 4.039579 4.996675 5.053267 4.100211 36 H 7.294859 8.306590 9.594206 10.024420 9.210167 37 H 8.335642 9.140590 10.510352 11.159321 10.518526 38 H 10.050159 10.625896 12.011044 12.843916 12.381452 39 H 8.135212 8.166990 9.449471 10.585180 10.568421 40 H 5.882174 6.108486 7.447420 8.458389 8.302549 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740961 3.990382 4.928778 4.984979 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321365 3.651564 4.732842 5.438472 5.221474 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187413 3.923982 4.232596 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464833 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021876 4.968842 0.000000 35 H 2.829144 7.117636 4.768021 3.475605 0.000000 36 H 7.850473 8.748210 8.540549 5.215073 5.204982 37 H 9.141701 8.398265 9.278346 5.632234 6.814782 38 H 11.035839 9.143768 10.905494 7.020976 8.938986 39 H 9.430117 7.381712 9.485194 5.010816 8.078692 40 H 7.114341 6.455643 7.563619 2.741077 5.624212 41 H 3.368866 5.263963 4.229950 3.170421 4.520191 42 H 3.389600 7.965388 4.834789 6.929700 6.060200 43 H 2.135722 7.988046 4.097726 6.552745 4.572314 44 H 2.805733 5.153783 2.678452 3.641380 2.557888 45 H 4.104096 4.598004 3.787160 2.554560 3.024523 46 H 4.246288 7.404449 6.242986 2.640670 3.062152 47 H 4.424729 8.586369 6.822066 3.872560 2.512544 48 H 3.062972 7.870782 5.724491 3.738021 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305636 0.000000 38 H 4.708100 2.456809 0.000000 39 H 6.301469 4.958980 4.305259 0.000000 40 H 4.763233 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802557 10.084107 7.318164 5.417789 42 H 11.087429 12.242461 13.915491 11.560506 9.477042 43 H 9.722765 11.166634 13.133737 11.533051 9.224066 44 H 6.024554 7.103950 9.055517 8.290739 6.096754 45 H 4.825732 5.525481 7.338693 6.660966 4.587052 46 H 5.803479 6.868664 8.445226 6.372331 4.036952 47 H 5.371170 6.958340 8.858529 7.543615 5.157145 48 H 6.700472 8.105887 9.917547 8.081705 5.697179 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984925 4.528546 0.000000 45 H 4.562659 7.194098 6.082349 1.772483 0.000000 46 H 3.490578 6.393716 6.056794 4.762205 4.403496 47 H 4.891592 6.870748 5.982614 4.904768 4.822389 48 H 3.550465 5.129569 4.542704 4.412415 4.735869 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694085635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000005 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2450 1406. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2281 256. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000487 0.000000100 2 9 0.000000298 0.000000993 0.000000593 3 9 -0.000000238 0.000000570 0.000000003 4 8 -0.000000078 0.000000016 -0.000000051 5 7 0.000000577 0.000000106 0.000000390 6 7 0.000000601 -0.000000502 0.000000391 7 7 0.000000684 -0.000000337 0.000000516 8 7 -0.000000233 -0.000000083 -0.000000115 9 7 -0.000000453 -0.000001945 -0.000001054 10 6 0.000000737 -0.000000668 0.000000482 11 6 0.000000760 -0.000000087 0.000000494 12 6 0.000000356 0.000000074 0.000000357 13 6 0.000000022 0.000000340 0.000000113 14 6 -0.000000102 0.000000586 0.000000114 15 6 -0.000000461 0.000000714 -0.000000136 16 6 -0.000000114 0.000000328 -0.000000029 17 6 0.000000023 0.000000131 0.000000001 18 6 -0.000000111 -0.000000225 -0.000000142 19 6 -0.000000309 -0.000001698 -0.000000823 20 6 -0.000000226 -0.000000514 -0.000000380 21 6 -0.000000143 -0.000000828 -0.000000434 22 6 -0.000000263 -0.000001046 -0.000000532 23 6 -0.000000353 -0.000001259 -0.000000775 24 6 -0.000000436 -0.000001075 -0.000000801 25 6 -0.000000363 -0.000000612 -0.000000498 26 6 0.000000033 0.000000555 0.000000237 27 6 -0.000000100 0.000000454 0.000000077 28 6 -0.000000086 0.000000657 0.000000155 29 6 0.000000015 0.000001001 0.000000360 30 6 0.000000156 0.000001101 0.000000506 31 6 0.000000163 0.000000896 0.000000469 32 1 0.000000790 -0.000000906 0.000000345 33 1 0.000000770 0.000000243 0.000000757 34 1 -0.000000119 -0.000000075 -0.000000174 35 1 0.000000007 0.000000812 0.000000293 36 1 -0.000000057 0.000000051 -0.000000020 37 1 -0.000000008 -0.000000636 -0.000000212 38 1 -0.000000112 -0.000001266 -0.000000518 39 1 -0.000000526 -0.000001211 -0.000000872 40 1 -0.000000424 -0.000000578 -0.000000557 41 1 -0.000000191 0.000000208 -0.000000099 42 1 0.000000014 0.000001158 0.000000416 43 1 0.000000262 0.000001349 0.000000687 44 1 0.000000531 0.000000428 0.000000581 45 1 0.000000387 -0.000000060 0.000000341 46 1 -0.000000588 0.000000519 -0.000000322 47 1 -0.000000578 0.000000900 -0.000000164 48 1 -0.000000477 0.000000933 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000026 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 1.59D-11 DEPred=-1.24D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00187 0.00296 0.00325 0.00407 0.00710 Eigenvalues --- 0.00825 0.00960 0.01109 0.01413 0.01640 Eigenvalues --- 0.01808 0.01922 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02259 0.02263 0.02277 0.02296 0.02426 Eigenvalues --- 0.02491 0.02503 0.03231 0.04646 0.04700 Eigenvalues --- 0.04929 0.05131 0.05495 0.05557 0.05598 Eigenvalues --- 0.05749 0.06005 0.06744 0.06892 0.07375 Eigenvalues --- 0.07439 0.08528 0.08598 0.09848 0.12769 Eigenvalues --- 0.15176 0.15577 0.15781 0.15888 0.15960 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16078 0.16170 0.16950 0.18567 Eigenvalues --- 0.19022 0.19383 0.20860 0.22014 0.22181 Eigenvalues --- 0.22484 0.22976 0.23258 0.23498 0.23969 Eigenvalues --- 0.24431 0.24680 0.24867 0.24939 0.25035 Eigenvalues --- 0.25123 0.25340 0.25808 0.26273 0.27388 Eigenvalues --- 0.27835 0.29584 0.29824 0.30263 0.31302 Eigenvalues --- 0.32789 0.33624 0.34449 0.34505 0.34523 Eigenvalues --- 0.34645 0.34707 0.34800 0.35340 0.35417 Eigenvalues --- 0.35426 0.35469 0.35492 0.35501 0.35667 Eigenvalues --- 0.35780 0.35967 0.36038 0.36536 0.36929 Eigenvalues --- 0.40217 0.40287 0.41134 0.42140 0.42454 Eigenvalues --- 0.43003 0.44636 0.45509 0.45990 0.46753 Eigenvalues --- 0.46868 0.46974 0.47595 0.47760 0.48090 Eigenvalues --- 0.48323 0.49014 0.49226 0.50926 0.51597 Eigenvalues --- 0.52611 0.54035 0.54375 0.56601 0.59627 Eigenvalues --- 0.63335 0.67930 1.26574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.24766697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87394492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.117051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976225 6.694766 2 9 0 -1.996084 10.814589 2.800340 3 9 0 2.385683 9.362134 -0.037212 4 8 0 1.081146 8.426679 4.478198 5 7 0 1.112108 11.203158 5.091037 6 7 0 2.121022 10.930793 5.943338 7 7 0 2.693654 12.620109 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212892 11.971173 10 6 0 3.042569 11.805261 5.581960 11 6 0 1.470602 12.207285 4.271782 12 6 0 -0.110447 10.433802 5.115697 13 6 0 -0.055377 9.193667 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455843 16 6 0 -1.475686 7.893884 5.808071 17 6 0 -2.183914 7.277343 8.050175 18 6 0 -0.864557 7.032010 7.769080 19 6 0 2.980334 4.693041 11.260704 20 6 0 0.123025 6.437690 8.679482 21 6 0 -0.115276 6.360988 10.059325 22 6 0 0.815512 5.787426 10.908886 23 6 0 2.015226 5.282794 10.387685 24 6 0 2.268786 5.360769 9.012035 25 6 0 1.328240 5.933689 8.171148 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721232 0.664971 29 6 0 0.334489 10.506835 0.054047 30 6 0 -0.784005 10.869551 0.796805 31 6 0 -0.896212 10.438665 2.108269 32 1 0 3.999148 11.859996 6.084385 33 1 0 0.817726 12.603253 3.506354 34 1 0 0.899807 7.981506 5.328988 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733922 7.069911 8.956932 37 1 0 -1.029155 6.767847 10.479560 38 1 0 0.623841 5.735028 11.975151 39 1 0 3.197261 4.970155 8.609481 40 1 0 1.519174 5.987838 7.105234 41 1 0 1.957980 8.676795 2.422374 42 1 0 0.457844 10.824861 -0.975037 43 1 0 -1.571150 11.482236 0.371396 44 1 0 -0.941241 11.084632 4.838255 45 1 0 -0.252088 10.109411 6.148106 46 1 0 -0.484084 6.498932 3.637847 47 1 0 -2.259481 6.516001 3.635501 48 1 0 -1.365069 7.426615 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915337 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440874 3.880610 5.595561 2.843478 0.000000 6 N 5.929235 5.180975 6.188515 3.081975 1.348521 7 N 7.626362 5.322558 5.638303 4.493419 2.190254 8 N 2.553722 5.260803 7.402755 2.758478 4.374081 9 N 9.342941 12.683796 13.138456 9.005814 10.160652 10 C 7.209976 5.840108 6.162424 4.059592 2.080916 11 C 6.591064 4.015302 5.244014 3.806214 1.344607 12 C 4.083907 3.010233 5.825085 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712602 3.806517 5.595232 2.956775 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333101 9.520158 4.973994 5.918808 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567880 12.239157 7.971785 9.161696 20 C 3.979761 7.629691 9.468514 4.746036 6.046893 21 C 4.695408 8.721517 10.825975 6.070213 7.045351 22 C 6.069392 9.946153 11.621577 6.956290 7.953961 23 C 6.759370 10.210738 11.200747 6.758591 7.995049 24 C 6.292596 9.301528 9.895123 5.600533 7.130613 25 C 4.977808 7.982474 8.958215 4.462503 6.107463 26 C 5.260603 2.372589 3.623905 2.357199 3.010975 27 C 6.418347 3.621795 2.346560 2.647766 3.654948 28 C 7.588036 4.075698 1.342902 4.032856 4.671296 29 C 7.834917 3.615025 2.350759 4.945468 5.144008 30 C 6.921813 2.342287 3.607605 4.795735 4.706057 31 C 5.601522 1.352775 4.066060 3.684372 3.676235 32 H 7.996718 6.915246 6.805625 4.783538 3.123007 33 H 6.773477 3.408123 5.051752 4.296236 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285817 6.224883 3.355215 4.111651 36 H 2.447842 7.243663 10.599966 6.037767 6.842574 37 H 4.419286 8.733928 11.357550 6.574301 7.300217 38 H 6.766168 10.809399 12.671103 7.978622 8.805105 39 H 7.118208 9.740347 9.732083 5.787313 7.455041 40 H 4.921866 7.361160 7.946776 3.611250 5.605556 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112972 43 H 7.363309 2.554622 4.507585 5.765148 5.436246 44 H 4.147538 2.310566 6.148627 3.359227 2.072243 45 H 3.493717 3.840096 6.765680 2.719870 2.043210 46 H 4.204665 4.648920 5.471705 2.621515 5.175840 47 H 3.462411 4.386882 6.570149 3.939622 5.954464 48 H 4.608780 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174324 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949285 0.000000 11 C 2.201495 1.321381 5.661949 11.333843 2.085491 12 C 2.431347 3.599747 3.369476 10.035821 3.469843 13 C 3.294094 4.408520 2.965741 10.002562 4.286391 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733887 6.924712 3.169293 10.357383 6.776257 16 C 4.709291 6.425943 1.304314 8.888202 5.980353 17 C 6.026520 8.034771 2.305407 7.756076 7.342360 18 C 5.239039 7.363631 1.377528 6.858528 6.544697 19 C 8.241502 10.387376 6.482331 1.162447 9.101411 20 C 5.627296 7.864366 2.461130 5.389824 6.850489 21 C 6.544119 8.796187 3.730669 4.829841 7.723917 22 C 7.267410 9.518130 4.875009 3.508292 8.339679 23 C 7.187719 9.398181 5.085758 2.591224 8.166578 24 C 6.361124 8.529401 4.248289 3.509031 7.341364 25 C 5.528354 7.723650 2.867697 4.831147 6.642151 26 C 4.020014 4.364046 4.422004 11.336534 4.649143 27 C 4.392762 4.472596 5.178354 11.502848 4.771719 28 C 5.477252 5.047316 6.527625 12.816206 5.617898 29 C 6.168889 5.503009 7.202513 13.906876 6.291060 30 C 5.910139 5.410795 6.683837 13.779428 6.198059 31 C 4.904453 4.860915 5.358900 12.560480 5.426612 32 H 2.100158 2.150233 6.354101 9.653353 1.081882 33 H 3.230263 2.148814 6.155134 12.277572 3.145609 34 H 3.250706 5.033368 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896278 8.924527 3.349373 7.712746 8.196452 37 H 6.915999 9.122389 4.071968 5.633674 8.120404 38 H 8.100635 10.332412 5.833654 3.490685 9.141709 39 H 6.617841 8.672981 4.888209 3.492413 7.477198 40 H 5.113221 7.202369 2.520608 5.645557 6.203507 41 H 4.183812 4.542652 4.921152 10.694482 4.576748 42 H 7.116270 6.228515 8.275873 14.908418 7.115912 43 H 6.706920 6.081060 7.445289 14.692670 6.967118 44 H 3.259192 3.956113 4.080554 10.965841 4.116205 45 H 2.519574 4.185867 2.760090 9.209529 3.748492 46 H 5.634115 6.957481 2.985752 9.629459 6.661379 47 H 6.633650 7.914399 3.468598 10.539649 7.738004 48 H 6.077370 6.932107 4.175955 11.318644 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965542 2.519061 1.503228 2.479231 17 C 7.206669 4.782642 4.811807 3.912257 4.669382 18 C 6.668399 4.379648 4.264189 3.667534 4.343077 19 C 10.372473 8.959374 8.919461 8.913838 9.256535 20 C 7.384580 5.359476 5.276393 4.929842 5.474041 21 C 8.377939 6.405255 6.523187 6.142308 6.763313 22 C 9.257153 7.483799 7.588847 7.339877 7.878808 23 C 9.254699 7.671064 7.620576 7.537462 7.927697 24 C 8.365517 6.824797 6.588381 6.593489 6.867875 25 C 7.388053 5.626422 5.333152 5.231904 5.558170 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722125 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350803 5.121835 5.093489 30 C 4.352959 4.392765 3.848346 4.420319 4.634648 31 C 3.662051 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211672 6.627660 7.626976 33 H 1.081165 2.856223 3.584164 4.860732 5.903616 34 H 4.393256 2.660801 1.921889 2.471306 3.063474 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125347 5.740512 5.871097 4.948550 5.668966 37 H 8.623966 6.561576 6.817048 6.309177 7.040491 38 H 10.096980 8.346842 8.551726 8.271205 8.857161 39 H 8.612377 7.280034 6.928655 7.069273 7.210593 40 H 6.834642 5.136197 4.614388 4.607190 4.787161 41 H 4.015246 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095490 5.347858 44 H 2.719969 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732217 4.175423 46 H 6.066956 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707280 3.511177 2.170260 1.092926 48 H 5.862718 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025830 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523083 7.898119 11.848203 8.740505 29 C 6.573662 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214322 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480718 7.760637 32 H 6.766106 7.943255 7.057143 8.899298 7.152640 33 H 5.721520 7.617183 7.213853 11.286198 8.078245 34 H 2.424905 4.172534 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939189 37 H 4.825988 2.737693 2.728291 4.581594 2.162592 38 H 6.863057 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776119 8.661959 13.615661 9.866204 44 H 3.377432 5.133821 5.001936 9.873147 6.122235 45 H 2.553698 3.920514 3.531724 8.119376 4.475501 46 H 2.763881 4.792075 4.182824 8.565709 5.078426 47 H 2.689416 4.480480 4.393012 9.429877 5.578908 48 H 3.434331 5.703757 5.399354 10.233992 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022839 7.913550 6.703410 27 C 8.694169 9.600955 9.353260 8.130393 7.046311 28 C 10.076937 10.983905 10.711872 9.467208 8.407678 29 C 10.839554 11.846169 11.700408 10.510425 9.369554 30 C 10.323208 11.429814 11.446944 10.351628 9.121691 31 C 8.969761 10.100242 10.178812 9.135875 7.874103 32 H 7.935220 8.383761 8.106412 7.335206 6.827111 33 H 9.098231 10.062454 10.118095 9.212582 8.154999 34 H 5.102211 5.996362 5.841029 4.723050 3.529162 35 H 6.800777 8.069991 8.397526 7.540879 6.166312 36 H 2.928335 4.248926 5.272120 5.286898 4.290643 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658447 7.383513 6.400751 42 H 11.916870 12.912448 12.737794 11.527247 10.408355 43 H 11.054534 12.213342 12.313457 11.264018 10.001449 44 H 7.089048 8.246159 8.555594 7.777359 6.541478 45 H 5.419135 6.518002 6.812559 6.091510 4.901713 46 H 6.433539 7.420458 7.299716 6.144558 4.914757 47 H 6.774006 7.930229 8.086155 7.123684 5.812308 48 H 7.826132 8.928373 8.927827 7.816189 6.534727 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619001 5.602822 6.421555 7.185105 7.198474 33 H 3.146062 3.667066 4.075647 4.067789 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594204 10.024418 9.210164 37 H 8.335663 9.140608 10.510371 11.159340 10.518547 38 H 10.050175 10.625911 12.011058 12.843932 12.381469 39 H 8.135200 8.166975 9.449456 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458371 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321365 3.651565 4.732842 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464845 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968831 0.000000 35 H 2.829145 7.117637 4.768025 3.475604 0.000000 36 H 7.850470 8.748181 8.540544 5.215072 5.204980 37 H 9.141723 8.398296 9.278391 5.632251 6.814792 38 H 11.035856 9.143798 10.905532 7.020990 8.938993 39 H 9.430105 7.381670 9.485161 5.010805 8.078686 40 H 7.114324 6.455590 7.563576 2.741054 5.624204 41 H 3.368866 5.263977 4.229924 3.170420 4.520192 42 H 3.389600 7.965411 4.834775 6.929699 6.060201 43 H 2.135722 7.988064 4.097728 6.552745 4.572315 44 H 2.805731 5.153782 2.678458 3.641383 2.557890 45 H 4.104094 4.598001 3.787163 2.554564 3.024518 46 H 4.246287 7.404452 6.242974 2.640669 3.062152 47 H 4.424729 8.586370 6.822061 3.872558 2.512545 48 H 3.062972 7.870790 5.724483 3.738021 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708092 2.456807 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802574 10.084120 7.318148 5.417769 42 H 11.087427 12.242480 13.915507 11.560492 9.477025 43 H 9.722761 11.166656 13.133755 11.533039 9.224049 44 H 6.024549 7.103991 9.055552 8.290728 6.096732 45 H 4.825719 5.525520 7.338728 6.660955 4.587028 46 H 5.803486 6.868657 8.445216 6.372330 4.036958 47 H 5.371177 6.958324 8.858512 7.543616 5.157154 48 H 6.700476 8.105884 9.917542 8.081702 5.697180 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393715 6.056792 4.762207 4.403496 47 H 4.891594 6.870749 5.982614 4.904769 4.822386 48 H 3.550468 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694414307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000032 0.000000 0.000004 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2939 2799. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3345 640. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 0.000000482 0.000000180 2 9 0.000000292 0.000001005 0.000000606 3 9 -0.000000248 0.000000565 0.000000009 4 8 -0.000000098 0.000000051 -0.000000115 5 7 0.000000563 -0.000000251 0.000000548 6 7 0.000000465 -0.000000408 0.000000201 7 7 0.000000937 -0.000000297 0.000000580 8 7 -0.000000147 -0.000000031 -0.000000064 9 7 -0.000000497 -0.000001912 -0.000001105 10 6 0.000000718 -0.000000632 0.000000383 11 6 0.000000686 -0.000000079 0.000000673 12 6 0.000000446 0.000000229 0.000000362 13 6 0.000000075 0.000000312 0.000000192 14 6 -0.000000116 0.000000528 0.000000042 15 6 -0.000000464 0.000000752 -0.000000135 16 6 -0.000000044 0.000000338 0.000000104 17 6 -0.000000073 0.000000066 -0.000000040 18 6 -0.000000165 -0.000000102 -0.000000345 19 6 -0.000000195 -0.000001769 -0.000000712 20 6 -0.000000218 -0.000000551 -0.000000355 21 6 -0.000000138 -0.000000743 -0.000000372 22 6 -0.000000241 -0.000001081 -0.000000494 23 6 -0.000000440 -0.000001212 -0.000000793 24 6 -0.000000410 -0.000001069 -0.000000836 25 6 -0.000000367 -0.000000717 -0.000000573 26 6 0.000000020 0.000000548 0.000000232 27 6 -0.000000063 0.000000448 0.000000043 28 6 -0.000000105 0.000000686 0.000000128 29 6 0.000000028 0.000000988 0.000000384 30 6 0.000000177 0.000001101 0.000000511 31 6 0.000000138 0.000000904 0.000000405 32 1 0.000000779 -0.000000911 0.000000324 33 1 0.000000715 0.000000274 0.000000685 34 1 -0.000000158 -0.000000128 -0.000000102 35 1 -0.000000009 0.000000819 0.000000269 36 1 -0.000000044 0.000000021 -0.000000063 37 1 0.000000012 -0.000000624 -0.000000223 38 1 -0.000000093 -0.000001260 -0.000000519 39 1 -0.000000521 -0.000001220 -0.000000854 40 1 -0.000000439 -0.000000569 -0.000000539 41 1 -0.000000199 0.000000198 -0.000000088 42 1 0.000000017 0.000001155 0.000000420 43 1 0.000000264 0.000001351 0.000000695 44 1 0.000000479 0.000000382 0.000000578 45 1 0.000000404 0.000000013 0.000000325 46 1 -0.000000566 0.000000513 -0.000000304 47 1 -0.000000579 0.000000897 -0.000000170 48 1 -0.000000472 0.000000938 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000028 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= -4.68D-11 DEPred=-8.12D-12 R= 5.77D+00 Trust test= 5.77D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00183 0.00292 0.00325 0.00407 0.00709 Eigenvalues --- 0.00829 0.00959 0.01116 0.01412 0.01640 Eigenvalues --- 0.01808 0.01924 0.02055 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02202 0.02210 0.02218 0.02236 0.02242 Eigenvalues --- 0.02259 0.02262 0.02277 0.02296 0.02425 Eigenvalues --- 0.02492 0.02504 0.03230 0.04641 0.04697 Eigenvalues --- 0.04934 0.05135 0.05494 0.05558 0.05597 Eigenvalues --- 0.05771 0.06010 0.06744 0.06886 0.07387 Eigenvalues --- 0.07433 0.08535 0.08609 0.09850 0.12775 Eigenvalues --- 0.15191 0.15574 0.15788 0.15893 0.15958 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16020 0.16078 0.16171 0.16968 0.18595 Eigenvalues --- 0.19045 0.19353 0.20846 0.22016 0.22173 Eigenvalues --- 0.22483 0.22973 0.23254 0.23488 0.23965 Eigenvalues --- 0.24429 0.24680 0.24866 0.24940 0.25036 Eigenvalues --- 0.25122 0.25339 0.25805 0.26276 0.27390 Eigenvalues --- 0.27824 0.29586 0.29844 0.30273 0.31305 Eigenvalues --- 0.32779 0.33625 0.34448 0.34505 0.34518 Eigenvalues --- 0.34640 0.34707 0.34801 0.35340 0.35417 Eigenvalues --- 0.35427 0.35469 0.35493 0.35501 0.35666 Eigenvalues --- 0.35777 0.35967 0.36041 0.36538 0.36937 Eigenvalues --- 0.40257 0.40286 0.41194 0.42153 0.42451 Eigenvalues --- 0.42997 0.44655 0.45514 0.45916 0.46738 Eigenvalues --- 0.46865 0.46973 0.47599 0.47761 0.48087 Eigenvalues --- 0.48313 0.49043 0.49273 0.50928 0.51588 Eigenvalues --- 0.52582 0.54045 0.54363 0.56616 0.59610 Eigenvalues --- 0.63366 0.67947 1.26602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.92215022D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83251410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91256 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 0.00000 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D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.455217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976208 6.694758 2 9 0 -1.996082 10.814593 2.800344 3 9 0 2.385682 9.362140 -0.037213 4 8 0 1.081145 8.426674 4.478195 5 7 0 1.112109 11.203151 5.091041 6 7 0 2.121025 10.930781 5.943339 7 7 0 2.693655 12.620104 4.554224 8 7 0 -0.489478 7.380927 6.490346 9 7 0 3.765179 4.212913 11.971179 10 6 0 3.042572 11.805249 5.581963 11 6 0 1.470602 12.207282 4.271791 12 6 0 -0.110447 10.433796 5.115699 13 6 0 -0.055378 9.193663 4.183585 14 6 0 -1.352718 8.342370 4.378582 15 6 0 -1.365405 7.118357 3.455836 16 6 0 -1.475688 7.893878 5.808067 17 6 0 -2.183918 7.277328 8.050168 18 6 0 -0.864559 7.032004 7.769076 19 6 0 2.980338 4.693058 11.260708 20 6 0 0.123025 6.437689 8.679480 21 6 0 -0.115270 6.361006 10.059325 22 6 0 0.815520 5.787449 10.908888 23 6 0 2.015229 5.282805 10.387687 24 6 0 2.268781 5.360762 9.012034 25 6 0 1.328234 5.933677 8.171146 26 6 0 0.068230 9.646936 2.734248 27 6 0 1.184637 9.290390 1.977406 28 6 0 1.298774 9.721238 0.664972 29 6 0 0.334490 10.506844 0.054050 30 6 0 -0.784003 10.869559 0.796809 31 6 0 -0.896212 10.438669 2.108272 32 1 0 3.999152 11.859980 6.084385 33 1 0 0.817725 12.603255 3.506366 34 1 0 0.899806 7.981501 5.328985 35 1 0 -2.211590 8.976504 4.141966 36 1 0 -2.733927 7.069889 8.956923 37 1 0 -1.029144 6.767875 10.479559 38 1 0 0.623855 5.735066 11.975155 39 1 0 3.197252 4.970138 8.609480 40 1 0 1.519163 5.987812 7.105229 41 1 0 1.957978 8.676794 2.422371 42 1 0 0.457846 10.824873 -0.975033 43 1 0 -1.571148 11.482247 0.371402 44 1 0 -0.941241 11.084628 4.838261 45 1 0 -0.252087 10.109402 6.148108 46 1 0 -0.484086 6.498932 3.637839 47 1 0 -2.259484 6.516001 3.635493 48 1 0 -1.365071 7.426618 2.407470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440881 3.880609 5.595561 2.843478 0.000000 6 N 5.929243 5.180974 6.188511 3.081972 1.348521 7 N 7.626369 5.322556 5.638304 4.493420 2.190254 8 N 2.553723 5.260802 7.402755 2.758477 4.374075 9 N 9.342941 12.683790 13.138456 9.005811 10.160635 10 C 7.209984 5.840106 6.162421 4.059591 2.080916 11 C 6.591071 4.015301 5.244017 3.806216 1.344607 12 C 4.083914 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712598 3.806519 5.595231 2.956774 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973995 5.918810 18 C 2.540691 6.346387 8.771074 4.069492 5.336437 19 C 8.183347 11.567874 12.239157 7.971782 9.161680 20 C 3.979761 7.629688 9.468514 4.746035 6.046884 21 C 4.695408 8.721508 10.825971 6.070206 7.045330 22 C 6.069393 9.946143 11.621572 6.956283 7.953938 23 C 6.759369 10.210733 11.200747 6.758588 7.995034 24 C 6.292596 9.301529 9.895128 5.600535 7.130609 25 C 4.977807 7.982477 8.958220 4.462507 6.107464 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144007 30 C 6.921815 2.342287 3.607605 4.795735 4.706055 31 C 5.601525 1.352775 4.066060 3.684372 3.676234 32 H 7.996726 6.915244 6.805619 4.783535 3.123007 33 H 6.773482 3.408121 5.051760 4.296240 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237394 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842579 37 H 4.419286 8.733913 11.357541 6.574291 7.300189 38 H 6.766169 10.809385 12.671096 7.978613 8.805076 39 H 7.118207 9.740352 9.732093 5.787320 7.455045 40 H 4.921865 7.361169 7.946787 3.611262 5.605569 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112971 43 H 7.363312 2.554621 4.507585 5.765148 5.436245 44 H 4.147545 2.310566 6.148628 3.359228 2.072243 45 H 3.493725 3.840096 6.765680 2.719870 2.043210 46 H 4.204661 4.648921 5.471703 2.621514 5.175840 47 H 3.462405 4.386883 6.570148 3.939621 5.954464 48 H 4.608776 3.468559 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428832 0.000000 9 N 9.174304 11.262337 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949262 0.000000 11 C 2.201494 1.321381 5.661944 11.333825 2.085490 12 C 2.431347 3.599747 3.369470 10.035809 3.469843 13 C 3.294092 4.408520 2.965739 10.002558 4.286390 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733885 6.924712 3.169296 10.357391 6.776255 16 C 4.709291 6.425944 1.304314 8.888202 5.980353 17 C 6.026524 8.034774 2.305407 7.756076 7.342364 18 C 5.239036 7.363628 1.377528 6.858528 6.544693 19 C 8.241482 10.387356 6.482331 1.162447 9.101390 20 C 5.627286 7.864358 2.461130 5.389824 6.850479 21 C 6.544097 8.796164 3.730667 4.829842 7.723893 22 C 7.267385 9.518104 4.875008 3.508292 8.339653 23 C 7.187702 9.398164 5.085758 2.591224 8.166559 24 C 6.361119 8.529398 4.248290 3.509031 7.341360 25 C 5.528354 7.723652 2.867699 4.831147 6.642152 26 C 4.020011 4.364046 4.422003 11.336531 4.649141 27 C 4.392759 4.472597 5.178353 11.502846 4.771716 28 C 5.477248 5.047316 6.527625 12.816205 5.617894 29 C 6.168885 5.503007 7.202512 13.906874 6.291056 30 C 5.910136 5.410793 6.683836 13.779425 6.198056 31 C 4.904450 4.860914 5.358899 12.560475 5.426609 32 H 2.100158 2.150233 6.354095 9.653327 1.081882 33 H 3.230262 2.148814 6.155130 12.277556 3.145609 34 H 3.250702 5.033367 1.907762 8.156676 4.390501 35 H 5.082883 6.124313 3.320606 10.941212 6.138535 36 H 6.896284 8.924532 3.349372 7.712744 8.196458 37 H 6.915970 9.122357 4.071964 5.633675 8.120373 38 H 8.100604 10.332377 5.833652 3.490685 9.141675 39 H 6.617843 8.672986 4.888212 3.492413 7.477201 40 H 5.113235 7.202385 2.520613 5.645557 6.203523 41 H 4.183808 4.542654 4.921152 10.694482 4.576745 42 H 7.116266 6.228513 8.275873 14.908416 7.115908 43 H 6.706917 6.081058 7.445288 14.692666 6.967115 44 H 3.259193 3.956113 4.080549 10.965827 4.116206 45 H 2.519575 4.185867 2.760083 9.209515 3.748492 46 H 5.634112 6.957481 2.985756 9.629470 6.661377 47 H 6.633649 7.914400 3.468603 10.539660 7.738003 48 H 6.077367 6.932107 4.175958 11.318652 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912257 4.669381 18 C 6.668395 4.379644 4.264188 3.667534 4.343079 19 C 10.372456 8.959362 8.919457 8.913839 9.256543 20 C 7.384571 5.359469 5.276390 4.929842 5.474046 21 C 8.377917 6.405238 6.523179 6.142306 6.763318 22 C 9.257130 7.483782 7.588838 7.339875 7.878815 23 C 9.254684 7.671053 7.620571 7.537462 7.927703 24 C 8.365515 6.824795 6.588382 6.593491 6.867881 25 C 7.388055 5.626422 5.333155 5.231907 5.558174 26 C 3.299403 2.514436 1.523585 2.534723 2.994947 27 C 3.722128 3.582388 2.532631 3.619746 3.661447 28 C 4.383957 4.722565 3.806927 4.766821 4.654220 29 C 4.687385 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662051 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627659 7.626974 33 H 1.081165 2.856223 3.584166 4.860733 5.903619 34 H 4.393256 2.660799 1.921889 2.471306 3.063476 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623935 6.561552 6.817035 6.309172 7.040496 38 H 10.096949 8.346819 8.551714 8.271202 8.857168 39 H 8.612382 7.280037 6.928660 7.069277 7.210599 40 H 6.834657 5.136208 4.614398 4.607196 4.787164 41 H 4.015250 3.823539 2.724450 3.859962 3.813352 42 H 5.519591 6.129675 5.434664 6.172694 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221649 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719494 3.025832 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541041 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762346 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749562 10.282111 6.756334 27 C 4.868423 7.230354 6.545453 10.513787 7.360891 28 C 6.122770 8.523084 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545984 12.899217 9.539432 30 C 5.869056 8.214323 7.959009 12.720559 9.088491 31 C 4.527719 6.852620 6.606896 11.480714 7.760635 32 H 6.766106 7.943259 7.057140 8.899275 7.152631 33 H 5.721521 7.617184 7.213849 11.286184 8.078237 34 H 2.424906 4.172535 3.157304 7.094210 3.769954 35 H 2.118849 4.261691 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825984 2.737697 2.728291 4.581595 2.162591 38 H 6.863055 5.066328 4.646345 2.673804 3.406756 39 H 6.183247 5.881577 4.632049 2.674478 3.407269 40 H 3.779531 4.033432 2.685733 4.591234 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622580 13.916734 10.609859 43 H 6.514816 8.776120 8.661958 13.615657 9.866202 44 H 3.377431 5.133822 5.001932 9.873134 6.122227 45 H 2.553698 3.920517 3.531719 8.119362 4.475492 46 H 2.763881 4.792074 4.182827 8.565720 5.078432 47 H 2.689416 4.480478 4.393015 9.429887 5.578914 48 H 3.434331 5.703756 5.399356 10.234000 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030427 9.070767 9.022836 7.913553 6.703414 27 C 8.694163 9.600949 9.353259 8.130396 7.046315 28 C 10.076931 10.983899 10.711871 9.467212 8.407683 29 C 10.839547 11.846163 11.700406 10.510429 9.369558 30 C 10.323200 11.429806 11.446941 10.351631 9.121695 31 C 8.969752 10.100234 10.178808 9.135878 7.874107 32 H 7.935196 8.383733 8.106392 7.335200 6.827111 33 H 9.098210 10.062432 10.118081 9.212581 8.155002 34 H 5.102205 5.996356 5.841026 4.723052 3.529166 35 H 6.800773 8.069987 8.397525 7.540880 6.166315 36 H 2.928339 4.248928 5.272118 5.286894 4.290638 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245259 9.037394 8.658446 7.383517 6.400756 42 H 11.916863 12.912442 12.737792 11.527251 10.408360 43 H 11.054526 12.213333 12.313453 11.264021 10.001452 44 H 7.089030 8.246140 8.555582 7.777356 6.541478 45 H 5.419115 6.517982 6.812546 6.091505 4.901712 46 H 6.433547 7.420467 7.299725 6.144565 4.914762 47 H 6.774016 7.930240 8.086165 7.123690 5.812312 48 H 7.826136 8.928379 8.927833 7.816195 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421550 7.185100 7.198470 33 H 3.146067 3.667073 4.075654 4.067793 3.593457 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335650 9.140597 10.510360 11.159328 10.518534 38 H 10.050164 10.625902 12.011050 12.843922 12.381458 39 H 8.135206 8.166983 9.449465 10.585174 10.568415 40 H 5.882166 6.108478 7.447413 8.458382 8.302542 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021870 4.968832 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748188 8.540546 5.215072 5.204981 37 H 9.141709 8.398265 9.278362 5.632241 6.814785 38 H 11.035844 9.143762 10.905502 7.020982 8.938988 39 H 9.430111 7.381672 9.485168 5.010810 8.078690 40 H 7.114334 6.455604 7.563592 2.741066 5.624209 41 H 3.368866 5.263973 4.229932 3.170420 4.520191 42 H 3.389600 7.965405 4.834780 6.929700 6.060201 43 H 2.135722 7.988060 4.097728 6.552745 4.572316 44 H 2.805732 5.153783 2.678457 3.641381 2.557890 45 H 4.104094 4.598002 3.787162 2.554561 3.024519 46 H 4.246287 7.404448 6.242977 2.640671 3.062152 47 H 4.424731 8.586368 6.822064 3.872559 2.512545 48 H 3.062973 7.870787 5.724486 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305627 0.000000 38 H 4.708096 2.456808 0.000000 39 H 6.301473 4.958980 4.305259 0.000000 40 H 4.763238 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802564 10.084112 7.318157 5.417780 42 H 11.087428 12.242469 13.915497 11.560500 9.477035 43 H 9.722763 11.166642 13.133743 11.533046 9.224059 44 H 6.024552 7.103965 9.055528 8.290730 6.096742 45 H 4.825724 5.525494 7.338703 6.660956 4.587038 46 H 5.803484 6.868664 8.445227 6.372337 4.036960 47 H 5.371174 6.958334 8.858525 7.543621 5.157153 48 H 6.700474 8.105887 9.917548 8.081709 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393715 6.056793 4.762207 4.403495 47 H 4.891592 6.870750 5.982616 4.904770 4.822386 48 H 3.550467 5.129570 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696447524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 -0.000001 -0.000001 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 0.000000492 0.000000117 2 9 0.000000310 0.000000988 0.000000590 3 9 -0.000000213 0.000000561 -0.000000019 4 8 -0.000000107 0.000000007 -0.000000064 5 7 0.000000549 0.000000002 0.000000371 6 7 0.000000628 -0.000000491 0.000000410 7 7 0.000000746 -0.000000394 0.000000552 8 7 -0.000000214 0.000000034 -0.000000246 9 7 -0.000000419 -0.000001970 -0.000001030 10 6 0.000000743 -0.000000626 0.000000420 11 6 0.000000718 0.000000009 0.000000521 12 6 0.000000352 0.000000113 0.000000377 13 6 0.000000058 0.000000324 0.000000111 14 6 -0.000000149 0.000000534 0.000000134 15 6 -0.000000456 0.000000750 -0.000000129 16 6 -0.000000169 0.000000382 -0.000000079 17 6 -0.000000100 0.000000109 -0.000000020 18 6 -0.000000120 -0.000000248 -0.000000031 19 6 -0.000000528 -0.000001556 -0.000001020 20 6 -0.000000187 -0.000000556 -0.000000345 21 6 -0.000000103 -0.000000750 -0.000000400 22 6 -0.000000158 -0.000001135 -0.000000569 23 6 -0.000000280 -0.000001309 -0.000000686 24 6 -0.000000413 -0.000001067 -0.000000665 25 6 -0.000000383 -0.000000696 -0.000000521 26 6 0.000000056 0.000000562 0.000000205 27 6 -0.000000152 0.000000472 0.000000126 28 6 -0.000000099 0.000000655 0.000000178 29 6 0.000000026 0.000001001 0.000000335 30 6 0.000000129 0.000001110 0.000000533 31 6 0.000000205 0.000000850 0.000000495 32 1 0.000000764 -0.000000912 0.000000344 33 1 0.000000767 0.000000236 0.000000743 34 1 -0.000000110 -0.000000089 -0.000000152 35 1 0.000000015 0.000000784 0.000000285 36 1 -0.000000062 0.000000016 -0.000000014 37 1 -0.000000015 -0.000000648 -0.000000217 38 1 -0.000000126 -0.000001278 -0.000000546 39 1 -0.000000538 -0.000001190 -0.000000871 40 1 -0.000000413 -0.000000551 -0.000000567 41 1 -0.000000199 0.000000215 -0.000000101 42 1 0.000000015 0.000001161 0.000000404 43 1 0.000000253 0.000001357 0.000000679 44 1 0.000000539 0.000000398 0.000000577 45 1 0.000000398 0.000000004 0.000000342 46 1 -0.000000588 0.000000516 -0.000000318 47 1 -0.000000569 0.000000899 -0.000000178 48 1 -0.000000471 0.000000924 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000569 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 0.000000030 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 3.27D-11 DEPred=-2.46D-12 R=-1.33D+01 Trust test=-1.33D+01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00180 0.00299 0.00325 0.00409 0.00713 Eigenvalues --- 0.00826 0.00959 0.01107 0.01413 0.01640 Eigenvalues --- 0.01808 0.01922 0.02053 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02259 0.02263 0.02277 0.02296 0.02424 Eigenvalues --- 0.02491 0.02502 0.03229 0.04645 0.04700 Eigenvalues --- 0.04913 0.05132 0.05496 0.05559 0.05597 Eigenvalues --- 0.05738 0.06002 0.06745 0.06889 0.07371 Eigenvalues --- 0.07434 0.08526 0.08593 0.09847 0.12776 Eigenvalues --- 0.15209 0.15572 0.15776 0.15886 0.15958 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16170 0.16963 0.18563 Eigenvalues --- 0.19013 0.19355 0.20864 0.22014 0.22152 Eigenvalues --- 0.22447 0.22972 0.23258 0.23494 0.23965 Eigenvalues --- 0.24413 0.24677 0.24869 0.24939 0.25035 Eigenvalues --- 0.25122 0.25333 0.25806 0.26260 0.27401 Eigenvalues --- 0.27836 0.29580 0.29825 0.30277 0.31307 Eigenvalues --- 0.32805 0.33627 0.34441 0.34502 0.34515 Eigenvalues --- 0.34627 0.34702 0.34800 0.35339 0.35417 Eigenvalues --- 0.35427 0.35472 0.35492 0.35501 0.35667 Eigenvalues --- 0.35781 0.35966 0.36037 0.36530 0.36939 Eigenvalues --- 0.40229 0.40281 0.41140 0.42133 0.42455 Eigenvalues --- 0.43008 0.44621 0.45509 0.46002 0.46751 Eigenvalues --- 0.46862 0.46979 0.47599 0.47753 0.48085 Eigenvalues --- 0.48305 0.49079 0.49201 0.50863 0.51588 Eigenvalues --- 0.52600 0.54039 0.54372 0.56618 0.59625 Eigenvalues --- 0.63374 0.67940 1.26577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.58165920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79867343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91256 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 -0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11096 D10 -0.00344 0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57520 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53495 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00001 -0.00001 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00001 -0.00001 -2.64701 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 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D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.739972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976225 6.694767 2 9 0 -1.996084 10.814592 2.800340 3 9 0 2.385678 9.362128 -0.037215 4 8 0 1.081145 8.426680 4.478198 5 7 0 1.112111 11.203157 5.091036 6 7 0 2.121022 10.930794 5.943342 7 7 0 2.693664 12.620099 4.554212 8 7 0 -0.489478 7.380933 6.490351 9 7 0 3.765175 4.212895 11.971173 10 6 0 3.042573 11.805256 5.581962 11 6 0 1.470612 12.207278 4.271775 12 6 0 -0.110446 10.433804 5.115696 13 6 0 -0.055378 9.193668 4.183585 14 6 0 -1.352718 8.342375 4.378587 15 6 0 -1.365406 7.118360 3.455845 16 6 0 -1.475687 7.893888 5.808073 17 6 0 -2.183915 7.277342 8.050176 18 6 0 -0.864558 7.032011 7.769082 19 6 0 2.980336 4.693044 11.260704 20 6 0 0.123025 6.437690 8.679483 21 6 0 -0.115285 6.360970 10.059323 22 6 0 0.815504 5.787408 10.908884 23 6 0 2.015227 5.282796 10.387685 24 6 0 2.268795 5.360789 9.012038 25 6 0 1.328248 5.933708 8.171152 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184635 9.290386 1.977405 28 6 0 1.298770 9.721229 0.664969 29 6 0 0.334486 10.506832 0.054046 30 6 0 -0.784006 10.869550 0.796804 31 6 0 -0.896213 10.438665 2.108268 32 1 0 3.999150 11.859991 6.084389 33 1 0 0.817740 12.603243 3.506343 34 1 0 0.899806 7.981508 5.328988 35 1 0 -2.211590 8.976509 4.141970 36 1 0 -2.733924 7.069909 8.956932 37 1 0 -1.029171 6.767812 10.479557 38 1 0 0.623826 5.734996 11.975147 39 1 0 3.197277 4.970190 8.609485 40 1 0 1.519189 5.987871 7.105239 41 1 0 1.957977 8.676792 2.422372 42 1 0 0.457840 10.824857 -0.975039 43 1 0 -1.571152 11.482236 0.371395 44 1 0 -0.941239 11.084636 4.838254 45 1 0 -0.252087 10.109415 6.148105 46 1 0 -0.484087 6.498935 3.637848 47 1 0 -2.259485 6.516004 3.635505 48 1 0 -1.365074 7.426617 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440877 3.880612 5.595563 2.843476 0.000000 6 N 5.929235 5.180977 6.188523 3.081976 1.348521 7 N 7.626366 5.322561 5.638300 4.493413 2.190254 8 N 2.553722 5.260804 7.402755 2.758478 4.374079 9 N 9.342942 12.683796 13.138455 9.005814 10.160650 10 C 7.209977 5.840111 6.162430 4.059590 2.080916 11 C 6.591070 4.015305 5.244008 3.806207 1.344607 12 C 4.083911 3.010232 5.825085 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712600 3.806517 5.595230 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333103 9.520158 4.973994 5.918811 18 C 2.540691 6.346389 8.771074 4.069493 5.336442 19 C 8.183348 11.567880 12.239156 7.971785 9.161695 20 C 3.979761 7.629692 9.468514 4.746037 6.046893 21 C 4.695408 8.721524 10.825981 6.070219 7.045364 22 C 6.069392 9.946159 11.621581 6.956295 7.953972 23 C 6.759370 10.210738 11.200747 6.758591 7.995048 24 C 6.292597 9.301523 9.895117 5.600527 7.130599 25 C 4.977809 7.982469 8.958209 4.462496 6.107448 26 C 5.260604 2.372589 3.623905 2.357199 3.010976 27 C 6.418347 3.621794 2.346560 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032856 4.671297 29 C 7.834918 3.615025 2.350759 4.945468 5.144010 30 C 6.921814 2.342287 3.607605 4.795735 4.706058 31 C 5.601523 1.352775 4.066060 3.684372 3.676237 32 H 7.996718 6.915249 6.805633 4.783537 3.123007 33 H 6.773484 3.408126 5.051738 4.296227 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243665 10.599966 6.037768 6.842579 37 H 4.419285 8.733940 11.357560 6.574313 7.300242 38 H 6.766168 10.809408 12.671111 7.978631 8.805123 39 H 7.118209 9.740339 9.732073 5.787303 7.455018 40 H 4.921868 7.361150 7.946764 3.611235 5.605527 41 H 6.555466 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112974 43 H 7.363311 2.554622 4.507585 5.765148 5.436248 44 H 4.147544 2.310566 6.148627 3.359227 2.072243 45 H 3.493720 3.840095 6.765680 2.719870 2.043210 46 H 4.204663 4.648919 5.471702 2.621515 5.175839 47 H 3.462408 4.386882 6.570147 3.939622 5.954463 48 H 4.608777 3.468557 4.877588 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428833 0.000000 9 N 9.174321 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949278 0.000000 11 C 2.201495 1.321381 5.661946 11.333839 2.085491 12 C 2.431347 3.599747 3.369476 10.035822 3.469843 13 C 3.294096 4.408517 2.965741 10.002563 4.286391 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733889 6.924709 3.169293 10.357384 6.776256 16 C 4.709290 6.425942 1.304314 8.888203 5.980351 17 C 6.026520 8.034774 2.305407 7.756077 7.342361 18 C 5.239038 7.363631 1.377528 6.858529 6.544695 19 C 8.241498 10.387369 6.482332 1.162447 9.101404 20 C 5.627294 7.864364 2.461130 5.389824 6.850486 21 C 6.544132 8.796201 3.730671 4.829841 7.723929 22 C 7.267420 9.518141 4.875011 3.508292 8.339690 23 C 7.187716 9.398176 5.085758 2.591224 8.166572 24 C 6.361107 8.529379 4.248288 3.509031 7.341342 25 C 5.528335 7.723629 2.867695 4.831147 6.642130 26 C 4.020018 4.364045 4.422004 11.336535 4.649146 27 C 4.392769 4.472593 5.178354 11.502848 4.771723 28 C 5.477259 5.047314 6.527625 12.816206 5.617903 29 C 6.168895 5.503010 7.202513 13.906876 6.291065 30 C 5.910144 5.410797 6.683837 13.779429 6.198064 31 C 4.904456 4.860917 5.358900 12.560480 5.426615 32 H 2.100158 2.150233 6.354097 9.653344 1.081882 33 H 3.230263 2.148814 6.155132 12.277568 3.145609 34 H 3.250706 5.033362 1.907764 8.156679 4.390501 35 H 5.082883 6.124313 3.320606 10.941214 6.138535 36 H 6.896279 8.924532 3.349373 7.712747 8.196453 37 H 6.916023 9.122416 4.071971 5.633674 8.120429 38 H 8.100653 10.332432 5.833656 3.490685 9.141729 39 H 6.617813 8.672946 4.888207 3.492413 7.477163 40 H 5.113189 7.202332 2.520605 5.645557 6.203470 41 H 4.183818 4.542647 4.921152 10.694482 4.576750 42 H 7.116277 6.228516 8.275873 14.908418 7.115918 43 H 6.706924 6.081064 7.445289 14.692670 6.967123 44 H 3.259191 3.956115 4.080556 10.965842 4.116205 45 H 2.519571 4.185867 2.760091 9.209531 3.748491 46 H 5.634117 6.957476 2.985753 9.629461 6.661378 47 H 6.633651 7.914397 3.468598 10.539649 7.738003 48 H 6.077372 6.932105 4.175956 11.318645 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379092 1.552353 0.000000 14 C 4.787491 2.541780 1.563910 0.000000 15 C 5.882672 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782646 4.811808 3.912256 4.669380 18 C 6.668400 4.379651 4.264190 3.667535 4.343077 19 C 10.372469 8.959375 8.919462 8.913838 9.256536 20 C 7.384579 5.359479 5.276394 4.929842 5.474041 21 C 8.377953 6.405268 6.523195 6.142310 6.763310 22 C 9.257165 7.483810 7.588853 7.339879 7.878806 23 C 9.254696 7.671066 7.620576 7.537463 7.927697 24 C 8.365500 6.824790 6.588376 6.593487 6.867878 25 C 7.388036 5.626413 5.333146 5.231902 5.558173 26 C 3.299398 2.514436 1.523585 2.534723 2.994947 27 C 3.722119 3.582388 2.532631 3.619745 3.661447 28 C 4.383950 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093488 30 C 4.352958 4.392765 3.848346 4.420318 4.634647 31 C 3.662051 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211672 6.627659 7.626976 33 H 1.081165 2.856223 3.584159 4.860730 5.903611 34 H 4.393250 2.660801 1.921889 2.471305 3.063474 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125354 5.740516 5.871099 4.948550 5.668963 37 H 8.623993 6.561598 6.817060 6.309181 7.040488 38 H 10.097000 8.346858 8.551735 8.271208 8.857158 39 H 8.612348 7.280020 6.928646 7.069271 7.210597 40 H 6.834610 5.136177 4.614375 4.607187 4.787167 41 H 4.015239 3.823539 2.724450 3.859962 3.813352 42 H 5.519588 6.129675 5.434664 6.172694 6.057647 43 H 4.999098 5.073584 4.697649 5.095491 5.347857 44 H 2.719971 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175422 46 H 6.066950 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862715 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749564 10.282115 6.756337 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122769 8.523084 7.898119 11.848203 8.740505 29 C 6.573662 8.983877 8.545985 12.899219 9.539434 30 C 5.869055 8.214323 7.959011 12.720563 9.088494 31 C 4.527719 6.852620 6.606898 11.480718 7.760638 32 H 6.766104 7.943254 7.057141 8.899290 7.152636 33 H 5.721521 7.617190 7.213855 11.286195 8.078246 34 H 2.424905 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779526 4.033438 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748415 6.894350 42 H 7.638044 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661960 13.615661 9.866205 44 H 3.377434 5.133827 5.001940 9.873149 6.122238 45 H 2.553698 3.920519 3.531727 8.119378 4.475504 46 H 2.763881 4.792073 4.182824 8.565711 5.078426 47 H 2.689416 4.480476 4.393010 9.429876 5.578906 48 H 3.434330 5.703755 5.399354 10.233994 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030442 9.070781 9.022839 7.913545 6.703405 27 C 8.694175 9.600960 9.353260 8.130387 7.046305 28 C 10.076943 10.983910 10.711872 9.467203 8.407672 29 C 10.839559 11.846175 11.700408 10.510420 9.369548 30 C 10.323214 11.429819 11.446944 10.351624 9.121686 31 C 8.969767 10.100248 10.178812 9.135871 7.874098 32 H 7.935232 8.383771 8.106405 7.335181 6.827087 33 H 9.098245 10.062466 10.118093 9.212567 8.154984 34 H 5.102217 5.996367 5.841029 4.723045 3.529155 35 H 6.800780 8.069993 8.397526 7.540877 6.166311 36 H 2.928332 4.248925 5.272121 5.286901 4.290646 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037404 8.658447 7.383507 6.400745 42 H 11.916875 12.912453 12.737794 11.527242 10.408350 43 H 11.054541 12.213348 12.313458 11.264014 10.001444 44 H 7.089061 8.246170 8.555596 7.777353 6.541471 45 H 5.419149 6.518014 6.812562 6.091502 4.901704 46 H 6.433536 7.420456 7.299717 6.144562 4.914761 47 H 6.774000 7.930224 8.086155 7.123689 5.812313 48 H 7.826130 8.928372 8.927828 7.816192 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619005 5.602828 6.421562 7.185113 7.198480 33 H 3.146055 3.667054 4.075635 4.067780 3.593450 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024418 9.210165 37 H 8.335674 9.140618 10.510381 11.159351 10.518558 38 H 10.050184 10.625919 12.011066 12.843940 12.381478 39 H 8.135190 8.166965 9.449446 10.585156 10.568399 40 H 5.882143 6.108454 7.447390 8.458360 8.302521 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321363 3.651562 4.732839 5.438469 5.221472 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187415 3.923983 4.232596 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464850 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021872 4.968824 0.000000 35 H 2.829145 7.117637 4.768026 3.475604 0.000000 36 H 7.850471 8.748181 8.540552 5.215072 5.204980 37 H 9.141735 8.398321 9.278419 5.632261 6.814797 38 H 11.035865 9.143818 10.905552 7.020997 8.938996 39 H 9.430096 7.381631 9.485134 5.010796 8.078683 40 H 7.114313 6.455551 7.563547 2.741038 5.624200 41 H 3.368866 5.263982 4.229911 3.170420 4.520191 42 H 3.389600 7.965419 4.834767 6.929699 6.060201 43 H 2.135722 7.988070 4.097726 6.552744 4.572315 44 H 2.805731 5.153782 2.678462 3.641383 2.557891 45 H 4.104094 4.597999 3.787165 2.554564 3.024517 46 H 4.246285 7.404451 6.242966 2.640670 3.062152 47 H 4.424729 8.586369 6.822058 3.872558 2.512545 48 H 3.062971 7.870793 5.724477 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305609 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301483 4.958980 4.305259 0.000000 40 H 4.763249 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802584 10.084127 7.318138 5.417755 42 H 11.087427 12.242491 13.915515 11.560483 9.477014 43 H 9.722763 11.166668 13.133764 11.533030 9.224040 44 H 6.024555 7.104013 9.055568 8.290715 6.096716 45 H 4.825724 5.525544 7.338745 6.660941 4.587009 46 H 5.803484 6.868653 8.445213 6.372337 4.036966 47 H 5.371172 6.958314 8.858504 7.543624 5.157165 48 H 6.700473 8.105881 9.917540 8.081706 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772483 0.000000 46 H 3.490576 6.393713 6.056791 4.762207 4.403496 47 H 4.891592 6.870749 5.982614 4.904771 4.822386 48 H 3.550468 5.129569 4.542703 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694829177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000035 -0.000001 0.000005 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1280 221. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000213 0.000000496 0.000000205 2 9 0.000000265 0.000001008 0.000000617 3 9 -0.000000275 0.000000578 0.000000031 4 8 -0.000000073 0.000000045 -0.000000171 5 7 0.000000572 -0.000000237 0.000000492 6 7 0.000000500 -0.000000416 0.000000233 7 7 0.000000905 -0.000000303 0.000000564 8 7 -0.000000157 -0.000000085 0.000000033 9 7 -0.000000435 -0.000001944 -0.000001044 10 6 0.000000691 -0.000000661 0.000000394 11 6 0.000000688 -0.000000039 0.000000698 12 6 0.000000473 0.000000178 0.000000372 13 6 0.000000083 0.000000354 0.000000226 14 6 -0.000000080 0.000000587 0.000000010 15 6 -0.000000453 0.000000717 -0.000000121 16 6 0.000000034 0.000000242 0.000000140 17 6 -0.000000007 0.000000050 -0.000000076 18 6 -0.000000186 -0.000000071 -0.000000385 19 6 -0.000000478 -0.000001610 -0.000000977 20 6 -0.000000255 -0.000000521 -0.000000389 21 6 -0.000000138 -0.000000752 -0.000000341 22 6 -0.000000039 -0.000001154 -0.000000558 23 6 -0.000000343 -0.000001264 -0.000000695 24 6 -0.000000462 -0.000001091 -0.000000663 25 6 -0.000000292 -0.000000762 -0.000000549 26 6 0.000000004 0.000000548 0.000000297 27 6 0.000000026 0.000000421 -0.000000029 28 6 -0.000000127 0.000000701 0.000000106 29 6 0.000000024 0.000000986 0.000000416 30 6 0.000000233 0.000001083 0.000000455 31 6 0.000000078 0.000000968 0.000000358 32 1 0.000000788 -0.000000907 0.000000325 33 1 0.000000706 0.000000279 0.000000674 34 1 -0.000000174 -0.000000141 -0.000000057 35 1 -0.000000038 0.000000837 0.000000260 36 1 -0.000000023 0.000000034 -0.000000061 37 1 -0.000000007 -0.000000593 -0.000000223 38 1 -0.000000111 -0.000001240 -0.000000552 39 1 -0.000000567 -0.000001203 -0.000000864 40 1 -0.000000456 -0.000000566 -0.000000558 41 1 -0.000000190 0.000000193 -0.000000080 42 1 0.000000014 0.000001148 0.000000443 43 1 0.000000267 0.000001342 0.000000710 44 1 0.000000476 0.000000398 0.000000529 45 1 0.000000386 -0.000000004 0.000000352 46 1 -0.000000569 0.000000518 -0.000000300 47 1 -0.000000595 0.000000899 -0.000000164 48 1 -0.000000470 0.000000956 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000039 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -3.64D-12 DEPred=-7.74D-12 R= 4.70D-01 Trust test= 4.70D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00185 0.00292 0.00325 0.00408 0.00706 Eigenvalues --- 0.00826 0.00959 0.01114 0.01412 0.01640 Eigenvalues --- 0.01808 0.01923 0.02054 0.02067 0.02080 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02236 0.02242 Eigenvalues --- 0.02260 0.02262 0.02277 0.02296 0.02424 Eigenvalues --- 0.02492 0.02504 0.03230 0.04641 0.04698 Eigenvalues --- 0.04937 0.05136 0.05496 0.05558 0.05597 Eigenvalues --- 0.05779 0.06011 0.06746 0.06890 0.07375 Eigenvalues --- 0.07433 0.08532 0.08606 0.09845 0.12774 Eigenvalues --- 0.15196 0.15571 0.15787 0.15886 0.15959 Eigenvalues --- 0.15991 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16167 0.16961 0.18598 Eigenvalues --- 0.19053 0.19354 0.20852 0.22016 0.22174 Eigenvalues --- 0.22465 0.22972 0.23253 0.23492 0.23965 Eigenvalues --- 0.24428 0.24680 0.24862 0.24939 0.25032 Eigenvalues --- 0.25122 0.25334 0.25805 0.26271 0.27391 Eigenvalues --- 0.27827 0.29581 0.29821 0.30270 0.31313 Eigenvalues --- 0.32785 0.33625 0.34442 0.34502 0.34509 Eigenvalues --- 0.34627 0.34700 0.34800 0.35339 0.35417 Eigenvalues --- 0.35426 0.35471 0.35494 0.35501 0.35667 Eigenvalues --- 0.35781 0.35967 0.36051 0.36523 0.36935 Eigenvalues --- 0.40218 0.40283 0.41125 0.42114 0.42454 Eigenvalues --- 0.42984 0.44678 0.45506 0.45955 0.46743 Eigenvalues --- 0.46857 0.46974 0.47598 0.47766 0.48083 Eigenvalues --- 0.48302 0.49067 0.49302 0.50888 0.51597 Eigenvalues --- 0.52580 0.54053 0.54365 0.56613 0.59611 Eigenvalues --- 0.63379 0.67943 1.26578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.24227194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84847405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 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-0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.204025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976210 6.694759 2 9 0 -1.996083 10.814591 2.800343 3 9 0 2.385684 9.362141 -0.037212 4 8 0 1.081145 8.426674 4.478195 5 7 0 1.112108 11.203152 5.091041 6 7 0 2.121024 10.930782 5.943339 7 7 0 2.693652 12.620106 4.554225 8 7 0 -0.489478 7.380926 6.490346 9 7 0 3.765177 4.212909 11.971178 10 6 0 3.042569 11.805252 5.581964 11 6 0 1.470600 12.207284 4.271791 12 6 0 -0.110448 10.433796 5.115699 13 6 0 -0.055378 9.193663 4.183585 14 6 0 -1.352718 8.342369 4.378582 15 6 0 -1.365404 7.118356 3.455837 16 6 0 -1.475688 7.893878 5.808067 17 6 0 -2.183917 7.277330 8.050169 18 6 0 -0.864558 7.032004 7.769076 19 6 0 2.980337 4.693055 11.260707 20 6 0 0.123025 6.437689 8.679480 21 6 0 -0.115268 6.361009 10.059325 22 6 0 0.815522 5.787452 10.908888 23 6 0 2.015228 5.282803 10.387686 24 6 0 2.268779 5.360756 9.012033 25 6 0 1.328232 5.933672 8.171145 26 6 0 0.068230 9.646936 2.734248 27 6 0 1.184638 9.290390 1.977406 28 6 0 1.298775 9.721238 0.664972 29 6 0 0.334491 10.506843 0.054050 30 6 0 -0.784003 10.869558 0.796808 31 6 0 -0.896211 10.438668 2.108271 32 1 0 3.999149 11.859984 6.084386 33 1 0 0.817722 12.603256 3.506367 34 1 0 0.899806 7.981501 5.328985 35 1 0 -2.211590 8.976502 4.141966 36 1 0 -2.733925 7.069893 8.956925 37 1 0 -1.029140 6.767882 10.479560 38 1 0 0.623858 5.735071 11.975155 39 1 0 3.197249 4.970129 8.609479 40 1 0 1.519160 5.987805 7.105228 41 1 0 1.957979 8.676795 2.422372 42 1 0 0.457847 10.824873 -0.975033 43 1 0 -1.571148 11.482245 0.371401 44 1 0 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6.333101 9.520158 4.973994 5.918808 18 C 2.540691 6.346387 8.771074 4.069492 5.336436 19 C 8.183346 11.567875 12.239156 7.971782 9.161682 20 C 3.979761 7.629688 9.468514 4.746035 6.046884 21 C 4.695409 8.721507 10.825969 6.070205 7.045328 22 C 6.069393 9.946143 11.621571 6.956282 7.953937 23 C 6.759369 10.210733 11.200747 6.758588 7.995036 24 C 6.292595 9.301530 9.895129 5.600537 7.130614 25 C 4.977807 7.982478 8.958221 4.462509 6.107468 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144007 30 C 6.921815 2.342287 3.607605 4.795735 4.706055 31 C 5.601524 1.352775 4.066060 3.684372 3.676234 32 H 7.996724 6.915244 6.805619 4.783536 3.123007 33 H 6.773480 3.408122 5.051761 4.296240 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843255 2.285819 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037767 6.842576 37 H 4.419286 8.733911 11.357539 6.574289 7.300184 38 H 6.766169 10.809385 12.671094 7.978612 8.805074 39 H 7.118207 9.740354 9.732094 5.787322 7.455051 40 H 4.921865 7.361171 7.946789 3.611266 5.605576 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363312 2.554621 4.507585 5.765148 5.436245 44 H 4.147543 2.310565 6.148627 3.359227 2.072243 45 H 3.493722 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648921 5.471704 2.621514 5.175840 47 H 3.462407 4.386883 6.570149 3.939622 5.954463 48 H 4.608777 3.468559 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428833 0.000000 9 N 9.174307 11.262340 7.627446 0.000000 10 C 1.320809 1.357195 5.733688 9.949265 0.000000 11 C 2.201494 1.321381 5.661945 11.333828 2.085490 12 C 2.431347 3.599747 3.369471 10.035810 3.469843 13 C 3.294092 4.408520 2.965739 10.002558 4.286390 14 C 4.605999 5.890925 2.475703 10.044541 5.723481 15 C 5.733885 6.924713 3.169296 10.357390 6.776256 16 C 4.709291 6.425944 1.304314 8.888201 5.980353 17 C 6.026521 8.034772 2.305407 7.756075 7.342361 18 C 5.239035 7.363628 1.377528 6.858528 6.544693 19 C 8.241485 10.387359 6.482331 1.162447 9.101393 20 C 5.627287 7.864358 2.461130 5.389823 6.850480 21 C 6.544095 8.796161 3.730667 4.829841 7.723891 22 C 7.267384 9.518103 4.875008 3.508292 8.339652 23 C 7.187704 9.398167 5.085757 2.591224 8.166562 24 C 6.361125 8.529404 4.248290 3.509031 7.341366 25 C 5.528359 7.723657 2.867699 4.831146 6.642158 26 C 4.020011 4.364047 4.422003 11.336531 4.649141 27 C 4.392758 4.472598 5.178353 11.502846 4.771717 28 C 5.477248 5.047317 6.527625 12.816205 5.617895 29 C 6.168885 5.503008 7.202513 13.906874 6.291056 30 C 5.910136 5.410794 6.683837 13.779425 6.198056 31 C 4.904450 4.860914 5.358899 12.560476 5.426609 32 H 2.100159 2.150233 6.354096 9.653332 1.081882 33 H 3.230262 2.148815 6.155131 12.277558 3.145609 34 H 3.250702 5.033369 1.907762 8.156676 4.390502 35 H 5.082883 6.124313 3.320606 10.941212 6.138535 36 H 6.896281 8.924529 3.349372 7.712744 8.196455 37 H 6.915965 9.122352 4.071963 5.633675 8.120367 38 H 8.100601 10.332374 5.833651 3.490684 9.141671 39 H 6.617851 8.672995 4.888212 3.492413 7.477211 40 H 5.113243 7.202393 2.520613 5.645557 6.203531 41 H 4.183808 4.542655 4.921152 10.694481 4.576746 42 H 7.116266 6.228514 8.275873 14.908416 7.115908 43 H 6.706917 6.081058 7.445288 14.692666 6.967115 44 H 3.259193 3.956112 4.080550 10.965830 4.116205 45 H 2.519575 4.185867 2.760085 9.209517 3.748493 46 H 5.634113 6.957483 2.985755 9.629468 6.661378 47 H 6.633649 7.914400 3.468602 10.539658 7.738003 48 H 6.077367 6.932108 4.175958 11.318650 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206669 4.782642 4.811807 3.912257 4.669382 18 C 6.668394 4.379644 4.264187 3.667534 4.343079 19 C 10.372458 8.959363 8.919457 8.913838 9.256541 20 C 7.384572 5.359470 5.276390 4.929842 5.474045 21 C 8.377915 6.405237 6.523178 6.142305 6.763318 22 C 9.257129 7.483781 7.588838 7.339875 7.878815 23 C 9.254687 7.671054 7.620572 7.537462 7.927702 24 C 8.365520 6.824799 6.588384 6.593491 6.867879 25 C 7.388060 5.626426 5.333157 5.231907 5.558173 26 C 3.299403 2.514436 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383958 4.722564 3.806927 4.766821 4.654220 29 C 4.687385 5.081692 4.350804 5.121835 5.093490 30 C 4.352959 4.392765 3.848346 4.420319 4.634649 31 C 3.662051 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856223 3.584167 4.860733 5.903620 34 H 4.393257 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125348 5.740513 5.871098 4.948550 5.668965 37 H 8.623931 6.561549 6.817033 6.309171 7.040497 38 H 10.096946 8.346818 8.551713 8.271202 8.857168 39 H 8.612390 7.280042 6.928662 7.069277 7.210597 40 H 6.834664 5.136213 4.614401 4.607196 4.787161 41 H 4.015251 3.823539 2.724450 3.859963 3.813352 42 H 5.519592 6.129675 5.434664 6.172695 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782662 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735160 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025832 2.501382 3.715933 1.402368 22 C 5.975370 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282111 6.756334 27 C 4.868423 7.230354 6.545453 10.513787 7.360891 28 C 6.122770 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983877 8.545984 12.899217 9.539432 30 C 5.869056 8.214323 7.959009 12.720559 9.088491 31 C 4.527719 6.852620 6.606896 11.480714 7.760635 32 H 6.766106 7.943257 7.057140 8.899278 7.152631 33 H 5.721521 7.617182 7.213848 11.286186 8.078238 34 H 2.424905 4.172534 3.157304 7.094210 3.769954 35 H 2.118849 4.261690 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215164 6.603754 2.939187 37 H 4.825983 2.737697 2.728291 4.581594 2.162591 38 H 6.863054 5.066328 4.646345 2.673804 3.406756 39 H 6.183247 5.881577 4.632049 2.674478 3.407269 40 H 3.779531 4.033431 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622580 13.916734 10.609859 43 H 6.514816 8.776120 8.661958 13.615657 9.866202 44 H 3.377432 5.133821 5.001932 9.873136 6.122228 45 H 2.553698 3.920514 3.531719 8.119364 4.475493 46 H 2.763881 4.792075 4.182827 8.565717 5.078431 47 H 2.689416 4.480479 4.393015 9.429885 5.578913 48 H 3.434331 5.703757 5.399356 10.233998 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030426 9.070767 9.022836 7.913554 6.703416 27 C 8.694162 9.600948 9.353258 8.130398 7.046317 28 C 10.076930 10.983898 10.711870 9.467213 8.407684 29 C 10.839546 11.846162 11.700406 10.510430 9.369559 30 C 10.323199 11.429805 11.446941 10.351632 9.121697 31 C 8.969751 10.100233 10.178808 9.135879 7.874108 32 H 7.935194 8.383732 8.106395 7.335207 6.827117 33 H 9.098208 10.062431 10.118083 9.212586 8.155006 34 H 5.102204 5.996355 5.841026 4.723053 3.529167 35 H 6.800773 8.069987 8.397525 7.540881 6.166315 36 H 2.928339 4.248928 5.272118 5.286893 4.290638 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245258 9.037393 8.658446 7.383518 6.400757 42 H 11.916862 12.912441 12.737792 11.527252 10.408361 43 H 11.054525 12.213333 12.313454 11.264022 10.001453 44 H 7.089029 8.246140 8.555584 7.777360 6.541482 45 H 5.419114 6.517982 6.812548 6.091510 4.901716 46 H 6.433547 7.420467 7.299723 6.144563 4.914760 47 H 6.774016 7.930240 8.086163 7.123688 5.812310 48 H 7.826136 8.928379 8.927832 7.816194 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421550 7.185100 7.198470 33 H 3.146067 3.667074 4.075655 4.067794 3.593458 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100213 36 H 7.294856 8.306589 9.594205 10.024419 9.210166 37 H 8.335648 9.140595 10.510358 11.159327 10.518532 38 H 10.050163 10.625900 12.011048 12.843920 12.381457 39 H 8.135208 8.166985 9.449467 10.585176 10.568417 40 H 5.882168 6.108481 7.447415 8.458384 8.302544 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164164 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321365 3.651564 4.732842 5.438472 5.221474 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021872 4.968833 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748185 8.540544 5.215072 5.204980 37 H 9.141708 8.398259 9.278357 5.632239 6.814785 38 H 11.035843 9.143758 10.905500 7.020981 8.938988 39 H 9.430113 7.381683 9.485174 5.010812 8.078690 40 H 7.114336 6.455614 7.563598 2.741069 5.624209 41 H 3.368866 5.263973 4.229932 3.170420 4.520192 42 H 3.389600 7.965405 4.834781 6.929700 6.060201 43 H 2.135722 7.988060 4.097728 6.552745 4.572316 44 H 2.805731 5.153782 2.678456 3.641382 2.557890 45 H 4.104094 4.598002 3.787162 2.554563 3.024519 46 H 4.246287 7.404449 6.242978 2.640670 3.062152 47 H 4.424731 8.586368 6.822064 3.872559 2.512545 48 H 3.062973 7.870788 5.724487 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305628 0.000000 38 H 4.708097 2.456808 0.000000 39 H 6.301472 4.958980 4.305259 0.000000 40 H 4.763237 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802562 10.084110 7.318159 5.417783 42 H 11.087428 12.242467 13.915495 11.560502 9.477037 43 H 9.722763 11.166641 13.133742 11.533047 9.224061 44 H 6.024551 7.103963 9.055527 8.290735 6.096747 45 H 4.825721 5.525491 7.338702 6.660962 4.587044 46 H 5.803485 6.868665 8.445226 6.372334 4.036957 47 H 5.371175 6.958336 8.858525 7.543618 5.157150 48 H 6.700475 8.105887 9.917548 8.081707 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984921 4.528543 0.000000 45 H 4.562661 7.194097 6.082348 1.772484 0.000000 46 H 3.490578 6.393716 6.056793 4.762207 4.403496 47 H 4.891593 6.870751 5.982616 4.904769 4.822386 48 H 3.550468 5.129571 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696325866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000036 0.000002 -0.000007 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2585 459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000168 0.000000457 0.000000128 2 9 0.000000348 0.000000976 0.000000568 3 9 -0.000000172 0.000000548 -0.000000053 4 8 -0.000000096 -0.000000004 -0.000000063 5 7 0.000000515 0.000000019 0.000000389 6 7 0.000000623 -0.000000491 0.000000437 7 7 0.000000777 -0.000000396 0.000000560 8 7 -0.000000236 0.000000098 -0.000000406 9 7 -0.000000454 -0.000001952 -0.000001060 10 6 0.000000732 -0.000000608 0.000000377 11 6 0.000000716 -0.000000019 0.000000526 12 6 0.000000359 0.000000112 0.000000360 13 6 0.000000037 0.000000350 0.000000062 14 6 -0.000000177 0.000000475 0.000000170 15 6 -0.000000464 0.000000779 -0.000000125 16 6 -0.000000206 0.000000444 -0.000000095 17 6 -0.000000192 0.000000137 -0.000000024 18 6 -0.000000110 -0.000000283 0.000000066 19 6 -0.000000394 -0.000001628 -0.000000902 20 6 -0.000000160 -0.000000574 -0.000000335 21 6 -0.000000127 -0.000000742 -0.000000390 22 6 -0.000000245 -0.000001098 -0.000000558 23 6 -0.000000287 -0.000001314 -0.000000667 24 6 -0.000000401 -0.000001052 -0.000000742 25 6 -0.000000404 -0.000000671 -0.000000571 26 6 0.000000080 0.000000563 0.000000137 27 6 -0.000000221 0.000000486 0.000000190 28 6 -0.000000114 0.000000647 0.000000225 29 6 0.000000047 0.000001005 0.000000295 30 6 0.000000083 0.000001119 0.000000596 31 6 0.000000232 0.000000807 0.000000539 32 1 0.000000758 -0.000000917 0.000000342 33 1 0.000000776 0.000000243 0.000000756 34 1 -0.000000099 -0.000000094 -0.000000135 35 1 0.000000044 0.000000771 0.000000296 36 1 -0.000000075 0.000000004 -0.000000001 37 1 -0.000000005 -0.000000661 -0.000000220 38 1 -0.000000132 -0.000001281 -0.000000529 39 1 -0.000000513 -0.000001197 -0.000000883 40 1 -0.000000407 -0.000000555 -0.000000560 41 1 -0.000000215 0.000000223 -0.000000108 42 1 0.000000017 0.000001168 0.000000382 43 1 0.000000246 0.000001367 0.000000664 44 1 0.000000550 0.000000389 0.000000607 45 1 0.000000414 0.000000027 0.000000328 46 1 -0.000000590 0.000000518 -0.000000324 47 1 -0.000000556 0.000000897 -0.000000190 48 1 -0.000000469 0.000000908 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000042 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= -3.14D-11 DEPred=-9.20D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00181 0.00300 0.00325 0.00411 0.00713 Eigenvalues --- 0.00826 0.00958 0.01107 0.01414 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02182 0.02186 0.02193 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02259 0.02263 0.02277 0.02296 0.02423 Eigenvalues --- 0.02492 0.02502 0.03228 0.04641 0.04700 Eigenvalues --- 0.04906 0.05133 0.05497 0.05560 0.05597 Eigenvalues --- 0.05737 0.06002 0.06747 0.06884 0.07373 Eigenvalues --- 0.07435 0.08527 0.08582 0.09849 0.12776 Eigenvalues --- 0.15187 0.15574 0.15774 0.15883 0.15959 Eigenvalues --- 0.15991 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16168 0.16937 0.18554 Eigenvalues --- 0.18997 0.19343 0.20846 0.22015 0.22142 Eigenvalues --- 0.22449 0.22971 0.23257 0.23492 0.23971 Eigenvalues --- 0.24409 0.24673 0.24870 0.24941 0.25033 Eigenvalues --- 0.25121 0.25335 0.25806 0.26259 0.27399 Eigenvalues --- 0.27836 0.29581 0.29818 0.30281 0.31309 Eigenvalues --- 0.32805 0.33629 0.34436 0.34499 0.34513 Eigenvalues --- 0.34615 0.34699 0.34800 0.35339 0.35417 Eigenvalues --- 0.35427 0.35471 0.35491 0.35501 0.35666 Eigenvalues --- 0.35781 0.35966 0.36036 0.36528 0.36935 Eigenvalues --- 0.40094 0.40291 0.41119 0.42128 0.42457 Eigenvalues --- 0.43018 0.44613 0.45510 0.46009 0.46745 Eigenvalues --- 0.46863 0.46986 0.47599 0.47744 0.48082 Eigenvalues --- 0.48299 0.49094 0.49174 0.50845 0.51535 Eigenvalues --- 0.52593 0.54026 0.54370 0.56626 0.59619 Eigenvalues --- 0.63402 0.67928 1.26563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.89069487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80511090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91256 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12673 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.219114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976224 6.694767 2 9 0 -1.996084 10.814593 2.800341 3 9 0 2.385677 9.362126 -0.037216 4 8 0 1.081144 8.426680 4.478198 5 7 0 1.112113 11.203156 5.091036 6 7 0 2.121022 10.930793 5.943344 7 7 0 2.693668 12.620094 4.554211 8 7 0 -0.489478 7.380934 6.490351 9 7 0 3.765177 4.212899 11.971174 10 6 0 3.042574 11.805253 5.581964 11 6 0 1.470616 12.207274 4.271774 12 6 0 -0.110446 10.433805 5.115696 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352719 8.342376 4.378587 15 6 0 -1.365408 7.118361 3.455845 16 6 0 -1.475687 7.893888 5.808073 17 6 0 -2.183916 7.277340 8.050175 18 6 0 -0.864558 7.032010 7.769081 19 6 0 2.980337 4.693047 11.260705 20 6 0 0.123024 6.437690 8.679483 21 6 0 -0.115288 6.360965 10.059323 22 6 0 0.815502 5.787404 10.908883 23 6 0 2.015228 5.282798 10.387685 24 6 0 2.268798 5.360796 9.012039 25 6 0 1.328251 5.933715 8.171152 26 6 0 0.068228 9.646935 2.734247 27 6 0 1.184633 9.290385 1.977404 28 6 0 1.298769 9.721228 0.664969 29 6 0 0.334485 10.506832 0.054045 30 6 0 -0.784007 10.869551 0.796804 31 6 0 -0.896214 10.438666 2.108269 32 1 0 3.999151 11.859987 6.084392 33 1 0 0.817746 12.603240 3.506340 34 1 0 0.899805 7.981508 5.328988 35 1 0 -2.211590 8.976510 4.141971 36 1 0 -2.733925 7.069906 8.956931 37 1 0 -1.029176 6.767802 10.479556 38 1 0 0.623822 5.734988 11.975146 39 1 0 3.197282 4.970202 8.609487 40 1 0 1.519194 5.987881 7.105240 41 1 0 1.957975 8.676791 2.422372 42 1 0 0.457839 10.824857 -0.975039 43 1 0 -1.571152 11.482237 0.371396 44 1 0 -0.941238 11.084638 4.838254 45 1 0 -0.252087 10.109415 6.148105 46 1 0 -0.484089 6.498936 3.637848 47 1 0 -2.259487 6.516005 3.635505 48 1 0 -1.365076 7.426618 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880612 5.595563 2.843475 0.000000 6 N 5.929236 5.180978 6.188526 3.081977 1.348521 7 N 7.626368 5.322562 5.638299 4.493411 2.190254 8 N 2.553722 5.260804 7.402754 2.758478 4.374078 9 N 9.342942 12.683795 13.138454 9.005813 10.160646 10 C 7.209978 5.840112 6.162432 4.059589 2.080916 11 C 6.591072 4.015306 5.244006 3.806204 1.344607 12 C 4.083913 3.010232 5.825085 2.419678 1.444700 13 C 4.031220 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712598 3.806517 5.595229 2.956776 5.049506 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333104 9.520158 4.973995 5.918812 18 C 2.540691 6.346390 8.771074 4.069493 5.336442 19 C 8.183348 11.567880 12.239156 7.971784 9.161691 20 C 3.979761 7.629692 9.468514 4.746037 6.046892 21 C 4.695408 8.721526 10.825982 6.070221 7.045367 22 C 6.069392 9.946160 11.621582 6.956296 7.953973 23 C 6.759370 10.210738 11.200746 6.758591 7.995045 24 C 6.292598 9.301522 9.895115 5.600525 7.130592 25 C 4.977809 7.982468 8.958207 4.462494 6.107442 26 C 5.260604 2.372589 3.623905 2.357199 3.010976 27 C 6.418347 3.621794 2.346561 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032856 4.671298 29 C 7.834918 3.615025 2.350759 4.945468 5.144011 30 C 6.921815 2.342287 3.607605 4.795735 4.706059 31 C 5.601524 1.352775 4.066060 3.684372 3.676238 32 H 7.996718 6.915250 6.805637 4.783536 3.123007 33 H 6.773487 3.408127 5.051733 4.296224 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237393 35 H 2.843254 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243666 10.599966 6.037768 6.842580 37 H 4.419285 8.733943 11.357562 6.574316 7.300248 38 H 6.766167 10.809410 12.671113 7.978633 8.805127 39 H 7.118209 9.740336 9.732069 5.787299 7.455008 40 H 4.921869 7.361147 7.946761 3.611230 5.605517 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112974 43 H 7.363312 2.554622 4.507585 5.765148 5.436249 44 H 4.147547 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840094 6.765681 2.719870 2.043210 46 H 4.204662 4.648919 5.471701 2.621515 5.175839 47 H 3.462406 4.386882 6.570146 3.939622 5.954463 48 H 4.608776 3.468557 4.877588 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428831 0.000000 9 N 9.174316 11.262344 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949271 0.000000 11 C 2.201495 1.321381 5.661944 11.333834 2.085491 12 C 2.431347 3.599747 3.369476 10.035821 3.469843 13 C 3.294096 4.408516 2.965741 10.002562 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723481 15 C 5.733889 6.924708 3.169294 10.357385 6.776256 16 C 4.709289 6.425941 1.304314 8.888203 5.980350 17 C 6.026520 8.034776 2.305407 7.756077 7.342361 18 C 5.239037 7.363630 1.377528 6.858529 6.544693 19 C 8.241494 10.387363 6.482332 1.162447 9.101398 20 C 5.627292 7.864362 2.461131 5.389824 6.850483 21 C 6.544134 8.796203 3.730672 4.829841 7.723931 22 C 7.267421 9.518142 4.875011 3.508292 8.339690 23 C 7.187712 9.398171 5.085758 2.591224 8.166567 24 C 6.361099 8.529370 4.248288 3.509031 7.341333 25 C 5.528328 7.723620 2.867695 4.831147 6.642121 26 C 4.020020 4.364045 4.422004 11.336534 4.649147 27 C 4.392771 4.472592 5.178353 11.502847 4.771724 28 C 5.477261 5.047314 6.527625 12.816206 5.617905 29 C 6.168897 5.503010 7.202513 13.906876 6.291067 30 C 5.910145 5.410798 6.683837 13.779428 6.198065 31 C 4.904458 4.860917 5.358900 12.560479 5.426617 32 H 2.100158 2.150233 6.354094 9.653336 1.081882 33 H 3.230263 2.148814 6.155131 12.277564 3.145609 34 H 3.250705 5.033360 1.907763 8.156678 4.390499 35 H 5.082883 6.124313 3.320606 10.941214 6.138535 36 H 6.896279 8.924534 3.349373 7.712748 8.196454 37 H 6.916029 9.122423 4.071972 5.633674 8.120435 38 H 8.100656 10.332435 5.833656 3.490685 9.141732 39 H 6.617802 8.672932 4.888207 3.492413 7.477149 40 H 5.113177 7.202319 2.520604 5.645557 6.203457 41 H 4.183821 4.542645 4.921151 10.694481 4.576751 42 H 7.116279 6.228517 8.275873 14.908417 7.115920 43 H 6.706925 6.081065 7.445289 14.692670 6.967125 44 H 3.259191 3.956115 4.080556 10.965841 4.116206 45 H 2.519570 4.185867 2.760090 9.209530 3.748490 46 H 5.634117 6.957474 2.985754 9.629463 6.661377 47 H 6.633651 7.914396 3.468599 10.539651 7.738003 48 H 6.077373 6.932104 4.175957 11.318647 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965543 2.519061 1.503228 2.479230 17 C 7.206675 4.782648 4.811809 3.912256 4.669379 18 C 6.668399 4.379652 4.264190 3.667535 4.343077 19 C 10.372464 8.959374 8.919461 8.913839 9.256537 20 C 7.384578 5.359479 5.276394 4.929843 5.474042 21 C 8.377956 6.405271 6.523196 6.142311 6.763310 22 C 9.257166 7.483812 7.588854 7.339880 7.878807 23 C 9.254693 7.671065 7.620576 7.537463 7.927698 24 C 8.365492 6.824786 6.588374 6.593487 6.867880 25 C 7.388029 5.626409 5.333144 5.231902 5.558175 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722117 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654218 29 C 4.687380 5.081692 4.350803 5.121834 5.093487 30 C 4.352958 4.392765 3.848346 4.420319 4.634647 31 C 3.662050 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211673 6.627659 7.626976 33 H 1.081165 2.856223 3.584157 4.860729 5.903609 34 H 4.393248 2.660801 1.921889 2.471306 3.063475 35 H 4.900340 2.736176 2.167519 1.093514 2.153953 36 H 8.125356 5.740518 5.871100 4.948550 5.668963 37 H 8.623999 6.561603 6.817063 6.309182 7.040487 38 H 10.097004 8.346861 8.551737 8.271209 8.857158 39 H 8.612337 7.280014 6.928642 7.069270 7.210600 40 H 6.834599 5.136171 4.614371 4.607186 4.787170 41 H 4.015236 3.823540 2.724450 3.859962 3.813351 42 H 5.519587 6.129675 5.434664 6.172694 6.057647 43 H 4.999098 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188402 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732217 4.175422 46 H 6.066948 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282114 6.756337 27 C 4.868422 7.230354 6.545454 10.513788 7.360892 28 C 6.122769 8.523084 7.898119 11.848202 8.740505 29 C 6.573662 8.983877 8.545986 12.899219 9.539434 30 C 5.869055 8.214324 7.959011 12.720562 9.088494 31 C 4.527719 6.852621 6.606898 11.480717 7.760638 32 H 6.766103 7.943253 7.057139 8.899282 7.152633 33 H 5.721521 7.617192 7.213855 11.286192 8.078245 34 H 2.424905 4.172535 3.157305 7.094212 3.769957 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779526 4.033439 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748414 6.894349 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514816 8.776121 8.661960 13.615660 9.866205 44 H 3.377435 5.133829 5.001941 9.873148 6.122239 45 H 2.553699 3.920521 3.531728 8.119377 4.475505 46 H 2.763881 4.792073 4.182824 8.565712 5.078427 47 H 2.689415 4.480475 4.393010 9.429878 5.578907 48 H 3.434330 5.703754 5.399354 10.233995 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030443 9.070782 9.022839 7.913543 6.703403 27 C 8.694176 9.600961 9.353260 8.130385 7.046303 28 C 10.076944 10.983911 10.711871 9.467201 8.407670 29 C 10.839561 11.846176 11.700408 10.510418 9.369546 30 C 10.323216 11.429820 11.446944 10.351622 9.121685 31 C 8.969769 10.100249 10.178812 9.135869 7.874096 32 H 7.935233 8.383770 8.106398 7.335170 6.827077 33 H 9.098249 10.062468 10.118090 9.212560 8.154977 34 H 5.102219 5.996368 5.841029 4.723043 3.529153 35 H 6.800780 8.069993 8.397526 7.540877 6.166310 36 H 2.928332 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037405 8.658446 7.383505 6.400742 42 H 11.916877 12.912454 12.737794 11.527240 10.408348 43 H 11.054542 12.213349 12.313457 11.264012 10.001442 44 H 7.089064 8.246172 8.555596 7.777350 6.541468 45 H 5.419153 6.518016 6.812561 6.091499 4.901700 46 H 6.433536 7.420456 7.299718 6.144565 4.914764 47 H 6.773999 7.930223 8.086156 7.123692 5.812316 48 H 7.826130 8.928373 8.927829 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602830 6.421565 7.185115 7.198482 33 H 3.146052 3.667050 4.075630 4.067776 3.593449 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335677 9.140621 10.510384 11.159354 10.518561 38 H 10.050186 10.625921 12.011068 12.843942 12.381480 39 H 8.135187 8.166962 9.449443 10.585153 10.568396 40 H 5.882139 6.108450 7.447386 8.458357 8.302518 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984975 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321363 3.651561 4.732838 5.438468 5.221471 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187414 3.923983 4.232596 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464852 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021870 4.968821 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850472 8.748181 8.540556 5.215073 5.204980 37 H 9.141738 8.398326 9.278426 5.632264 6.814798 38 H 11.035867 9.143820 10.905556 7.020999 8.938996 39 H 9.430093 7.381615 9.485123 5.010792 8.078682 40 H 7.114310 6.455536 7.563536 2.741033 5.624199 41 H 3.368866 5.263984 4.229906 3.170420 4.520191 42 H 3.389600 7.965422 4.834763 6.929699 6.060201 43 H 2.135722 7.988072 4.097725 6.552744 4.572316 44 H 2.805731 5.153782 2.678464 3.641383 2.557892 45 H 4.104094 4.597998 3.787166 2.554564 3.024517 46 H 4.246285 7.404451 6.242964 2.640670 3.062152 47 H 4.424730 8.586369 6.822057 3.872558 2.512545 48 H 3.062971 7.870793 5.724475 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802586 10.084129 7.318134 5.417751 42 H 11.087428 12.242494 13.915517 11.560479 9.477011 43 H 9.722764 11.166671 13.133766 11.533027 9.224037 44 H 6.024558 7.104019 9.055572 8.290710 6.096710 45 H 4.825727 5.525550 7.338749 6.660936 4.587002 46 H 5.803483 6.868652 8.445213 6.372340 4.036970 47 H 5.371170 6.958311 8.858502 7.543628 5.157170 48 H 6.700472 8.105881 9.917540 8.081709 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393712 6.056791 4.762208 4.403496 47 H 4.891592 6.870749 5.982615 4.904772 4.822386 48 H 3.550468 5.129569 4.542702 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695482053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000038 -0.000003 0.000008 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3133 1513. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 0.000000498 0.000000152 2 9 0.000000276 0.000001004 0.000000603 3 9 -0.000000259 0.000000576 0.000000014 4 8 -0.000000081 0.000000043 -0.000000191 5 7 0.000000554 -0.000000157 0.000000393 6 7 0.000000548 -0.000000445 0.000000315 7 7 0.000000831 -0.000000329 0.000000537 8 7 -0.000000196 -0.000000041 -0.000000054 9 7 -0.000000478 -0.000001918 -0.000001083 10 6 0.000000708 -0.000000657 0.000000391 11 6 0.000000718 -0.000000012 0.000000715 12 6 0.000000449 0.000000107 0.000000372 13 6 0.000000068 0.000000385 0.000000191 14 6 -0.000000089 0.000000587 0.000000085 15 6 -0.000000448 0.000000719 -0.000000115 16 6 -0.000000013 0.000000243 0.000000103 17 6 -0.000000013 0.000000078 -0.000000107 18 6 -0.000000165 -0.000000143 -0.000000235 19 6 -0.000000321 -0.000001708 -0.000000836 20 6 -0.000000242 -0.000000517 -0.000000392 21 6 -0.000000124 -0.000000752 -0.000000369 22 6 -0.000000096 -0.000001128 -0.000000561 23 6 -0.000000434 -0.000001210 -0.000000771 24 6 -0.000000471 -0.000001076 -0.000000733 25 6 -0.000000297 -0.000000766 -0.000000520 26 6 0.000000021 0.000000552 0.000000298 27 6 -0.000000007 0.000000432 0.000000002 28 6 -0.000000119 0.000000681 0.000000138 29 6 0.000000023 0.000001000 0.000000383 30 6 0.000000204 0.000001090 0.000000470 31 6 0.000000095 0.000000948 0.000000399 32 1 0.000000788 -0.000000905 0.000000332 33 1 0.000000722 0.000000266 0.000000693 34 1 -0.000000163 -0.000000138 -0.000000044 35 1 -0.000000023 0.000000820 0.000000261 36 1 -0.000000023 0.000000027 -0.000000034 37 1 -0.000000015 -0.000000598 -0.000000220 38 1 -0.000000105 -0.000001257 -0.000000540 39 1 -0.000000552 -0.000001202 -0.000000852 40 1 -0.000000449 -0.000000558 -0.000000568 41 1 -0.000000184 0.000000199 -0.000000091 42 1 0.000000015 0.000001147 0.000000438 43 1 0.000000267 0.000001341 0.000000705 44 1 0.000000492 0.000000406 0.000000523 45 1 0.000000386 0.000000005 0.000000358 46 1 -0.000000576 0.000000517 -0.000000308 47 1 -0.000000594 0.000000895 -0.000000169 48 1 -0.000000470 0.000000952 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000027 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= 8.05D-11 DEPred=-1.22D-11 R=-6.60D+00 Trust test=-6.60D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00186 0.00295 0.00325 0.00409 0.00709 Eigenvalues --- 0.00826 0.00959 0.01111 0.01413 0.01641 Eigenvalues --- 0.01808 0.01923 0.02053 0.02067 0.02080 Eigenvalues --- 0.02139 0.02152 0.02182 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02260 0.02263 0.02278 0.02295 0.02424 Eigenvalues --- 0.02492 0.02503 0.03230 0.04639 0.04700 Eigenvalues --- 0.04922 0.05137 0.05498 0.05559 0.05597 Eigenvalues --- 0.05771 0.06006 0.06746 0.06886 0.07376 Eigenvalues --- 0.07434 0.08531 0.08587 0.09848 0.12774 Eigenvalues --- 0.15189 0.15575 0.15783 0.15882 0.15960 Eigenvalues --- 0.15991 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16167 0.16935 0.18571 Eigenvalues --- 0.19021 0.19359 0.20856 0.22016 0.22168 Eigenvalues --- 0.22460 0.22972 0.23257 0.23494 0.23968 Eigenvalues --- 0.24430 0.24680 0.24865 0.24940 0.25032 Eigenvalues --- 0.25126 0.25337 0.25806 0.26268 0.27392 Eigenvalues --- 0.27833 0.29580 0.29805 0.30268 0.31306 Eigenvalues --- 0.32794 0.33624 0.34440 0.34500 0.34511 Eigenvalues --- 0.34618 0.34698 0.34800 0.35339 0.35417 Eigenvalues --- 0.35427 0.35471 0.35494 0.35501 0.35667 Eigenvalues --- 0.35784 0.35967 0.36045 0.36529 0.36935 Eigenvalues --- 0.40086 0.40297 0.41148 0.42122 0.42454 Eigenvalues --- 0.42995 0.44657 0.45509 0.45986 0.46740 Eigenvalues --- 0.46860 0.46977 0.47597 0.47756 0.48080 Eigenvalues --- 0.48295 0.49098 0.49231 0.50897 0.51552 Eigenvalues --- 0.52588 0.54038 0.54369 0.56614 0.59611 Eigenvalues --- 0.63398 0.67942 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.13699547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86085350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 -0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56238 0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57519 0.00000 0.00000 0.00001 0.00001 2.57520 D16 0.53495 0.00000 0.00000 0.00001 0.00001 0.53495 D17 1.53884 0.00000 0.00000 0.00001 0.00001 1.53885 D18 -0.60677 0.00000 0.00000 0.00001 0.00001 -0.60676 D19 -2.64702 0.00000 0.00000 0.00001 0.00001 -2.64701 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 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0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.561915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976216 6.694763 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385681 9.362135 -0.037213 4 8 0 1.081145 8.426676 4.478196 5 7 0 1.112109 11.203154 5.091039 6 7 0 2.121024 10.930787 5.943340 7 7 0 2.693658 12.620103 4.554219 8 7 0 -0.489478 7.380929 6.490348 9 7 0 3.765177 4.212904 11.971176 10 6 0 3.042572 11.805253 5.581962 11 6 0 1.470605 12.207281 4.271785 12 6 0 -0.110447 10.433800 5.115698 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352718 8.342372 4.378584 15 6 0 -1.365405 7.118358 3.455840 16 6 0 -1.475688 7.893882 5.808070 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769078 19 6 0 2.980337 4.693051 11.260706 20 6 0 0.123025 6.437690 8.679481 21 6 0 -0.115276 6.360991 10.059324 22 6 0 0.815514 5.787432 10.908886 23 6 0 2.015228 5.282800 10.387686 24 6 0 2.268786 5.360772 9.012035 25 6 0 1.328240 5.933689 8.171148 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290389 1.977406 28 6 0 1.298773 9.721234 0.664971 29 6 0 0.334489 10.506839 0.054048 30 6 0 -0.784004 10.869555 0.796807 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999151 11.859986 6.084386 33 1 0 0.817730 12.603251 3.506357 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211590 8.976505 4.141968 36 1 0 -2.733925 7.069899 8.956928 37 1 0 -1.029154 6.767851 10.479559 38 1 0 0.623844 5.735037 11.975151 39 1 0 3.197262 4.970158 8.609482 40 1 0 1.519173 5.987835 7.105233 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457844 10.824866 -0.975035 43 1 0 -1.571149 11.482241 0.371399 44 1 0 -0.941240 11.084631 4.838257 45 1 0 -0.252088 10.109408 6.148107 46 1 0 -0.484086 6.498933 3.637843 47 1 0 -2.259484 6.516002 3.635498 48 1 0 -1.365072 7.426617 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880610 5.595561 2.843477 0.000000 6 N 5.929240 5.180975 6.188516 3.081974 1.348521 7 N 7.626367 5.322558 5.638302 4.493418 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374077 9 N 9.342941 12.683793 13.138455 9.005812 10.160642 10 C 7.209981 5.840108 6.162424 4.059591 2.080916 11 C 6.591070 4.015303 5.244014 3.806213 1.344607 12 C 4.083912 3.010233 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712599 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771074 4.069492 5.336439 19 C 8.183347 11.567877 12.239156 7.971783 9.161687 20 C 3.979761 7.629690 9.468514 4.746036 6.046888 21 C 4.695408 8.721515 10.825974 6.070211 7.045344 22 C 6.069393 9.946150 11.621576 6.956288 7.953952 23 C 6.759370 10.210735 11.200747 6.758589 7.995041 24 C 6.292596 9.301527 9.895124 5.600532 7.130606 25 C 4.977808 7.982474 8.958215 4.462503 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834918 3.615025 2.350759 4.945468 5.144009 30 C 6.921815 2.342287 3.607605 4.795735 4.706057 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996723 6.915246 6.805624 4.783536 3.123007 33 H 6.773482 3.408123 5.051752 4.296235 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037767 6.842578 37 H 4.419286 8.733924 11.357548 6.574299 7.300210 38 H 6.766169 10.809395 12.671102 7.978620 8.805095 39 H 7.118208 9.740347 9.732084 5.787313 7.455035 40 H 4.921866 7.361161 7.946778 3.611251 5.605553 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363311 2.554621 4.507585 5.765148 5.436246 44 H 4.147544 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648920 5.471703 2.621514 5.175840 47 H 3.462407 4.386883 6.570148 3.939622 5.954463 48 H 4.608777 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428833 0.000000 9 N 9.174312 11.262344 7.627446 0.000000 10 C 1.320809 1.357195 5.733689 9.949270 0.000000 11 C 2.201495 1.321381 5.661945 11.333832 2.085490 12 C 2.431347 3.599747 3.369473 10.035815 3.469843 13 C 3.294094 4.408519 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924711 3.169295 10.357388 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026522 8.034773 2.305407 7.756076 7.342362 18 C 5.239037 7.363629 1.377528 6.858528 6.544694 19 C 8.241490 10.387363 6.482331 1.162447 9.101397 20 C 5.627290 7.864361 2.461130 5.389824 6.850483 21 C 6.544112 8.796179 3.730669 4.829841 7.723908 22 C 7.267400 9.518120 4.875009 3.508292 8.339669 23 C 7.187709 9.398170 5.085758 2.591224 8.166566 24 C 6.361116 8.529392 4.248289 3.509031 7.341354 25 C 5.528347 7.723644 2.867697 4.831147 6.642144 26 C 4.020014 4.364046 4.422004 11.336532 4.649143 27 C 4.392762 4.472595 5.178354 11.502847 4.771718 28 C 5.477252 5.047315 6.527625 12.816205 5.617897 29 C 6.168889 5.503008 7.202513 13.906875 6.291059 30 C 5.910139 5.410795 6.683837 13.779426 6.198059 31 C 4.904452 4.860915 5.358900 12.560477 5.426612 32 H 2.100159 2.150233 6.354097 9.653336 1.081882 33 H 3.230262 2.148814 6.155132 12.277562 3.145609 34 H 3.250704 5.033366 1.907763 8.156677 4.390501 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896281 8.924531 3.349372 7.712745 8.196455 37 H 6.915992 9.122381 4.071967 5.633674 8.120396 38 H 8.100624 10.332400 5.833653 3.490685 9.141697 39 H 6.617832 8.672972 4.888210 3.492413 7.477188 40 H 5.113217 7.202365 2.520609 5.645557 6.203503 41 H 4.183812 4.542651 4.921152 10.694481 4.576747 42 H 7.116270 6.228515 8.275873 14.908417 7.115911 43 H 6.706920 6.081060 7.445289 14.692667 6.967118 44 H 3.259192 3.956113 4.080552 10.965834 4.116205 45 H 2.519574 4.185867 2.760087 9.209523 3.748492 46 H 5.634114 6.957480 2.985755 9.629465 6.661378 47 H 6.633650 7.914399 3.468601 10.539655 7.738003 48 H 6.077369 6.932106 4.175957 11.318649 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668397 4.379647 4.264189 3.667534 4.343078 19 C 10.372462 8.959368 8.919459 8.913838 9.256539 20 C 7.384575 5.359473 5.276392 4.929842 5.474044 21 C 8.377932 6.405251 6.523185 6.142307 6.763315 22 C 9.257144 7.483794 7.588844 7.339877 7.878811 23 C 9.254690 7.671059 7.620573 7.537462 7.927700 24 C 8.365510 6.824794 6.588380 6.593489 6.867879 25 C 7.388049 5.626419 5.333151 5.231905 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722125 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654219 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352959 4.392765 3.848346 4.420319 4.634648 31 C 3.662051 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584164 4.860732 5.903616 34 H 4.393254 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871098 4.948550 5.668964 37 H 8.623958 6.561571 6.817045 6.309176 7.040493 38 H 10.096970 8.346835 8.551723 8.271204 8.857164 39 H 8.612370 7.280031 6.928654 7.069274 7.210598 40 H 6.834639 5.136196 4.614389 4.607192 4.787164 41 H 4.015246 3.823539 2.724450 3.859963 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095491 5.347858 44 H 2.719969 1.091225 2.188401 2.810800 4.221649 45 H 3.299898 1.091403 2.176379 2.732217 4.175423 46 H 6.066955 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749562 10.282113 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480715 7.760636 32 H 6.766106 7.943257 7.057141 8.899283 7.152634 33 H 5.721521 7.617186 7.213851 11.286189 8.078241 34 H 2.424905 4.172534 3.157305 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661959 13.615658 9.866203 44 H 3.377433 5.133824 5.001936 9.873141 6.122232 45 H 2.553699 3.920517 3.531723 8.119370 4.475498 46 H 2.763881 4.792074 4.182826 8.565715 5.078430 47 H 2.689416 4.480478 4.393013 9.429882 5.578911 48 H 3.434331 5.703756 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022837 7.913550 6.703410 27 C 8.694168 9.600953 9.353259 8.130393 7.046311 28 C 10.076936 10.983903 10.711871 9.467208 8.407678 29 C 10.839552 11.846168 11.700407 10.510425 9.369554 30 C 10.323206 11.429811 11.446942 10.351628 9.121692 31 C 8.969758 10.100239 10.178810 9.135875 7.874103 32 H 7.935211 8.383749 8.106399 7.335194 6.827103 33 H 9.098224 10.062446 10.118087 9.212576 8.154996 34 H 5.102210 5.996360 5.841027 4.723049 3.529162 35 H 6.800776 8.069989 8.397525 7.540879 6.166313 36 H 2.928336 4.248927 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037398 8.658446 7.383513 6.400751 42 H 11.916868 12.912446 12.737793 11.527247 10.408356 43 H 11.054532 12.213339 12.313455 11.264018 10.001449 44 H 7.089043 8.246153 8.555589 7.777356 6.541476 45 H 5.419130 6.517996 6.812554 6.091505 4.901710 46 H 6.433543 7.420462 7.299721 6.144563 4.914761 47 H 6.774009 7.930233 8.086160 7.123689 5.812312 48 H 7.826134 8.928376 8.927831 7.816193 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602822 6.421554 7.185105 7.198474 33 H 3.146062 3.667066 4.075647 4.067789 3.593455 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335660 9.140606 10.510368 11.159338 10.518544 38 H 10.050172 10.625909 12.011056 12.843929 12.381466 39 H 8.135200 8.166976 9.449457 10.585166 10.568409 40 H 5.882157 6.108468 7.447403 8.458373 8.302533 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464845 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021871 4.968829 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748185 8.540548 5.215072 5.204980 37 H 9.141720 8.398288 9.278384 5.632249 6.814790 38 H 11.035853 9.143785 10.905523 7.020988 8.938991 39 H 9.430105 7.381658 9.485155 5.010804 8.078687 40 H 7.114326 6.455584 7.563574 2.741055 5.624205 41 H 3.368866 5.263976 4.229924 3.170420 4.520192 42 H 3.389600 7.965410 4.834775 6.929700 6.060201 43 H 2.135722 7.988064 4.097728 6.552745 4.572316 44 H 2.805731 5.153782 2.678458 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024518 46 H 4.246286 7.404450 6.242973 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512545 48 H 3.062972 7.870789 5.724483 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802572 10.084118 7.318149 5.417770 42 H 11.087428 12.242478 13.915504 11.560493 9.477026 43 H 9.722763 11.166653 13.133751 11.533039 9.224051 44 H 6.024553 7.103985 9.055545 8.290725 6.096732 45 H 4.825723 5.525515 7.338721 6.660951 4.587027 46 H 5.803485 6.868660 8.445221 6.372336 4.036962 47 H 5.371174 6.958326 8.858516 7.543622 5.157157 48 H 6.700474 8.105885 9.917544 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490577 6.393714 6.056792 4.762207 4.403496 47 H 4.891593 6.870750 5.982615 4.904770 4.822386 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695749957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000476 0.000000142 2 9 0.000000327 0.000000988 0.000000583 3 9 -0.000000199 0.000000555 -0.000000029 4 8 -0.000000098 -0.000000003 -0.000000042 5 7 0.000000557 -0.000000059 0.000000445 6 7 0.000000564 -0.000000467 0.000000330 7 7 0.000000838 -0.000000353 0.000000570 8 7 -0.000000221 0.000000044 -0.000000272 9 7 -0.000000482 -0.000001929 -0.000001086 10 6 0.000000721 -0.000000618 0.000000412 11 6 0.000000687 -0.000000060 0.000000552 12 6 0.000000375 0.000000162 0.000000385 13 6 0.000000032 0.000000327 0.000000101 14 6 -0.000000152 0.000000540 0.000000124 15 6 -0.000000461 0.000000759 -0.000000138 16 6 -0.000000102 0.000000379 -0.000000012 17 6 -0.000000128 0.000000086 -0.000000010 18 6 -0.000000119 -0.000000206 -0.000000101 19 6 -0.000000230 -0.000001737 -0.000000753 20 6 -0.000000190 -0.000000568 -0.000000340 21 6 -0.000000132 -0.000000744 -0.000000415 22 6 -0.000000337 -0.000001059 -0.000000507 23 6 -0.000000364 -0.000001261 -0.000000748 24 6 -0.000000385 -0.000001049 -0.000000855 25 6 -0.000000426 -0.000000663 -0.000000571 26 6 0.000000059 0.000000565 0.000000166 27 6 -0.000000178 0.000000477 0.000000146 28 6 -0.000000099 0.000000653 0.000000198 29 6 0.000000031 0.000001002 0.000000325 30 6 0.000000111 0.000001113 0.000000566 31 6 0.000000218 0.000000830 0.000000503 32 1 0.000000769 -0.000000913 0.000000340 33 1 0.000000756 0.000000251 0.000000720 34 1 -0.000000108 -0.000000088 -0.000000159 35 1 0.000000019 0.000000784 0.000000284 36 1 -0.000000066 0.000000018 -0.000000025 37 1 0.000000006 -0.000000662 -0.000000221 38 1 -0.000000116 -0.000001291 -0.000000512 39 1 -0.000000496 -0.000001203 -0.000000868 40 1 -0.000000409 -0.000000552 -0.000000540 41 1 -0.000000207 0.000000216 -0.000000106 42 1 0.000000016 0.000001164 0.000000392 43 1 0.000000253 0.000001362 0.000000674 44 1 0.000000527 0.000000388 0.000000591 45 1 0.000000406 0.000000013 0.000000322 46 1 -0.000000585 0.000000515 -0.000000316 47 1 -0.000000566 0.000000900 -0.000000180 48 1 -0.000000470 0.000000917 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000036 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= -5.91D-11 DEPred=-4.56D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00301 0.00324 0.00411 0.00717 Eigenvalues --- 0.00828 0.00957 0.01102 0.01415 0.01640 Eigenvalues --- 0.01808 0.01923 0.02052 0.02067 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02259 0.02264 0.02278 0.02295 0.02422 Eigenvalues --- 0.02493 0.02502 0.03225 0.04640 0.04699 Eigenvalues --- 0.04865 0.05132 0.05498 0.05561 0.05597 Eigenvalues --- 0.05736 0.05996 0.06745 0.06881 0.07373 Eigenvalues --- 0.07436 0.08526 0.08581 0.09845 0.12780 Eigenvalues --- 0.15213 0.15579 0.15774 0.15879 0.15959 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16170 0.16946 0.18522 Eigenvalues --- 0.18997 0.19352 0.20872 0.22013 0.22109 Eigenvalues --- 0.22418 0.22972 0.23261 0.23492 0.23971 Eigenvalues --- 0.24408 0.24672 0.24869 0.24941 0.25033 Eigenvalues --- 0.25120 0.25338 0.25807 0.26251 0.27406 Eigenvalues --- 0.27844 0.29578 0.29805 0.30288 0.31301 Eigenvalues --- 0.32808 0.33628 0.34424 0.34489 0.34510 Eigenvalues --- 0.34598 0.34694 0.34800 0.35339 0.35417 Eigenvalues --- 0.35427 0.35469 0.35491 0.35501 0.35666 Eigenvalues --- 0.35782 0.35966 0.36038 0.36516 0.36934 Eigenvalues --- 0.40071 0.40255 0.41175 0.42145 0.42454 Eigenvalues --- 0.43017 0.44607 0.45512 0.45956 0.46721 Eigenvalues --- 0.46871 0.46986 0.47599 0.47742 0.48079 Eigenvalues --- 0.48293 0.49078 0.49170 0.50873 0.51526 Eigenvalues --- 0.52586 0.54032 0.54366 0.56630 0.59617 Eigenvalues --- 0.63426 0.67789 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.60753097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85223334D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.169767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976224 6.694768 2 9 0 -1.996083 10.814596 2.800341 3 9 0 2.385672 9.362120 -0.037218 4 8 0 1.081144 8.426681 4.478198 5 7 0 1.112116 11.203156 5.091035 6 7 0 2.121022 10.930794 5.943347 7 7 0 2.693677 12.620088 4.554208 8 7 0 -0.489478 7.380937 6.490353 9 7 0 3.765179 4.212901 11.971174 10 6 0 3.042578 11.805250 5.581965 11 6 0 1.470624 12.207269 4.271769 12 6 0 -0.110444 10.433808 5.115694 13 6 0 -0.055379 9.193670 4.183585 14 6 0 -1.352720 8.342379 4.378589 15 6 0 -1.365411 7.118364 3.455847 16 6 0 -1.475688 7.893891 5.808075 17 6 0 -2.183917 7.277339 8.050176 18 6 0 -0.864558 7.032011 7.769082 19 6 0 2.980338 4.693048 11.260705 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115295 6.360949 10.059321 22 6 0 0.815495 5.787388 10.908882 23 6 0 2.015229 5.282799 10.387686 24 6 0 2.268806 5.360814 9.012041 25 6 0 1.328258 5.933732 8.171155 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290383 1.977403 28 6 0 1.298766 9.721224 0.664967 29 6 0 0.334482 10.506829 0.054044 30 6 0 -0.784008 10.869550 0.796803 31 6 0 -0.896214 10.438667 2.108268 32 1 0 3.999153 11.859984 6.084396 33 1 0 0.817757 12.603233 3.506331 34 1 0 0.899804 7.981510 5.328989 35 1 0 -2.211591 8.976514 4.141973 36 1 0 -2.733926 7.069905 8.956931 37 1 0 -1.029191 6.767772 10.479553 38 1 0 0.623809 5.734958 11.975142 39 1 0 3.197297 4.970233 8.609491 40 1 0 1.519208 5.987911 7.105245 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457836 10.824852 -0.975042 43 1 0 -1.571153 11.482237 0.371394 44 1 0 -0.941235 11.084642 4.838252 45 1 0 -0.252087 10.109419 6.148104 46 1 0 -0.484092 6.498938 3.637849 47 1 0 -2.259490 6.516009 3.635509 48 1 0 -1.365081 7.426621 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440883 3.880613 5.595564 2.843473 0.000000 6 N 5.929237 5.180979 6.188533 3.081978 1.348521 7 N 7.626371 5.322565 5.638299 4.493406 2.190254 8 N 2.553722 5.260804 7.402754 2.758478 4.374077 9 N 9.342943 12.683797 13.138454 9.005814 10.160646 10 C 7.209980 5.840114 6.162437 4.059588 2.080916 11 C 6.591077 4.015308 5.244002 3.806199 1.344607 12 C 4.083917 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712596 3.806517 5.595228 2.956776 5.049506 16 C 1.734742 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520157 4.973995 5.918816 18 C 2.540691 6.346392 8.771074 4.069494 5.336443 19 C 8.183348 11.567881 12.239155 7.971785 9.161691 20 C 3.979761 7.629694 9.468513 4.746038 6.046893 21 C 4.695407 8.721533 10.825986 6.070227 7.045380 22 C 6.069392 9.946166 11.621586 6.956301 7.953984 23 C 6.759371 10.210739 11.200746 6.758591 7.995045 24 C 6.292598 9.301518 9.895110 5.600519 7.130581 25 C 4.977810 7.982464 8.958201 4.462488 6.107429 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418347 3.621794 2.346560 2.647766 3.654950 28 C 7.588036 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996719 6.915252 6.805645 4.783536 3.123007 33 H 6.773494 3.408129 5.051723 4.296217 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237391 35 H 2.843254 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243668 10.599965 6.037769 6.842584 37 H 4.419284 8.733955 11.357571 6.574325 7.300270 38 H 6.766167 10.809418 12.671119 7.978640 8.805144 39 H 7.118210 9.740329 9.732060 5.787290 7.454988 40 H 4.921871 7.361138 7.946749 3.611215 5.605492 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112976 43 H 7.363313 2.554622 4.507585 5.765148 5.436251 44 H 4.147553 2.310565 6.148626 3.359227 2.072244 45 H 3.493726 3.840093 6.765681 2.719871 2.043209 46 H 4.204660 4.648918 5.471698 2.621516 5.175838 47 H 3.462402 4.386882 6.570145 3.939623 5.954463 48 H 4.608774 3.468556 4.877587 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428828 0.000000 9 N 9.174314 11.262340 7.627448 0.000000 10 C 1.320809 1.357195 5.733684 9.949267 0.000000 11 C 2.201495 1.321381 5.661943 11.333832 2.085491 12 C 2.431346 3.599747 3.369477 10.035823 3.469843 13 C 3.294098 4.408515 2.965741 10.002563 4.286392 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733890 6.924706 3.169295 10.357387 6.776256 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034779 2.305407 7.756078 7.342362 18 C 5.239037 7.363630 1.377528 6.858529 6.544693 19 C 8.241492 10.387359 6.482332 1.162447 9.101394 20 C 5.627292 7.864361 2.461131 5.389825 6.850482 21 C 6.544146 8.796216 3.730673 4.829842 7.723943 22 C 7.267431 9.518152 4.875012 3.508292 8.339700 23 C 7.187711 9.398168 5.085759 2.591224 8.166563 24 C 6.361085 8.529352 4.248287 3.509032 7.341315 25 C 5.528312 7.723602 2.867693 4.831147 6.642102 26 C 4.020024 4.364045 4.422004 11.336535 4.649150 27 C 4.392777 4.472591 5.178353 11.502848 4.771728 28 C 5.477268 5.047314 6.527624 12.816206 5.617910 29 C 6.168903 5.503012 7.202512 13.906876 6.291073 30 C 5.910150 5.410801 6.683837 13.779429 6.198070 31 C 4.904461 4.860920 5.358900 12.560480 5.426620 32 H 2.100158 2.150233 6.354091 9.653330 1.081882 33 H 3.230262 2.148814 6.155130 12.277562 3.145609 34 H 3.250705 5.033355 1.907763 8.156679 4.390497 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896280 8.924538 3.349373 7.712749 8.196456 37 H 6.916051 9.122448 4.071975 5.633674 8.120459 38 H 8.100673 10.332455 5.833658 3.490685 9.141750 39 H 6.617778 8.672902 4.888205 3.492414 7.477119 40 H 5.113148 7.202287 2.520601 5.645557 6.203424 41 H 4.183827 4.542643 4.921151 10.694482 4.576755 42 H 7.116285 6.228519 8.275873 14.908418 7.115926 43 H 6.706929 6.081069 7.445289 14.692671 6.967130 44 H 3.259190 3.956116 4.080558 10.965844 4.116206 45 H 2.519569 4.185867 2.760091 9.209533 3.748489 46 H 5.634119 6.957471 2.985755 9.629464 6.661377 47 H 6.633651 7.914395 3.468599 10.539652 7.738003 48 H 6.077376 6.932103 4.175957 11.318648 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782652 4.811810 3.912256 4.669377 18 C 6.668401 4.379655 4.264192 3.667535 4.343076 19 C 10.372462 8.959376 8.919462 8.913839 9.256538 20 C 7.384578 5.359482 5.276395 4.929843 5.474041 21 C 8.377969 6.405283 6.523203 6.142313 6.763308 22 C 9.257177 7.483822 7.588860 7.339881 7.878805 23 C 9.254691 7.671067 7.620577 7.537463 7.927699 24 C 8.365478 6.824780 6.588369 6.593486 6.867882 25 C 7.388014 5.626401 5.333139 5.231901 5.558178 26 C 3.299395 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582389 2.532631 3.619745 3.661445 28 C 4.383945 4.722565 3.806927 4.766820 4.654217 29 C 4.687379 5.081693 4.350803 5.121834 5.093486 30 C 4.352959 4.392765 3.848346 4.420318 4.634646 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211674 6.627659 7.626977 33 H 1.081165 2.856224 3.584153 4.860728 5.903606 34 H 4.393244 2.660801 1.921889 2.471305 3.063475 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740523 5.871101 4.948549 5.668960 37 H 8.624024 6.561623 6.817074 6.309186 7.040483 38 H 10.097022 8.346876 8.551745 8.271211 8.857155 39 H 8.612312 7.280001 6.928634 7.069268 7.210604 40 H 6.834571 5.136154 4.614359 4.607184 4.787176 41 H 4.015231 3.823540 2.724450 3.859961 3.813350 42 H 5.519587 6.129676 5.434664 6.172693 6.057645 43 H 4.999100 5.073584 4.697649 5.095491 5.347856 44 H 2.719974 1.091225 2.188402 2.810803 4.221651 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749565 10.282115 6.756337 27 C 4.868422 7.230354 6.545454 10.513788 7.360892 28 C 6.122769 8.523084 7.898119 11.848202 8.740505 29 C 6.573662 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214325 7.959012 12.720563 9.088494 31 C 4.527720 6.852623 6.606900 11.480718 7.760639 32 H 6.766101 7.943253 7.057137 8.899277 7.152630 33 H 5.721522 7.617198 7.213858 11.286190 8.078246 34 H 2.424905 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825993 2.737686 2.728292 4.581594 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748414 6.894349 42 H 7.638044 10.050784 9.622582 13.916736 10.609860 43 H 6.514817 8.776123 8.661961 13.615661 9.866206 44 H 3.377438 5.133835 5.001946 9.873151 6.122243 45 H 2.553699 3.920525 3.531732 8.119380 4.475508 46 H 2.763881 4.792071 4.182823 8.565714 5.078427 47 H 2.689415 4.480471 4.393008 9.429878 5.578906 48 H 3.434330 5.703753 5.399354 10.233996 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030449 9.070787 9.022840 7.913539 6.703398 27 C 8.694181 9.600966 9.353260 8.130380 7.046297 28 C 10.076949 10.983915 10.711871 9.467196 8.407665 29 C 10.839566 11.846181 11.700408 10.510414 9.369541 30 C 10.323222 11.429826 11.446945 10.351618 9.121680 31 C 8.969775 10.100254 10.178813 9.135865 7.874092 32 H 7.935244 8.383779 8.106393 7.335149 6.827057 33 H 9.098262 10.062479 10.118089 9.212547 8.154964 34 H 5.102224 5.996372 5.841030 4.723038 3.529147 35 H 6.800782 8.069995 8.397527 7.540876 6.166309 36 H 2.928329 4.248923 5.272123 5.286905 4.290650 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037409 8.658446 7.383499 6.400736 42 H 11.916882 12.912459 12.737794 11.527235 10.408343 43 H 11.054548 12.213354 12.313458 11.264008 10.001438 44 H 7.089077 8.246183 8.555599 7.777344 6.541461 45 H 5.419166 6.518027 6.812564 6.091493 4.901693 46 H 6.433534 7.420455 7.299719 6.144568 4.914768 47 H 6.773993 7.930219 8.086156 7.123696 5.812321 48 H 7.826129 8.928372 8.927830 7.816196 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602836 6.421573 7.185123 7.198488 33 H 3.146046 3.667041 4.075622 4.067770 3.593446 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039579 4.996676 5.053268 4.100213 36 H 7.294858 8.306589 9.594205 10.024419 9.210167 37 H 8.335688 9.140630 10.510393 11.159364 10.518572 38 H 10.050194 10.625928 12.011076 12.843950 12.381488 39 H 8.135178 8.166952 9.449434 10.585144 10.568388 40 H 5.882128 6.108439 7.447375 8.458347 8.302508 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635486 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431291 5.021869 4.968816 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850473 8.748181 8.540563 5.215073 5.204980 37 H 9.141748 8.398349 9.278450 5.632273 6.814802 38 H 11.035875 9.143838 10.905575 7.021006 8.938999 39 H 9.430085 7.381582 9.485101 5.010784 8.078680 40 H 7.114300 6.455502 7.563511 2.741019 5.624196 41 H 3.368866 5.263990 4.229897 3.170420 4.520191 42 H 3.389600 7.965431 4.834758 6.929699 6.060201 43 H 2.135722 7.988078 4.097725 6.552744 4.572316 44 H 2.805731 5.153781 2.678467 3.641384 2.557892 45 H 4.104093 4.597997 3.787168 2.554565 3.024515 46 H 4.246284 7.404451 6.242958 2.640671 3.062152 47 H 4.424729 8.586369 6.822055 3.872558 2.512545 48 H 3.062970 7.870796 5.724471 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305599 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763255 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802595 10.084136 7.318124 5.417738 42 H 11.087428 12.242503 13.915525 11.560471 9.477001 43 H 9.722765 11.166681 13.133774 11.533020 9.224028 44 H 6.024564 7.104040 9.055588 8.290699 6.096696 45 H 4.825731 5.525572 7.338765 6.660924 4.586985 46 H 5.803481 6.868648 8.445210 6.372346 4.036978 47 H 5.371166 6.958302 8.858495 7.543636 5.157181 48 H 6.700470 8.105879 9.917538 8.081712 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403497 47 H 4.891591 6.870747 5.982614 4.904773 4.822385 48 H 3.550468 5.129567 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694922050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000033 -0.000004 0.000009 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1280 221. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 0.000000476 0.000000175 2 9 0.000000265 0.000001002 0.000000613 3 9 -0.000000255 0.000000578 0.000000010 4 8 -0.000000068 0.000000013 -0.000000224 5 7 0.000000532 -0.000000135 0.000000348 6 7 0.000000613 -0.000000455 0.000000395 7 7 0.000000791 -0.000000357 0.000000532 8 7 -0.000000230 -0.000000021 -0.000000095 9 7 -0.000000470 -0.000001922 -0.000001078 10 6 0.000000692 -0.000000673 0.000000368 11 6 0.000000740 0.000000053 0.000000712 12 6 0.000000436 0.000000072 0.000000363 13 6 0.000000090 0.000000402 0.000000197 14 6 -0.000000098 0.000000560 0.000000058 15 6 -0.000000439 0.000000716 -0.000000106 16 6 0.000000068 0.000000261 0.000000065 17 6 -0.000000040 0.000000104 -0.000000092 18 6 -0.000000176 -0.000000170 -0.000000190 19 6 -0.000000420 -0.000001653 -0.000000924 20 6 -0.000000224 -0.000000532 -0.000000354 21 6 -0.000000128 -0.000000743 -0.000000417 22 6 -0.000000032 -0.000001156 -0.000000581 23 6 -0.000000396 -0.000001234 -0.000000712 24 6 -0.000000475 -0.000001079 -0.000000682 25 6 -0.000000320 -0.000000755 -0.000000512 26 6 0.000000021 0.000000554 0.000000304 27 6 0.000000004 0.000000430 -0.000000006 28 6 -0.000000149 0.000000691 0.000000150 29 6 0.000000034 0.000000998 0.000000386 30 6 0.000000228 0.000001086 0.000000445 31 6 0.000000094 0.000000945 0.000000402 32 1 0.000000774 -0.000000906 0.000000326 33 1 0.000000723 0.000000263 0.000000707 34 1 -0.000000172 -0.000000132 -0.000000023 35 1 -0.000000034 0.000000831 0.000000263 36 1 -0.000000010 0.000000024 -0.000000040 37 1 -0.000000008 -0.000000595 -0.000000214 38 1 -0.000000103 -0.000001248 -0.000000541 39 1 -0.000000555 -0.000001212 -0.000000855 40 1 -0.000000450 -0.000000570 -0.000000571 41 1 -0.000000187 0.000000202 -0.000000088 42 1 0.000000014 0.000001146 0.000000445 43 1 0.000000260 0.000001344 0.000000708 44 1 0.000000495 0.000000411 0.000000511 45 1 0.000000382 0.000000010 0.000000375 46 1 -0.000000580 0.000000523 -0.000000309 47 1 -0.000000596 0.000000897 -0.000000169 48 1 -0.000000469 0.000000957 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000036 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= 7.73D-12 DEPred=-1.17D-11 R=-6.61D-01 Trust test=-6.61D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00191 0.00294 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00959 0.01107 0.01414 0.01641 Eigenvalues --- 0.01808 0.01923 0.02053 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02242 Eigenvalues --- 0.02260 0.02263 0.02278 0.02295 0.02424 Eigenvalues --- 0.02492 0.02503 0.03230 0.04638 0.04698 Eigenvalues --- 0.04901 0.05140 0.05499 0.05558 0.05597 Eigenvalues --- 0.05771 0.06000 0.06743 0.06887 0.07384 Eigenvalues --- 0.07430 0.08532 0.08587 0.09848 0.12774 Eigenvalues --- 0.15185 0.15579 0.15787 0.15878 0.15960 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16021 0.16078 0.16167 0.16931 0.18557 Eigenvalues --- 0.19021 0.19358 0.20861 0.22015 0.22164 Eigenvalues --- 0.22443 0.22972 0.23257 0.23496 0.23966 Eigenvalues --- 0.24428 0.24673 0.24864 0.24941 0.25032 Eigenvalues --- 0.25121 0.25341 0.25807 0.26259 0.27383 Eigenvalues --- 0.27835 0.29577 0.29805 0.30268 0.31305 Eigenvalues --- 0.32797 0.33626 0.34434 0.34495 0.34509 Eigenvalues --- 0.34607 0.34695 0.34800 0.35339 0.35417 Eigenvalues --- 0.35428 0.35470 0.35493 0.35501 0.35667 Eigenvalues --- 0.35788 0.35967 0.36050 0.36518 0.36930 Eigenvalues --- 0.40072 0.40274 0.41160 0.42133 0.42454 Eigenvalues --- 0.42995 0.44660 0.45508 0.45982 0.46733 Eigenvalues --- 0.46865 0.46980 0.47593 0.47750 0.48078 Eigenvalues --- 0.48294 0.49099 0.49203 0.50908 0.51548 Eigenvalues --- 0.52597 0.54044 0.54371 0.56615 0.59609 Eigenvalues --- 0.63405 0.67834 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.45748157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90942985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.051604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976217 6.694763 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385681 9.362134 -0.037213 4 8 0 1.081145 8.426676 4.478197 5 7 0 1.112110 11.203155 5.091038 6 7 0 2.121025 10.930788 5.943338 7 7 0 2.693657 12.620105 4.554217 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765176 4.212902 11.971176 10 6 0 3.042572 11.805255 5.581960 11 6 0 1.470604 12.207282 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352717 8.342373 4.378585 15 6 0 -1.365405 7.118358 3.455841 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980336 4.693048 11.260706 20 6 0 0.123025 6.437690 8.679482 21 6 0 -0.115278 6.360988 10.059325 22 6 0 0.815512 5.787428 10.908887 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268787 5.360774 9.012036 25 6 0 1.328241 5.933691 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334488 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999152 11.859988 6.084382 33 1 0 0.817728 12.603252 3.506357 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141968 36 1 0 -2.733925 7.069900 8.956928 37 1 0 -1.029157 6.767845 10.479558 38 1 0 0.623840 5.735031 11.975151 39 1 0 3.197264 4.970162 8.609483 40 1 0 1.519176 5.987840 7.105234 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941239 11.084632 4.838257 45 1 0 -0.252087 10.109409 6.148107 46 1 0 -0.484086 6.498933 3.637844 47 1 0 -2.259484 6.516003 3.635499 48 1 0 -1.365072 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880610 5.595561 2.843478 0.000000 6 N 5.929241 5.180975 6.188514 3.081974 1.348521 7 N 7.626367 5.322557 5.638302 4.493419 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342941 12.683793 13.138456 9.005813 10.160645 10 C 7.209982 5.840107 6.162422 4.059591 2.080916 11 C 6.591070 4.015302 5.244015 3.806214 1.344607 12 C 4.083912 3.010233 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712599 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333102 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567878 12.239157 7.971784 9.161690 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721516 10.825976 6.070213 7.045348 22 C 6.069392 9.946151 11.621577 6.956289 7.953956 23 C 6.759370 10.210736 11.200747 6.758590 7.995043 24 C 6.292596 9.301526 9.895123 5.600532 7.130606 25 C 4.977808 7.982473 8.958215 4.462502 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795735 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996724 6.915245 6.805622 4.783536 3.123007 33 H 6.773481 3.408122 5.051754 4.296237 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842579 37 H 4.419286 8.733926 11.357550 6.574302 7.300216 38 H 6.766169 10.809397 12.671104 7.978622 8.805101 39 H 7.118208 9.740346 9.732084 5.787312 7.455034 40 H 4.921866 7.361160 7.946776 3.611249 5.605550 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436246 44 H 4.147544 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648920 5.471703 2.621514 5.175840 47 H 3.462406 4.386882 6.570148 3.939622 5.954463 48 H 4.608777 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428834 0.000000 9 N 9.174316 11.262349 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949275 0.000000 11 C 2.201495 1.321381 5.661946 11.333836 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408519 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924711 3.169295 10.357387 6.776256 16 C 4.709292 6.425943 1.304314 8.888202 5.980353 17 C 6.026524 8.034775 2.305407 7.756076 7.342364 18 C 5.239039 7.363631 1.377528 6.858528 6.544696 19 C 8.241494 10.387368 6.482331 1.162447 9.101402 20 C 5.627293 7.864364 2.461130 5.389824 6.850486 21 C 6.544117 8.796184 3.730669 4.829842 7.723914 22 C 7.267406 9.518126 4.875009 3.508292 8.339675 23 C 7.187712 9.398174 5.085758 2.591224 8.166570 24 C 6.361116 8.529393 4.248289 3.509031 7.341356 25 C 5.528347 7.723644 2.867697 4.831147 6.642145 26 C 4.020013 4.364045 4.422004 11.336533 4.649142 27 C 4.392761 4.472595 5.178354 11.502848 4.771717 28 C 5.477251 5.047315 6.527625 12.816206 5.617896 29 C 6.168888 5.503007 7.202513 13.906876 6.291058 30 C 5.910138 5.410794 6.683837 13.779427 6.198057 31 C 4.904452 4.860914 5.358900 12.560478 5.426611 32 H 2.100158 2.150233 6.354098 9.653342 1.081882 33 H 3.230263 2.148814 6.155132 12.277565 3.145609 34 H 3.250704 5.033367 1.907763 8.156677 4.390502 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924532 3.349372 7.712745 8.196457 37 H 6.915999 9.122388 4.071967 5.633674 8.120403 38 H 8.100631 10.332408 5.833654 3.490685 9.141706 39 H 6.617831 8.672971 4.888209 3.492413 7.477187 40 H 5.113214 7.202362 2.520609 5.645557 6.203500 41 H 4.183811 4.542652 4.921152 10.694482 4.576746 42 H 7.116269 6.228514 8.275873 14.908418 7.115910 43 H 6.706919 6.081059 7.445289 14.692668 6.967117 44 H 3.259193 3.956113 4.080552 10.965836 4.116205 45 H 2.519574 4.185867 2.760088 9.209524 3.748492 46 H 5.634114 6.957480 2.985755 9.629465 6.661378 47 H 6.633650 7.914399 3.468600 10.539654 7.738003 48 H 6.077369 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206672 4.782645 4.811808 3.912256 4.669380 18 C 6.668398 4.379648 4.264189 3.667534 4.343078 19 C 10.372466 8.959369 8.919459 8.913838 9.256539 20 C 7.384577 5.359474 5.276393 4.929842 5.474044 21 C 8.377936 6.405253 6.523187 6.142308 6.763314 22 C 9.257149 7.483796 7.588846 7.339877 7.878811 23 C 9.254693 7.671060 7.620574 7.537462 7.927700 24 C 8.365511 6.824793 6.588379 6.593489 6.867879 25 C 7.388049 5.626418 5.333151 5.231904 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584164 4.860732 5.903616 34 H 4.393255 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740515 5.871099 4.948550 5.668964 37 H 8.623964 6.561575 6.817047 6.309177 7.040492 38 H 10.096976 8.346839 8.551725 8.271205 8.857163 39 H 8.612370 7.280029 6.928653 7.069274 7.210598 40 H 6.834637 5.136193 4.614387 4.607191 4.787165 41 H 4.015247 3.823539 2.724450 3.859963 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707280 3.511177 2.170260 1.092926 48 H 5.862718 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766106 7.943259 7.057143 8.899288 7.152637 33 H 5.721521 7.617186 7.213852 11.286192 8.078242 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133824 5.001936 9.873143 6.122233 45 H 2.553699 3.920518 3.531724 8.119371 4.475499 46 H 2.763881 4.792074 4.182826 8.565715 5.078429 47 H 2.689416 4.480477 4.393013 9.429881 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070774 9.022838 7.913549 6.703410 27 C 8.694169 9.600955 9.353260 8.130392 7.046311 28 C 10.076937 10.983905 10.711872 9.467208 8.407678 29 C 10.839553 11.846169 11.700407 10.510425 9.369554 30 C 10.323207 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178810 9.135875 7.874103 32 H 7.935218 8.383757 8.106404 7.335196 6.827104 33 H 9.098228 10.062450 10.118089 9.212577 8.154996 34 H 5.102211 5.996362 5.841028 4.723049 3.529161 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658447 7.383513 6.400751 42 H 11.916869 12.912448 12.737794 11.527247 10.408356 43 H 11.054533 12.213341 12.313456 11.264017 10.001448 44 H 7.089046 8.246155 8.555590 7.777355 6.541475 45 H 5.419133 6.517998 6.812555 6.091505 4.901709 46 H 6.433542 7.420462 7.299720 6.144563 4.914761 47 H 6.774008 7.930232 8.086159 7.123689 5.812312 48 H 7.826133 8.928376 8.927830 7.816193 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421552 7.185103 7.198472 33 H 3.146063 3.667067 4.075649 4.067789 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335662 9.140608 10.510370 11.159340 10.518546 38 H 10.050174 10.625911 12.011058 12.843931 12.381468 39 H 8.135199 8.166975 9.449456 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458371 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021872 4.968830 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748187 8.540548 5.215072 5.204980 37 H 9.141722 8.398296 9.278389 5.632251 6.814791 38 H 11.035855 9.143795 10.905528 7.020990 8.938992 39 H 9.430104 7.381657 9.485155 5.010803 8.078686 40 H 7.114324 6.455582 7.563572 2.741052 5.624204 41 H 3.368866 5.263975 4.229926 3.170420 4.520192 42 H 3.389600 7.965408 4.834776 6.929700 6.060201 43 H 2.135722 7.988062 4.097727 6.552745 4.572315 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024518 46 H 4.246286 7.404450 6.242974 2.640670 3.062152 47 H 4.424730 8.586369 6.822061 3.872559 2.512545 48 H 3.062972 7.870789 5.724483 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802574 10.084120 7.318148 5.417769 42 H 11.087428 12.242480 13.915506 11.560492 9.477025 43 H 9.722763 11.166655 13.133753 11.533039 9.224049 44 H 6.024553 7.103989 9.055549 8.290724 6.096729 45 H 4.825724 5.525519 7.338725 6.660950 4.587024 46 H 5.803484 6.868659 8.445220 6.372337 4.036963 47 H 5.371173 6.958324 8.858514 7.543622 5.157159 48 H 6.700474 8.105884 9.917544 8.081707 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490577 6.393714 6.056792 4.762207 4.403496 47 H 4.891593 6.870749 5.982615 4.904770 4.822386 48 H 3.550468 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694992156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000031 0.000004 -0.000009 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3105 759. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000097 0.000000479 0.000000116 2 9 0.000000360 0.000000981 0.000000560 3 9 -0.000000162 0.000000544 -0.000000060 4 8 -0.000000115 0.000000001 -0.000000011 5 7 0.000000627 -0.000000097 0.000000551 6 7 0.000000435 -0.000000397 0.000000183 7 7 0.000000977 -0.000000266 0.000000557 8 7 -0.000000286 0.000000113 -0.000000409 9 7 -0.000000434 -0.000001962 -0.000001041 10 6 0.000000728 -0.000000664 0.000000474 11 6 0.000000540 -0.000000203 0.000000585 12 6 0.000000418 0.000000221 0.000000391 13 6 -0.000000016 0.000000354 0.000000040 14 6 -0.000000172 0.000000532 0.000000173 15 6 -0.000000466 0.000000772 -0.000000132 16 6 -0.000000070 0.000000339 0.000000037 17 6 -0.000000214 0.000000097 0.000000009 18 6 -0.000000078 -0.000000194 -0.000000145 19 6 -0.000000521 -0.000001551 -0.000001016 20 6 -0.000000166 -0.000000578 -0.000000350 21 6 -0.000000123 -0.000000772 -0.000000277 22 6 -0.000000161 -0.000001140 -0.000000569 23 6 -0.000000248 -0.000001332 -0.000000657 24 6 -0.000000402 -0.000001069 -0.000000633 25 6 -0.000000333 -0.000000696 -0.000000596 26 6 0.000000073 0.000000569 0.000000116 27 6 -0.000000259 0.000000496 0.000000220 28 6 -0.000000084 0.000000631 0.000000236 29 6 0.000000034 0.000001015 0.000000281 30 6 0.000000050 0.000001124 0.000000633 31 6 0.000000269 0.000000780 0.000000551 32 1 0.000000790 -0.000000901 0.000000342 33 1 0.000000759 0.000000274 0.000000700 34 1 -0.000000082 -0.000000093 -0.000000164 35 1 0.000000044 0.000000764 0.000000291 36 1 -0.000000093 0.000000009 0.000000007 37 1 -0.000000021 -0.000000656 -0.000000227 38 1 -0.000000140 -0.000001277 -0.000000557 39 1 -0.000000539 -0.000001176 -0.000000885 40 1 -0.000000416 -0.000000543 -0.000000556 41 1 -0.000000209 0.000000221 -0.000000120 42 1 0.000000020 0.000001171 0.000000370 43 1 0.000000252 0.000001368 0.000000660 44 1 0.000000544 0.000000373 0.000000613 45 1 0.000000414 0.000000022 0.000000281 46 1 -0.000000593 0.000000517 -0.000000323 47 1 -0.000000559 0.000000895 -0.000000188 48 1 -0.000000470 0.000000906 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000051 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= -1.73D-11 DEPred=-1.05D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00303 0.00324 0.00412 0.00720 Eigenvalues --- 0.00833 0.00956 0.01096 0.01417 0.01641 Eigenvalues --- 0.01808 0.01923 0.02052 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02259 0.02264 0.02278 0.02295 0.02421 Eigenvalues --- 0.02493 0.02502 0.03228 0.04639 0.04699 Eigenvalues --- 0.04856 0.05134 0.05500 0.05560 0.05595 Eigenvalues --- 0.05730 0.05991 0.06743 0.06874 0.07376 Eigenvalues --- 0.07436 0.08527 0.08582 0.09846 0.12782 Eigenvalues --- 0.15215 0.15590 0.15764 0.15877 0.15959 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16021 0.16077 0.16171 0.16949 0.18484 Eigenvalues --- 0.18984 0.19348 0.20884 0.22011 0.22096 Eigenvalues --- 0.22405 0.22974 0.23259 0.23493 0.23969 Eigenvalues --- 0.24411 0.24663 0.24870 0.24942 0.25033 Eigenvalues --- 0.25124 0.25341 0.25809 0.26236 0.27409 Eigenvalues --- 0.27843 0.29579 0.29811 0.30297 0.31307 Eigenvalues --- 0.32816 0.33629 0.34417 0.34488 0.34511 Eigenvalues --- 0.34595 0.34697 0.34800 0.35339 0.35417 Eigenvalues --- 0.35427 0.35471 0.35491 0.35501 0.35666 Eigenvalues --- 0.35778 0.35966 0.36033 0.36522 0.36927 Eigenvalues --- 0.40067 0.40277 0.41121 0.42125 0.42460 Eigenvalues --- 0.43032 0.44589 0.45513 0.46048 0.46739 Eigenvalues --- 0.46881 0.47000 0.47596 0.47738 0.48078 Eigenvalues --- 0.48295 0.49082 0.49170 0.50876 0.51505 Eigenvalues --- 0.52572 0.54030 0.54357 0.56634 0.59628 Eigenvalues --- 0.63484 0.67825 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.39181797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86823389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 -0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57520 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53883 D18 -0.60676 -0.00000 0.00000 -0.00002 -0.00002 -0.60678 D19 -2.64701 -0.00000 0.00000 -0.00002 -0.00002 -2.64703 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 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0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.849879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976222 6.694768 2 9 0 -1.996083 10.814598 2.800341 3 9 0 2.385668 9.362115 -0.037220 4 8 0 1.081142 8.426682 4.478198 5 7 0 1.112119 11.203154 5.091035 6 7 0 2.121021 10.930793 5.943351 7 7 0 2.693685 12.620080 4.554208 8 7 0 -0.489478 7.380939 6.490354 9 7 0 3.765181 4.212906 11.971174 10 6 0 3.042581 11.805245 5.581969 11 6 0 1.470632 12.207264 4.271767 12 6 0 -0.110443 10.433809 5.115694 13 6 0 -0.055380 9.193671 4.183585 14 6 0 -1.352721 8.342382 4.378590 15 6 0 -1.365415 7.118366 3.455848 16 6 0 -1.475688 7.893893 5.808076 17 6 0 -2.183918 7.277337 8.050175 18 6 0 -0.864559 7.032011 7.769082 19 6 0 2.980340 4.693052 11.260705 20 6 0 0.123024 6.437692 8.679484 21 6 0 -0.115301 6.360937 10.059320 22 6 0 0.815489 5.787378 10.908880 23 6 0 2.015230 5.282802 10.387686 24 6 0 2.268813 5.360829 9.012043 25 6 0 1.328265 5.933746 8.171157 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184629 9.290381 1.977402 28 6 0 1.298763 9.721221 0.664966 29 6 0 0.334480 10.506826 0.054042 30 6 0 -0.784010 10.869550 0.796802 31 6 0 -0.896215 10.438668 2.108268 32 1 0 3.999155 11.859978 6.084403 33 1 0 0.817769 12.603226 3.506325 34 1 0 0.899803 7.981511 5.328989 35 1 0 -2.211592 8.976517 4.141975 36 1 0 -2.733928 7.069901 8.956930 37 1 0 -1.029202 6.767749 10.479551 38 1 0 0.623799 5.734938 11.975139 39 1 0 3.197309 4.970258 8.609494 40 1 0 1.519218 5.987934 7.105248 41 1 0 1.957969 8.676785 2.422369 42 1 0 0.457833 10.824849 -0.975043 43 1 0 -1.571153 11.482237 0.371394 44 1 0 -0.941232 11.084645 4.838251 45 1 0 -0.252087 10.109421 6.148103 46 1 0 -0.484097 6.498939 3.637848 47 1 0 -2.259494 6.516012 3.635510 48 1 0 -1.365085 7.426623 2.407481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709985 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440886 3.880615 5.595566 2.843471 0.000000 6 N 5.929237 5.180980 6.188539 3.081979 1.348521 7 N 7.626375 5.322569 5.638300 4.493402 2.190254 8 N 2.553722 5.260804 7.402753 2.758478 4.374075 9 N 9.342943 12.683796 13.138453 9.005813 10.160641 10 C 7.209981 5.840117 6.162444 4.059587 2.080916 11 C 6.591082 4.015311 5.244000 3.806194 1.344607 12 C 4.083921 3.010231 5.825086 2.419677 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845406 3.002772 5.874929 2.437359 3.842790 15 C 3.712594 3.806516 5.595226 2.956777 5.049505 16 C 1.734742 4.224666 7.157740 2.930840 4.261702 17 C 1.713113 6.333108 9.520157 4.973996 5.918819 18 C 2.540691 6.346393 8.771073 4.069494 5.336443 19 C 8.183348 11.567881 12.239154 7.971784 9.161687 20 C 3.979761 7.629695 9.468513 4.746038 6.046892 21 C 4.695407 8.721537 10.825989 6.070231 7.045387 22 C 6.069392 9.946170 11.621589 6.956305 7.953989 23 C 6.759371 10.210740 11.200745 6.758591 7.995042 24 C 6.292599 9.301515 9.895106 5.600515 7.130569 25 C 4.977811 7.982460 8.958196 4.462483 6.107417 26 C 5.260606 2.372588 3.623905 2.357199 3.010978 27 C 6.418347 3.621794 2.346561 2.647766 3.654951 28 C 7.588036 4.075698 1.342902 4.032856 4.671301 29 C 7.834919 3.615025 2.350759 4.945468 5.144015 30 C 6.921817 2.342287 3.607605 4.795734 4.706063 31 C 5.601527 1.352775 4.066060 3.684372 3.676241 32 H 7.996719 6.915255 6.805654 4.783536 3.123007 33 H 6.773501 3.408132 5.051715 4.296211 2.134982 34 H 4.098491 4.775625 5.736729 0.977193 3.237389 35 H 2.843254 2.285819 6.224883 3.355214 4.111652 36 H 2.447840 7.243670 10.599965 6.037770 6.842588 37 H 4.419283 8.733963 11.357577 6.574333 7.300286 38 H 6.766166 10.809424 12.671124 7.978645 8.805154 39 H 7.118211 9.740323 9.732052 5.787282 7.454969 40 H 4.921872 7.361131 7.946741 3.611204 5.605471 41 H 6.555465 4.510835 2.588857 2.248957 3.770913 42 H 8.868626 4.502815 2.595313 5.989788 6.112979 43 H 7.363315 2.554622 4.507585 5.765148 5.436253 44 H 4.147560 2.310565 6.148626 3.359227 2.072244 45 H 3.493729 3.840092 6.765682 2.719871 2.043209 46 H 4.204657 4.648917 5.471696 2.621517 5.175838 47 H 3.462398 4.386882 6.570143 3.939623 5.954463 48 H 4.608771 3.468555 4.877586 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174308 11.262330 7.627448 0.000000 10 C 1.320809 1.357195 5.733680 9.949257 0.000000 11 C 2.201494 1.321381 5.661940 11.333825 2.085491 12 C 2.431346 3.599748 3.369477 10.035822 3.469843 13 C 3.294099 4.408514 2.965741 10.002563 4.286392 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733891 6.924706 3.169296 10.357388 6.776257 16 C 4.709287 6.425940 1.304314 8.888203 5.980347 17 C 6.026521 8.034781 2.305407 7.756078 7.342362 18 C 5.239034 7.363629 1.377528 6.858529 6.544690 19 C 8.241486 10.387350 6.482332 1.162447 9.101384 20 C 5.627288 7.864358 2.461131 5.389824 6.850477 21 C 6.544152 8.796223 3.730675 4.829841 7.723948 22 C 7.267435 9.518156 4.875014 3.508291 8.339703 23 C 7.187705 9.398160 5.085759 2.591224 8.166555 24 C 6.361070 8.529334 4.248286 3.509031 7.341296 25 C 5.528297 7.723585 2.867693 4.831147 6.642084 26 C 4.020027 4.364046 4.422004 11.336534 4.649153 27 C 4.392782 4.472592 5.178352 11.502847 4.771733 28 C 5.477273 5.047316 6.527624 12.816205 5.617916 29 C 6.168908 5.503016 7.202512 13.906875 6.291079 30 C 5.910154 5.410806 6.683837 13.779428 6.198076 31 C 4.904464 4.860923 5.358900 12.560479 5.426624 32 H 2.100159 2.150233 6.354086 9.653317 1.081882 33 H 3.230262 2.148815 6.155128 12.277556 3.145610 34 H 3.250704 5.033351 1.907763 8.156679 4.390494 35 H 5.082882 6.124315 3.320606 10.941214 6.138536 36 H 6.896280 8.924541 3.349373 7.712749 8.196456 37 H 6.916064 9.122464 4.071977 5.633673 8.120473 38 H 8.100682 10.332465 5.833659 3.490684 9.141759 39 H 6.617755 8.672875 4.888204 3.492414 7.477091 40 H 5.113123 7.202259 2.520600 5.645557 6.203396 41 H 4.183832 4.542641 4.921150 10.694481 4.576758 42 H 7.116291 6.228524 8.275873 14.908417 7.115934 43 H 6.706933 6.081075 7.445289 14.692670 6.967135 44 H 3.259189 3.956117 4.080559 10.965844 4.116205 45 H 2.519567 4.185867 2.760091 9.209533 3.748488 46 H 5.634120 6.957469 2.985756 9.629467 6.661377 47 H 6.633651 7.914394 3.468600 10.539654 7.738003 48 H 6.077378 6.932103 4.175958 11.318650 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519061 1.503228 2.479230 17 C 7.206684 4.782656 4.811812 3.912256 4.669375 18 C 6.668401 4.379657 4.264192 3.667535 4.343076 19 C 10.372456 8.959375 8.919462 8.913839 9.256540 20 C 7.384577 5.359483 5.276396 4.929843 5.474042 21 C 8.377977 6.405291 6.523207 6.142314 6.763307 22 C 9.257182 7.483829 7.588863 7.339882 7.878805 23 C 9.254687 7.671067 7.620577 7.537464 7.927701 24 C 8.365464 6.824773 6.588366 6.593486 6.867886 25 C 7.388000 5.626394 5.333134 5.231900 5.558181 26 C 3.299394 2.514436 1.523585 2.534722 2.994945 27 C 3.722111 3.582389 2.532631 3.619744 3.661444 28 C 4.383944 4.722565 3.806927 4.766820 4.654215 29 C 4.687380 5.081693 4.350803 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420318 4.634645 31 C 3.662052 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211675 6.627658 7.626978 33 H 1.081165 2.856224 3.584151 4.860727 5.903603 34 H 4.393239 2.660801 1.921889 2.471306 3.063477 35 H 4.900342 2.736175 2.167519 1.093514 2.153953 36 H 8.125367 5.740527 5.871102 4.948549 5.668958 37 H 8.624040 6.561637 6.817082 6.309188 7.040481 38 H 10.097033 8.346886 8.551751 8.271213 8.857154 39 H 8.612290 7.279990 6.928627 7.069267 7.210609 40 H 6.834547 5.136140 4.614350 4.607182 4.787182 41 H 4.015227 3.823540 2.724450 3.859961 3.813349 42 H 5.519588 6.129676 5.434664 6.172693 6.057644 43 H 4.999103 5.073584 4.697649 5.095491 5.347855 44 H 2.719976 1.091225 2.188402 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732216 4.175422 46 H 6.066942 4.219816 2.782662 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594633 2.534367 1.468798 4.227378 0.000000 21 C 4.719500 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762423 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860733 6.240694 5.749565 10.282114 6.756338 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122768 8.523084 7.898119 11.848201 8.740505 29 C 6.573662 8.983879 8.545986 12.899218 9.539434 30 C 5.869056 8.214326 7.959012 12.720562 9.088495 31 C 4.527720 6.852624 6.606900 11.480718 7.760640 32 H 6.766099 7.943252 7.057132 8.899265 7.152623 33 H 5.721523 7.617204 7.213859 11.286185 8.078246 34 H 2.424905 4.172536 3.157306 7.094213 3.769958 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215166 6.603760 2.939191 37 H 4.825995 2.737684 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407269 40 H 3.779524 4.033443 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748413 6.894349 42 H 7.638044 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776124 8.661962 13.615661 9.866206 44 H 3.377441 5.133842 5.001949 9.873151 6.122245 45 H 2.553700 3.920530 3.531734 8.119380 4.475510 46 H 2.763881 4.792069 4.182824 8.565716 5.078428 47 H 2.689414 4.480468 4.393008 9.429880 5.578906 48 H 3.434330 5.703751 5.399354 10.233998 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030453 9.070790 9.022840 7.913535 6.703393 27 C 8.694185 9.600968 9.353259 8.130376 7.046292 28 C 10.076953 10.983918 10.711871 9.467192 8.407660 29 C 10.839570 11.846184 11.700408 10.510410 9.369537 30 C 10.323226 11.429829 11.446945 10.351614 9.121676 31 C 8.969779 10.100258 10.178813 9.135861 7.874088 32 H 7.935248 8.383781 8.106383 7.335128 6.827037 33 H 9.098271 10.062486 10.118085 9.212534 8.154952 34 H 5.102228 5.996376 5.841030 4.723034 3.529142 35 H 6.800784 8.069996 8.397527 7.540875 6.166308 36 H 2.928327 4.248922 5.272124 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245279 9.037412 8.658445 7.383495 6.400731 42 H 11.916886 12.912462 12.737794 11.527231 10.408339 43 H 11.054552 12.213358 12.313458 11.264005 10.001435 44 H 7.089087 8.246191 8.555600 7.777340 6.541457 45 H 5.419175 6.518035 6.812565 6.091488 4.901686 46 H 6.433533 7.420455 7.299721 6.144573 4.914772 47 H 6.773990 7.930217 8.086158 7.123701 5.812327 48 H 7.826129 8.928372 8.927832 7.816199 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619014 5.602842 6.421581 7.185131 7.198495 33 H 3.146042 3.667033 4.075615 4.067766 3.593445 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594205 10.024420 9.210168 37 H 8.335695 9.140637 10.510399 11.159371 10.518579 38 H 10.050199 10.625933 12.011081 12.843955 12.381494 39 H 8.135171 8.166945 9.449426 10.585137 10.568382 40 H 5.882120 6.108430 7.447367 8.458339 8.302501 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732834 5.438464 5.221468 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662882 3.187413 3.923981 4.232593 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464860 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431291 5.021866 4.968811 0.000000 35 H 2.829146 7.117636 4.768029 3.475603 0.000000 36 H 7.850475 8.748180 8.540570 5.215074 5.204979 37 H 9.141756 8.398362 9.278468 5.632279 6.814805 38 H 11.035881 9.143846 10.905587 7.021011 8.939001 39 H 9.430079 7.381550 9.485080 5.010778 8.078678 40 H 7.114293 6.455471 7.563489 2.741008 5.624194 41 H 3.368866 5.263995 4.229888 3.170419 4.520191 42 H 3.389600 7.965440 4.834754 6.929699 6.060202 43 H 2.135722 7.988084 4.097726 6.552744 4.572317 44 H 2.805730 5.153781 2.678469 3.641384 2.557894 45 H 4.104092 4.597996 3.787169 2.554565 3.024513 46 H 4.246283 7.404452 6.242954 2.640673 3.062152 47 H 4.424729 8.586369 6.822053 3.872559 2.512545 48 H 3.062969 7.870798 5.724468 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472733 0.000000 41 H 8.203442 8.802601 10.084141 7.318116 5.417728 42 H 11.087429 12.242510 13.915530 11.560464 9.476993 43 H 9.722767 11.166689 13.133780 11.533013 9.224021 44 H 6.024571 7.104055 9.055599 8.290689 6.096685 45 H 4.825736 5.525587 7.338776 6.660914 4.586972 46 H 5.803479 6.868646 8.445209 6.372352 4.036987 47 H 5.371163 6.958296 8.858491 7.543644 5.157191 48 H 6.700468 8.105877 9.917538 8.081717 5.697197 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393708 6.056788 4.762210 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822385 48 H 3.550467 5.129565 4.542699 4.412417 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695357661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000037 -0.000006 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3292 3009. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000205 0.000000463 0.000000209 2 9 0.000000249 0.000001000 0.000000623 3 9 -0.000000277 0.000000587 0.000000027 4 8 -0.000000022 0.000000012 -0.000000330 5 7 0.000000499 -0.000000076 0.000000239 6 7 0.000000716 -0.000000497 0.000000562 7 7 0.000000664 -0.000000420 0.000000505 8 7 -0.000000173 -0.000000074 0.000000019 9 7 -0.000000475 -0.000001920 -0.000001085 10 6 0.000000681 -0.000000680 0.000000316 11 6 0.000000818 0.000000162 0.000000721 12 6 0.000000434 -0.000000020 0.000000325 13 6 0.000000133 0.000000437 0.000000246 14 6 -0.000000076 0.000000507 0.000000016 15 6 -0.000000437 0.000000719 -0.000000100 16 6 0.000000011 0.000000318 0.000000032 17 6 0.000000048 0.000000132 -0.000000161 18 6 -0.000000217 -0.000000223 -0.000000069 19 6 -0.000000324 -0.000001713 -0.000000835 20 6 -0.000000254 -0.000000505 -0.000000394 21 6 -0.000000144 -0.000000718 -0.000000494 22 6 -0.000000064 -0.000001132 -0.000000583 23 6 -0.000000424 -0.000001222 -0.000000712 24 6 -0.000000497 -0.000001062 -0.000000765 25 6 -0.000000349 -0.000000749 -0.000000493 26 6 0.000000020 0.000000532 0.000000356 27 6 0.000000103 0.000000404 -0.000000088 28 6 -0.000000203 0.000000724 0.000000138 29 6 0.000000054 0.000000984 0.000000412 30 6 0.000000283 0.000001073 0.000000395 31 6 -0.000000007 0.000001025 0.000000350 32 1 0.000000762 -0.000000911 0.000000322 33 1 0.000000732 0.000000253 0.000000734 34 1 -0.000000225 -0.000000152 0.000000067 35 1 -0.000000051 0.000000863 0.000000255 36 1 0.000000017 0.000000022 -0.000000066 37 1 0.000000002 -0.000000591 -0.000000214 38 1 -0.000000099 -0.000001245 -0.000000525 39 1 -0.000000547 -0.000001225 -0.000000854 40 1 -0.000000454 -0.000000580 -0.000000573 41 1 -0.000000188 0.000000201 -0.000000076 42 1 0.000000010 0.000001139 0.000000472 43 1 0.000000262 0.000001337 0.000000718 44 1 0.000000480 0.000000426 0.000000487 45 1 0.000000372 0.000000006 0.000000426 46 1 -0.000000567 0.000000525 -0.000000304 47 1 -0.000000605 0.000000895 -0.000000167 48 1 -0.000000468 0.000000967 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000059 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= 4.37D-11 DEPred=-1.85D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00188 0.00295 0.00325 0.00410 0.00715 Eigenvalues --- 0.00830 0.00960 0.01105 0.01416 0.01641 Eigenvalues --- 0.01808 0.01923 0.02052 0.02069 0.02080 Eigenvalues --- 0.02139 0.02151 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02423 Eigenvalues --- 0.02494 0.02503 0.03229 0.04639 0.04699 Eigenvalues --- 0.04910 0.05139 0.05500 0.05557 0.05597 Eigenvalues --- 0.05775 0.06000 0.06747 0.06893 0.07393 Eigenvalues --- 0.07465 0.08533 0.08590 0.09847 0.12772 Eigenvalues --- 0.15159 0.15583 0.15784 0.15874 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16021 0.16077 0.16167 0.16928 0.18562 Eigenvalues --- 0.19032 0.19361 0.20840 0.22015 0.22163 Eigenvalues --- 0.22438 0.22974 0.23256 0.23497 0.23963 Eigenvalues --- 0.24430 0.24670 0.24861 0.24942 0.25031 Eigenvalues --- 0.25121 0.25339 0.25808 0.26256 0.27367 Eigenvalues --- 0.27841 0.29576 0.29805 0.30265 0.31309 Eigenvalues --- 0.32819 0.33625 0.34436 0.34497 0.34509 Eigenvalues --- 0.34612 0.34695 0.34800 0.35340 0.35418 Eigenvalues --- 0.35429 0.35469 0.35495 0.35501 0.35668 Eigenvalues --- 0.35803 0.35968 0.36062 0.36519 0.36937 Eigenvalues --- 0.40068 0.40253 0.41138 0.42125 0.42457 Eigenvalues --- 0.42996 0.44666 0.45506 0.45996 0.46734 Eigenvalues --- 0.46867 0.46981 0.47589 0.47751 0.48078 Eigenvalues --- 0.48293 0.49102 0.49210 0.50879 0.51557 Eigenvalues --- 0.52604 0.54048 0.54372 0.56614 0.59609 Eigenvalues --- 0.63407 0.67819 1.26595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.61699206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88079663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.170275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976216 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385682 9.362135 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112110 11.203156 5.091037 6 7 0 2.121027 10.930788 5.943334 7 7 0 2.693653 12.620109 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765174 4.212899 11.971177 10 6 0 3.042572 11.805257 5.581957 11 6 0 1.470601 12.207286 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365404 7.118358 3.455841 16 6 0 -1.475686 7.893882 5.808071 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980334 4.693046 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360991 10.059325 22 6 0 0.815513 5.787431 10.908887 23 6 0 2.015226 5.282798 10.387687 24 6 0 2.268785 5.360769 9.012036 25 6 0 1.328239 5.933687 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298773 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999152 11.859990 6.084378 33 1 0 0.817723 12.603256 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733925 7.069899 8.956928 37 1 0 -1.029154 6.767851 10.479559 38 1 0 0.623842 5.735036 11.975152 39 1 0 3.197260 4.970154 8.609483 40 1 0 1.519173 5.987834 7.105234 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371399 44 1 0 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6.333102 9.520159 4.973995 5.918812 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239159 7.971785 9.161693 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825976 6.070212 7.045347 22 C 6.069393 9.946151 11.621577 6.956289 7.953957 23 C 6.759370 10.210736 11.200749 6.758591 7.995046 24 C 6.292596 9.301528 9.895126 5.600534 7.130611 25 C 4.977808 7.982475 8.958217 4.462504 6.107462 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795735 4.706055 31 C 5.601524 1.352775 4.066060 3.684372 3.676234 32 H 7.996726 6.915243 6.805618 4.783537 3.123007 33 H 6.773479 3.408120 5.051760 4.296240 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599967 6.037768 6.842580 37 H 4.419286 8.733924 11.357549 6.574300 7.300213 38 H 6.766169 10.809396 12.671103 7.978621 8.805100 39 H 7.118208 9.740348 9.732087 5.787315 7.455040 40 H 4.921866 7.361162 7.946779 3.611253 5.605557 41 H 6.555468 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147543 2.310566 6.148627 3.359227 2.072243 45 H 3.493724 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648920 5.471704 2.621514 5.175840 47 H 3.462406 4.386882 6.570148 3.939622 5.954464 48 H 4.608776 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174320 11.262355 7.627446 0.000000 10 C 1.320809 1.357195 5.733692 9.949281 0.000000 11 C 2.201495 1.321381 5.661948 11.333840 2.085490 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294092 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169295 10.357387 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034776 2.305407 7.756076 7.342366 18 C 5.239041 7.363633 1.377528 6.858528 6.544699 19 C 8.241498 10.387373 6.482331 1.162447 9.101408 20 C 5.627296 7.864367 2.461130 5.389823 6.850490 21 C 6.544118 8.796185 3.730669 4.829841 7.723915 22 C 7.267407 9.518127 4.875009 3.508292 8.339677 23 C 7.187716 9.398179 5.085758 2.591224 8.166576 24 C 6.361122 8.529401 4.248289 3.509031 7.341364 25 C 5.528353 7.723651 2.867697 4.831146 6.642152 26 C 4.020011 4.364046 4.422004 11.336534 4.649140 27 C 4.392758 4.472597 5.178354 11.502849 4.771716 28 C 5.477247 5.047316 6.527625 12.816207 5.617894 29 C 6.168885 5.503007 7.202513 13.906877 6.291055 30 C 5.910136 5.410792 6.683837 13.779428 6.198055 31 C 4.904450 4.860913 5.358900 12.560479 5.426609 32 H 2.100159 2.150233 6.354101 9.653350 1.081882 33 H 3.230263 2.148814 6.155133 12.277569 3.145609 34 H 3.250704 5.033369 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924534 3.349372 7.712744 8.196460 37 H 6.915998 9.122385 4.071967 5.633674 8.120402 38 H 8.100632 10.332407 5.833653 3.490685 9.141706 39 H 6.617839 8.672982 4.888210 3.492413 7.477197 40 H 5.113222 7.202372 2.520609 5.645557 6.203510 41 H 4.183808 4.542654 4.921153 10.694484 4.576745 42 H 7.116266 6.228513 8.275874 14.908419 7.115907 43 H 6.706917 6.081057 7.445289 14.692669 6.967114 44 H 3.259193 3.956112 4.080552 10.965836 4.116205 45 H 2.519575 4.185867 2.760087 9.209524 3.748493 46 H 5.634114 6.957483 2.985755 9.629464 6.661379 47 H 6.633649 7.914400 3.468601 10.539654 7.738004 48 H 6.077368 6.932107 4.175957 11.318648 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206672 4.782645 4.811808 3.912256 4.669380 18 C 6.668399 4.379648 4.264189 3.667534 4.343078 19 C 10.372469 8.959370 8.919460 8.913838 9.256538 20 C 7.384579 5.359475 5.276393 4.929842 5.474044 21 C 8.377935 6.405252 6.523186 6.142308 6.763315 22 C 9.257149 7.483795 7.588845 7.339877 7.878811 23 C 9.254697 7.671061 7.620575 7.537462 7.927700 24 C 8.365517 6.824796 6.588381 6.593490 6.867878 25 C 7.388054 5.626421 5.333153 5.231905 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740516 5.871099 4.948550 5.668964 37 H 8.623960 6.561571 6.817045 6.309176 7.040492 38 H 10.096975 8.346837 8.551724 8.271205 8.857163 39 H 8.612378 7.280033 6.928656 7.069275 7.210597 40 H 6.834645 5.136197 4.614390 4.607192 4.787164 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230355 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057147 8.899295 7.152642 33 H 5.721521 7.617185 7.213852 11.286195 8.078244 34 H 2.424905 4.172535 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406755 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866203 44 H 3.377432 5.133823 5.001935 9.873143 6.122233 45 H 2.553699 3.920518 3.531724 8.119371 4.475499 46 H 2.763881 4.792073 4.182825 8.565714 5.078429 47 H 2.689416 4.480477 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913551 6.703412 27 C 8.694169 9.600955 9.353261 8.130394 7.046313 28 C 10.076937 10.983905 10.711873 9.467210 8.407680 29 C 10.839553 11.846169 11.700408 10.510427 9.369555 30 C 10.323207 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135876 7.874104 32 H 7.935221 8.383760 8.106411 7.335205 6.827112 33 H 9.098226 10.062450 10.118092 9.212583 8.155001 34 H 5.102211 5.996361 5.841029 4.723050 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400753 42 H 11.916869 12.912447 12.737795 11.527249 10.408357 43 H 11.054532 12.213340 12.313456 11.264019 10.001450 44 H 7.089043 8.246154 8.555590 7.777357 6.541477 45 H 5.419131 6.517997 6.812555 6.091507 4.901711 46 H 6.433542 7.420462 7.299720 6.144563 4.914760 47 H 6.774009 7.930233 8.086159 7.123688 5.812311 48 H 7.826133 8.928376 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602818 6.421549 7.185099 7.198469 33 H 3.146066 3.667072 4.075654 4.067793 3.593457 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011058 12.843930 12.381467 39 H 8.135201 8.166978 9.449459 10.585169 10.568411 40 H 5.882158 6.108470 7.447405 8.458374 8.302534 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321365 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021873 4.968833 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748191 8.540546 5.215073 5.204980 37 H 9.141720 8.398296 9.278384 5.632250 6.814790 38 H 11.035854 9.143796 10.905526 7.020989 8.938991 39 H 9.430107 7.381669 9.485163 5.010806 8.078687 40 H 7.114326 6.455592 7.563580 2.741056 5.624205 41 H 3.368866 5.263973 4.229931 3.170421 4.520192 42 H 3.389600 7.965404 4.834780 6.929700 6.060201 43 H 2.135722 7.988059 4.097727 6.552744 4.572315 44 H 2.805731 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024519 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512545 48 H 3.062972 7.870788 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318151 5.417772 42 H 11.087428 12.242478 13.915505 11.560495 9.477027 43 H 9.722763 11.166653 13.133752 11.533041 9.224052 44 H 6.024553 7.103985 9.055546 8.290727 6.096733 45 H 4.825724 5.525515 7.338722 6.660953 4.587028 46 H 5.803484 6.868659 8.445220 6.372335 4.036961 47 H 5.371173 6.958326 8.858515 7.543620 5.157156 48 H 6.700474 8.105884 9.917544 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056792 4.762206 4.403496 47 H 4.891594 6.870750 5.982614 4.904769 4.822386 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694072303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000039 0.000007 -0.000013 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 0.000000457 0.000000202 2 9 0.000000346 0.000000978 0.000000581 3 9 -0.000000185 0.000000549 -0.000000034 4 8 -0.000000038 0.000000000 -0.000000072 5 7 0.000000479 -0.000000168 0.000000564 6 7 0.000000516 -0.000000412 0.000000261 7 7 0.000001015 -0.000000370 0.000000666 8 7 -0.000000159 0.000000029 -0.000000313 9 7 -0.000000461 -0.000001950 -0.000001066 10 6 0.000000717 -0.000000537 0.000000335 11 6 0.000000662 -0.000000116 0.000000560 12 6 0.000000415 0.000000211 0.000000352 13 6 -0.000000013 0.000000359 0.000000093 14 6 -0.000000150 0.000000500 0.000000088 15 6 -0.000000478 0.000000777 -0.000000120 16 6 -0.000000171 0.000000358 0.000000045 17 6 -0.000000182 0.000000101 -0.000000029 18 6 -0.000000137 -0.000000156 -0.000000164 19 6 -0.000000381 -0.000001623 -0.000000887 20 6 -0.000000170 -0.000000566 -0.000000383 21 6 -0.000000142 -0.000000758 -0.000000331 22 6 -0.000000250 -0.000001099 -0.000000529 23 6 -0.000000278 -0.000001320 -0.000000696 24 6 -0.000000387 -0.000001067 -0.000000725 25 6 -0.000000394 -0.000000659 -0.000000600 26 6 0.000000045 0.000000559 0.000000159 27 6 -0.000000164 0.000000466 0.000000151 28 6 -0.000000127 0.000000680 0.000000174 29 6 0.000000049 0.000000986 0.000000338 30 6 0.000000114 0.000001104 0.000000595 31 6 0.000000186 0.000000853 0.000000476 32 1 0.000000756 -0.000000919 0.000000336 33 1 0.000000716 0.000000286 0.000000682 34 1 -0.000000111 -0.000000127 -0.000000101 35 1 0.000000025 0.000000795 0.000000290 36 1 -0.000000087 0.000000025 -0.000000033 37 1 0.000000005 -0.000000662 -0.000000217 38 1 -0.000000127 -0.000001272 -0.000000531 39 1 -0.000000523 -0.000001198 -0.000000883 40 1 -0.000000408 -0.000000564 -0.000000541 41 1 -0.000000212 0.000000210 -0.000000094 42 1 0.000000015 0.000001168 0.000000391 43 1 0.000000254 0.000001362 0.000000672 44 1 0.000000525 0.000000389 0.000000612 45 1 0.000000417 0.000000003 0.000000301 46 1 -0.000000576 0.000000517 -0.000000313 47 1 -0.000000560 0.000000900 -0.000000185 48 1 -0.000000469 0.000000919 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000035 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= -5.59D-11 DEPred=-2.17D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00300 0.00325 0.00411 0.00719 Eigenvalues --- 0.00831 0.00958 0.01103 0.01418 0.01641 Eigenvalues --- 0.01808 0.01923 0.02052 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02260 0.02264 0.02278 0.02295 0.02422 Eigenvalues --- 0.02493 0.02502 0.03229 0.04640 0.04699 Eigenvalues --- 0.04882 0.05135 0.05500 0.05561 0.05597 Eigenvalues --- 0.05735 0.05995 0.06750 0.06881 0.07388 Eigenvalues --- 0.07458 0.08531 0.08585 0.09850 0.12780 Eigenvalues --- 0.15212 0.15586 0.15772 0.15878 0.15960 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16021 0.16077 0.16172 0.16949 0.18533 Eigenvalues --- 0.19000 0.19349 0.20868 0.22014 0.22119 Eigenvalues --- 0.22419 0.22975 0.23257 0.23493 0.23965 Eigenvalues --- 0.24420 0.24671 0.24867 0.24943 0.25033 Eigenvalues --- 0.25122 0.25340 0.25809 0.26254 0.27393 Eigenvalues --- 0.27846 0.29580 0.29810 0.30312 0.31308 Eigenvalues --- 0.32835 0.33632 0.34423 0.34490 0.34510 Eigenvalues --- 0.34599 0.34696 0.34801 0.35340 0.35418 Eigenvalues --- 0.35428 0.35470 0.35493 0.35501 0.35667 Eigenvalues --- 0.35787 0.35967 0.36053 0.36521 0.36936 Eigenvalues --- 0.40069 0.40252 0.41132 0.42128 0.42458 Eigenvalues --- 0.43022 0.44634 0.45511 0.45998 0.46738 Eigenvalues --- 0.46872 0.46991 0.47594 0.47738 0.48081 Eigenvalues --- 0.48290 0.49102 0.49212 0.50912 0.51508 Eigenvalues --- 0.52578 0.54049 0.54361 0.56652 0.59621 Eigenvalues --- 0.63489 0.67802 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.14007293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87193129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.006199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976219 6.694766 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112116 11.203153 5.091037 6 7 0 2.121022 10.930789 5.943348 7 7 0 2.693677 12.620086 4.554213 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765181 4.212908 11.971175 10 6 0 3.042578 11.805245 5.581968 11 6 0 1.470624 12.207268 4.271774 12 6 0 -0.110444 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342378 4.378588 15 6 0 -1.365413 7.118364 3.455845 16 6 0 -1.475689 7.893889 5.808074 17 6 0 -2.183918 7.277335 8.050174 18 6 0 -0.864559 7.032009 7.769081 19 6 0 2.980340 4.693054 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115293 6.360955 10.059321 22 6 0 0.815498 5.787397 10.908882 23 6 0 2.015230 5.282803 10.387686 24 6 0 2.268805 5.360812 9.012041 25 6 0 1.328257 5.933728 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298767 9.721226 0.664968 29 6 0 0.334483 10.506831 0.054045 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999154 11.859977 6.084398 33 1 0 0.817757 12.603234 3.506337 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211592 8.976513 4.141973 36 1 0 -2.733928 7.069899 8.956929 37 1 0 -1.029186 6.767783 10.479553 38 1 0 0.623814 5.734972 11.975143 39 1 0 3.197294 4.970227 8.609490 40 1 0 1.519204 5.987902 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457837 10.824856 -0.975040 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941234 11.084640 4.838253 45 1 0 -0.252088 10.109416 6.148105 46 1 0 -0.484095 6.498937 3.637845 47 1 0 -2.259492 6.516009 3.635506 48 1 0 -1.365082 7.426622 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880614 5.595564 2.843473 0.000000 6 N 5.929239 5.180979 6.188531 3.081977 1.348521 7 N 7.626373 5.322566 5.638300 4.493407 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374075 9 N 9.342942 12.683794 13.138453 9.005812 10.160638 10 C 7.209982 5.840115 6.162436 4.059588 2.080917 11 C 6.591079 4.015309 5.244004 3.806201 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567879 12.239154 7.971783 9.161684 20 C 3.979761 7.629693 9.468513 4.746037 6.046889 21 C 4.695408 8.721529 10.825984 6.070224 7.045372 22 C 6.069392 9.946163 11.621584 6.956299 7.953975 23 C 6.759371 10.210738 11.200745 6.758590 7.995039 24 C 6.292598 9.301518 9.895111 5.600520 7.130579 25 C 4.977810 7.982464 8.958202 4.462489 6.107428 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795734 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996721 6.915253 6.805643 4.783535 3.123007 33 H 6.773495 3.408130 5.051727 4.296219 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243669 10.599966 6.037769 6.842584 37 H 4.419284 8.733950 11.357567 6.574322 7.300260 38 H 6.766167 10.809414 12.671116 7.978637 8.805133 39 H 7.118210 9.740330 9.732062 5.787291 7.454988 40 H 4.921870 7.361141 7.946753 3.611219 5.605496 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147556 2.310565 6.148625 3.359227 2.072243 45 H 3.493728 3.840093 6.765681 2.719871 2.043209 46 H 4.204659 4.648918 5.471699 2.621516 5.175838 47 H 3.462400 4.386882 6.570146 3.939623 5.954463 48 H 4.608773 3.468555 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174305 11.262330 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949256 0.000000 11 C 2.201494 1.321381 5.661941 11.333824 2.085491 12 C 2.431346 3.599748 3.369475 10.035818 3.469843 13 C 3.294097 4.408516 2.965740 10.002561 4.286391 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924707 3.169296 10.357389 6.776256 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034778 2.305407 7.756078 7.342362 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241484 10.387350 6.482332 1.162447 9.101384 20 C 5.627287 7.864357 2.461131 5.389824 6.850477 21 C 6.544137 8.796206 3.730673 4.829841 7.723933 22 C 7.267421 9.518142 4.875012 3.508292 8.339689 23 C 7.187703 9.398160 5.085759 2.591224 8.166555 24 C 6.361082 8.529350 4.248287 3.509031 7.341311 25 C 5.528311 7.723602 2.867694 4.831147 6.642101 26 C 4.020023 4.364046 4.422004 11.336533 4.649149 27 C 4.392775 4.472592 5.178353 11.502846 4.771727 28 C 5.477266 5.047315 6.527624 12.816204 5.617909 29 C 6.168902 5.503013 7.202512 13.906874 6.291072 30 C 5.910149 5.410802 6.683837 13.779426 6.198070 31 C 4.904460 4.860921 5.358900 12.560478 5.426620 32 H 2.100158 2.150233 6.354088 9.653318 1.081882 33 H 3.230262 2.148815 6.155129 12.277555 3.145609 34 H 3.250703 5.033355 1.907763 8.156677 4.390495 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924538 3.349373 7.712748 8.196456 37 H 6.916039 9.122435 4.071974 5.633673 8.120446 38 H 8.100661 10.332441 5.833657 3.490685 9.141736 39 H 6.617777 8.672903 4.888206 3.492413 7.477118 40 H 5.113151 7.202291 2.520603 5.645557 6.203428 41 H 4.183824 4.542644 4.921150 10.694480 4.576753 42 H 7.116284 6.228520 8.275873 14.908416 7.115926 43 H 6.706929 6.081070 7.445289 14.692668 6.967130 44 H 3.259190 3.956116 4.080557 10.965839 4.116206 45 H 2.519570 4.185867 2.760089 9.209528 3.748490 46 H 5.634118 6.957472 2.985756 9.629468 6.661377 47 H 6.633651 7.914396 3.468601 10.539656 7.738002 48 H 6.077375 6.932104 4.175958 11.318651 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782652 4.811810 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372455 8.959371 8.919460 8.913839 9.256541 20 C 7.384575 5.359479 5.276394 4.929843 5.474044 21 C 8.377960 6.405277 6.523200 6.142312 6.763311 22 C 9.257168 7.483816 7.588856 7.339881 7.878808 23 C 9.254685 7.671063 7.620575 7.537463 7.927702 24 C 8.365476 6.824778 6.588370 6.593487 6.867885 25 C 7.388014 5.626401 5.333139 5.231902 5.558180 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393244 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740523 5.871101 4.948550 5.668960 37 H 8.624012 6.561614 6.817070 6.309184 7.040486 38 H 10.097010 8.346868 8.551741 8.271210 8.857158 39 H 8.612313 7.280002 6.928635 7.069270 7.210607 40 H 6.834576 5.136157 4.614362 4.607185 4.787177 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057645 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088494 31 C 4.527720 6.852623 6.606899 11.480716 7.760638 32 H 6.766101 7.943253 7.057134 8.899266 7.152624 33 H 5.721522 7.617198 7.213856 11.286184 8.078243 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609860 43 H 6.514817 8.776123 8.661961 13.615659 9.866205 44 H 3.377438 5.133836 5.001945 9.873146 6.122241 45 H 2.553699 3.920525 3.531730 8.119375 4.475505 46 H 2.763881 4.792071 4.182825 8.565717 5.078430 47 H 2.689415 4.480471 4.393010 9.429882 5.578909 48 H 3.434330 5.703753 5.399355 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022838 7.913539 6.703399 27 C 8.694179 9.600963 9.353259 8.130381 7.046298 28 C 10.076947 10.983913 10.711870 9.467197 8.407666 29 C 10.839564 11.846178 11.700407 10.510414 9.369542 30 C 10.323219 11.429823 11.446943 10.351618 9.121681 31 C 8.969772 10.100251 10.178811 9.135865 7.874093 32 H 7.935234 8.383767 8.106384 7.335145 6.827055 33 H 9.098254 10.062471 10.118084 9.212546 8.154964 34 H 5.102222 5.996370 5.841028 4.723038 3.529148 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272122 5.286903 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658445 7.383500 6.400737 42 H 11.916880 12.912456 12.737793 11.527236 10.408345 43 H 11.054545 12.213351 12.313457 11.264008 10.001439 44 H 7.089072 8.246177 8.555595 7.777344 6.541462 45 H 5.419159 6.518021 6.812560 6.091492 4.901693 46 H 6.433537 7.420459 7.299723 6.144572 4.914770 47 H 6.773997 7.930224 8.086160 7.123699 5.812323 48 H 7.826131 8.928374 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421571 7.185122 7.198488 33 H 3.146049 3.667044 4.075625 4.067773 3.593449 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335683 9.140627 10.510389 11.159360 10.518567 38 H 10.050190 10.625925 12.011072 12.843946 12.381484 39 H 8.135180 8.166954 9.449436 10.585146 10.568390 40 H 5.882131 6.108442 7.447378 8.458350 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021866 4.968817 0.000000 35 H 2.829146 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748181 8.540563 5.215073 5.204980 37 H 9.141744 8.398336 9.278439 5.632269 6.814800 38 H 11.035871 9.143823 10.905564 7.021003 8.938997 39 H 9.430087 7.381580 9.485102 5.010785 8.078681 40 H 7.114303 6.455505 7.563516 2.741022 5.624198 41 H 3.368866 5.263987 4.229900 3.170420 4.520192 42 H 3.389600 7.965429 4.834761 6.929699 6.060202 43 H 2.135722 7.988078 4.097727 6.552744 4.572317 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404451 6.242960 2.640673 3.062152 47 H 4.424729 8.586368 6.822056 3.872560 2.512545 48 H 3.062969 7.870795 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802591 10.084133 7.318126 5.417742 42 H 11.087429 12.242500 13.915521 11.560473 9.477004 43 H 9.722766 11.166677 13.133770 11.533021 9.224030 44 H 6.024566 7.104032 9.055580 8.290700 6.096699 45 H 4.825732 5.525563 7.338756 6.660925 4.586989 46 H 5.803481 6.868651 8.445214 6.372349 4.036980 47 H 5.371166 6.958306 8.858500 7.543639 5.157181 48 H 6.700470 8.105880 9.917541 8.081715 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403497 47 H 4.891591 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129567 4.542700 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695953859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1651 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2122 321. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 0.000000494 0.000000128 2 9 0.000000293 0.000000993 0.000000598 3 9 -0.000000247 0.000000574 0.000000004 4 8 -0.000000099 0.000000037 -0.000000186 5 7 0.000000617 0.000000025 0.000000273 6 7 0.000000628 -0.000000539 0.000000458 7 7 0.000000629 -0.000000352 0.000000444 8 7 -0.000000209 -0.000000028 -0.000000043 9 7 -0.000000453 -0.000001942 -0.000001059 10 6 0.000000703 -0.000000709 0.000000432 11 6 0.000000729 0.000000062 0.000000651 12 6 0.000000409 0.000000053 0.000000361 13 6 0.000000101 0.000000373 0.000000183 14 6 -0.000000100 0.000000534 0.000000084 15 6 -0.000000444 0.000000728 -0.000000120 16 6 -0.000000085 0.000000346 -0.000000007 17 6 0.000000021 0.000000099 -0.000000103 18 6 -0.000000139 -0.000000228 -0.000000098 19 6 -0.000000361 -0.000001675 -0.000000874 20 6 -0.000000240 -0.000000518 -0.000000388 21 6 -0.000000102 -0.000000738 -0.000000437 22 6 -0.000000120 -0.000001114 -0.000000563 23 6 -0.000000413 -0.000001227 -0.000000751 24 6 -0.000000470 -0.000001070 -0.000000751 25 6 -0.000000350 -0.000000752 -0.000000487 26 6 0.000000042 0.000000548 0.000000282 27 6 -0.000000027 0.000000440 0.000000021 28 6 -0.000000127 0.000000678 0.000000158 29 6 0.000000035 0.000001000 0.000000367 30 6 0.000000193 0.000001097 0.000000474 31 6 0.000000093 0.000000935 0.000000430 32 1 0.000000803 -0.000000909 0.000000348 33 1 0.000000775 0.000000234 0.000000768 34 1 -0.000000171 -0.000000118 -0.000000059 35 1 -0.000000015 0.000000816 0.000000269 36 1 -0.000000032 0.000000014 -0.000000025 37 1 -0.000000013 -0.000000602 -0.000000213 38 1 -0.000000103 -0.000001254 -0.000000537 39 1 -0.000000550 -0.000001214 -0.000000856 40 1 -0.000000439 -0.000000572 -0.000000571 41 1 -0.000000197 0.000000209 -0.000000093 42 1 0.000000014 0.000001151 0.000000433 43 1 0.000000260 0.000001346 0.000000699 44 1 0.000000506 0.000000401 0.000000533 45 1 0.000000388 0.000000014 0.000000377 46 1 -0.000000579 0.000000519 -0.000000312 47 1 -0.000000589 0.000000896 -0.000000172 48 1 -0.000000469 0.000000945 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000570 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 0.000000036 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= 2.68D-11 DEPred=-1.01D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00188 0.00296 0.00325 0.00411 0.00714 Eigenvalues --- 0.00830 0.00960 0.01110 0.01417 0.01641 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02503 0.03229 0.04641 0.04699 Eigenvalues --- 0.04914 0.05140 0.05500 0.05558 0.05597 Eigenvalues --- 0.05773 0.06002 0.06749 0.06890 0.07400 Eigenvalues --- 0.07454 0.08533 0.08590 0.09858 0.12775 Eigenvalues --- 0.15170 0.15587 0.15783 0.15880 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16933 0.18575 Eigenvalues --- 0.19027 0.19354 0.20836 0.22015 0.22170 Eigenvalues --- 0.22453 0.22975 0.23257 0.23501 0.23962 Eigenvalues --- 0.24427 0.24671 0.24864 0.24943 0.25032 Eigenvalues --- 0.25120 0.25340 0.25808 0.26276 0.27368 Eigenvalues --- 0.27840 0.29579 0.29808 0.30294 0.31305 Eigenvalues --- 0.32822 0.33625 0.34438 0.34497 0.34510 Eigenvalues --- 0.34609 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35802 0.35967 0.36050 0.36518 0.36927 Eigenvalues --- 0.40071 0.40230 0.41142 0.42128 0.42456 Eigenvalues --- 0.43008 0.44653 0.45509 0.46017 0.46739 Eigenvalues --- 0.46869 0.46985 0.47591 0.47751 0.48079 Eigenvalues --- 0.48287 0.49108 0.49196 0.50901 0.51549 Eigenvalues --- 0.52607 0.54054 0.54379 0.56644 0.59624 Eigenvalues --- 0.63442 0.67795 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.12994889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88495153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 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D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56238 0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57519 0.00000 0.00000 0.00001 0.00001 2.57521 D16 0.53494 0.00000 0.00000 0.00001 0.00001 0.53496 D17 1.53884 0.00000 0.00000 0.00001 0.00001 1.53885 D18 -0.60677 0.00000 0.00000 0.00002 0.00002 -0.60675 D19 -2.64702 0.00000 0.00000 0.00002 0.00002 -2.64700 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.103198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976217 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385682 9.362135 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112110 11.203156 5.091037 6 7 0 2.121027 10.930789 5.943335 7 7 0 2.693654 12.620108 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765174 4.212898 11.971177 10 6 0 3.042572 11.805257 5.581956 11 6 0 1.470602 12.207285 4.271783 12 6 0 -0.110445 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365404 7.118358 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032007 7.769080 19 6 0 2.980334 4.693046 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115277 6.360989 10.059325 22 6 0 0.815512 5.787429 10.908887 23 6 0 2.015226 5.282797 10.387687 24 6 0 2.268786 5.360771 9.012037 25 6 0 1.328240 5.933689 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184637 9.290388 1.977406 28 6 0 1.298773 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999152 11.859991 6.084378 33 1 0 0.817724 12.603255 3.506358 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141968 36 1 0 -2.733925 7.069900 8.956928 37 1 0 -1.029156 6.767848 10.479559 38 1 0 0.623841 5.735032 11.975152 39 1 0 3.197262 4.970157 8.609483 40 1 0 1.519174 5.987837 7.105235 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941240 11.084631 4.838258 45 1 0 -0.252085 10.109409 6.148107 46 1 0 -0.484086 6.498932 3.637845 47 1 0 -2.259483 6.516002 3.635500 48 1 0 -1.365071 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880609 5.595560 2.843479 0.000000 6 N 5.929242 5.180974 6.188511 3.081973 1.348521 7 N 7.626367 5.322555 5.638303 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683794 13.138458 9.005814 10.160648 10 C 7.209982 5.840106 6.162420 4.059592 2.080916 11 C 6.591069 4.015300 5.244016 3.806217 1.344607 12 C 4.083912 3.010233 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520159 4.973995 5.918812 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239159 7.971785 9.161693 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721516 10.825976 6.070213 7.045349 22 C 6.069392 9.946151 11.621578 6.956290 7.953958 23 C 6.759370 10.210736 11.200749 6.758591 7.995046 24 C 6.292596 9.301527 9.895125 5.600533 7.130610 25 C 4.977808 7.982474 8.958216 4.462504 6.107461 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795735 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996725 6.915243 6.805619 4.783537 3.123007 33 H 6.773479 3.408120 5.051758 4.296239 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842580 37 H 4.419286 8.733925 11.357550 6.574301 7.300216 38 H 6.766169 10.809397 12.671104 7.978622 8.805102 39 H 7.118208 9.740347 9.732086 5.787314 7.455038 40 H 4.921866 7.361161 7.946778 3.611251 5.605555 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147542 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648920 5.471704 2.621514 5.175840 47 H 3.462406 4.386882 6.570148 3.939622 5.954464 48 H 4.608777 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174320 11.262355 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949282 0.000000 11 C 2.201495 1.321381 5.661948 11.333840 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294093 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169295 10.357387 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034776 2.305407 7.756076 7.342366 18 C 5.239042 7.363633 1.377528 6.858528 6.544699 19 C 8.241498 10.387374 6.482331 1.162447 9.101408 20 C 5.627296 7.864367 2.461130 5.389824 6.850490 21 C 6.544120 8.796187 3.730669 4.829841 7.723917 22 C 7.267409 9.518129 4.875009 3.508292 8.339679 23 C 7.187716 9.398180 5.085758 2.591224 8.166576 24 C 6.361121 8.529400 4.248289 3.509031 7.341362 25 C 5.528352 7.723650 2.867697 4.831146 6.642151 26 C 4.020011 4.364045 4.422004 11.336534 4.649141 27 C 4.392759 4.472596 5.178354 11.502849 4.771716 28 C 5.477248 5.047315 6.527625 12.816207 5.617894 29 C 6.168885 5.503006 7.202513 13.906877 6.291055 30 C 5.910136 5.410792 6.683837 13.779428 6.198055 31 C 4.904450 4.860913 5.358900 12.560479 5.426609 32 H 2.100159 2.150233 6.354101 9.653350 1.081882 33 H 3.230263 2.148814 6.155133 12.277569 3.145609 34 H 3.250704 5.033369 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924533 3.349372 7.712745 8.196460 37 H 6.916001 9.122388 4.071967 5.633674 8.120405 38 H 8.100634 10.332410 5.833654 3.490685 9.141709 39 H 6.617837 8.672979 4.888210 3.492413 7.477195 40 H 5.113219 7.202369 2.520609 5.645557 6.203507 41 H 4.183808 4.542653 4.921153 10.694484 4.576745 42 H 7.116266 6.228512 8.275874 14.908419 7.115907 43 H 6.706917 6.081057 7.445289 14.692669 6.967114 44 H 3.259193 3.956112 4.080551 10.965836 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957482 2.985754 9.629464 6.661379 47 H 6.633650 7.914399 3.468600 10.539653 7.738004 48 H 6.077368 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206672 4.782645 4.811808 3.912256 4.669380 18 C 6.668399 4.379648 4.264189 3.667535 4.343078 19 C 10.372470 8.959370 8.919460 8.913838 9.256538 20 C 7.384579 5.359475 5.276393 4.929842 5.474043 21 C 8.377937 6.405253 6.523187 6.142308 6.763314 22 C 9.257151 7.483796 7.588846 7.339877 7.878810 23 C 9.254697 7.671061 7.620575 7.537462 7.927699 24 C 8.365516 6.824795 6.588381 6.593489 6.867878 25 C 7.388053 5.626420 5.333152 5.231905 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626975 33 H 1.081165 2.856222 3.584165 4.860732 5.903618 34 H 4.393257 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740515 5.871099 4.948550 5.668964 37 H 8.623964 6.561574 6.817047 6.309176 7.040492 38 H 10.096977 8.346838 8.551725 8.271205 8.857163 39 H 8.612376 7.280032 6.928655 7.069274 7.210597 40 H 6.834642 5.136195 4.614389 4.607191 4.787164 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999094 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230355 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057147 8.899296 7.152642 33 H 5.721520 7.617185 7.213852 11.286196 8.078244 34 H 2.424905 4.172535 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866204 44 H 3.377431 5.133823 5.001935 9.873143 6.122233 45 H 2.553699 3.920518 3.531724 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480477 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022839 7.913551 6.703411 27 C 8.694169 9.600955 9.353261 8.130394 7.046312 28 C 10.076937 10.983905 10.711873 9.467210 8.407679 29 C 10.839553 11.846169 11.700408 10.510426 9.369555 30 C 10.323207 11.429813 11.446944 10.351629 9.121692 31 C 8.969760 10.100241 10.178811 9.135876 7.874104 32 H 7.935223 8.383762 8.106411 7.335204 6.827111 33 H 9.098228 10.062451 10.118092 9.212581 8.154999 34 H 5.102212 5.996362 5.841029 4.723050 3.529162 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286896 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658448 7.383515 6.400753 42 H 11.916869 12.912448 12.737795 11.527248 10.408357 43 H 11.054533 12.213341 12.313456 11.264019 10.001449 44 H 7.089045 8.246155 8.555590 7.777356 6.541476 45 H 5.419132 6.517998 6.812555 6.091506 4.901710 46 H 6.433541 7.420461 7.299720 6.144563 4.914761 47 H 6.774008 7.930232 8.086159 7.123688 5.812311 48 H 7.826133 8.928375 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421549 7.185100 7.198469 33 H 3.146065 3.667071 4.075652 4.067792 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210165 37 H 8.335662 9.140607 10.510370 11.159339 10.518545 38 H 10.050174 10.625911 12.011058 12.843931 12.381468 39 H 8.135200 8.166977 9.449458 10.585168 10.568410 40 H 5.882156 6.108469 7.447403 8.458373 8.302533 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968832 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850471 8.748191 8.540546 5.215073 5.204980 37 H 9.141721 8.398299 9.278388 5.632251 6.814791 38 H 11.035855 9.143800 10.905528 7.020990 8.938992 39 H 9.430106 7.381666 9.485161 5.010805 8.078687 40 H 7.114325 6.455589 7.563577 2.741054 5.624205 41 H 3.368866 5.263973 4.229930 3.170421 4.520192 42 H 3.389600 7.965405 4.834778 6.929700 6.060201 43 H 2.135722 7.988059 4.097727 6.552744 4.572315 44 H 2.805731 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024519 46 H 4.246287 7.404451 6.242976 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512545 48 H 3.062972 7.870789 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802574 10.084121 7.318150 5.417771 42 H 11.087428 12.242479 13.915506 11.560494 9.477026 43 H 9.722762 11.166654 13.133753 11.533040 9.224051 44 H 6.024552 7.103987 9.055548 8.290725 6.096731 45 H 4.825724 5.525518 7.338724 6.660951 4.587026 46 H 5.803484 6.868659 8.445219 6.372336 4.036962 47 H 5.371173 6.958324 8.858514 7.543621 5.157157 48 H 6.700474 8.105884 9.917544 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056792 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694269973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000022 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000000463 0.000000202 2 9 0.000000318 0.000000991 0.000000591 3 9 -0.000000213 0.000000557 -0.000000011 4 8 -0.000000044 0.000000002 -0.000000068 5 7 0.000000454 -0.000000209 0.000000544 6 7 0.000000522 -0.000000393 0.000000255 7 7 0.000001009 -0.000000352 0.000000671 8 7 -0.000000116 -0.000000007 -0.000000241 9 7 -0.000000457 -0.000001943 -0.000001064 10 6 0.000000729 -0.000000551 0.000000330 11 6 0.000000704 -0.000000105 0.000000591 12 6 0.000000419 0.000000200 0.000000361 13 6 0.000000013 0.000000353 0.000000133 14 6 -0.000000139 0.000000523 0.000000083 15 6 -0.000000472 0.000000767 -0.000000124 16 6 -0.000000189 0.000000347 0.000000050 17 6 -0.000000148 0.000000087 -0.000000035 18 6 -0.000000170 -0.000000139 -0.000000184 19 6 -0.000000393 -0.000001634 -0.000000897 20 6 -0.000000184 -0.000000560 -0.000000386 21 6 -0.000000145 -0.000000753 -0.000000339 22 6 -0.000000225 -0.000001105 -0.000000524 23 6 -0.000000286 -0.000001307 -0.000000700 24 6 -0.000000391 -0.000001074 -0.000000721 25 6 -0.000000386 -0.000000674 -0.000000592 26 6 0.000000042 0.000000550 0.000000192 27 6 -0.000000118 0.000000456 0.000000102 28 6 -0.000000128 0.000000691 0.000000144 29 6 0.000000041 0.000000981 0.000000365 30 6 0.000000145 0.000001099 0.000000553 31 6 0.000000158 0.000000885 0.000000442 32 1 0.000000745 -0.000000917 0.000000325 33 1 0.000000708 0.000000286 0.000000671 34 1 -0.000000119 -0.000000119 -0.000000116 35 1 0.000000012 0.000000800 0.000000281 36 1 -0.000000068 0.000000030 -0.000000053 37 1 0.000000004 -0.000000651 -0.000000221 38 1 -0.000000123 -0.000001270 -0.000000533 39 1 -0.000000525 -0.000001197 -0.000000878 40 1 -0.000000415 -0.000000559 -0.000000546 41 1 -0.000000201 0.000000204 -0.000000088 42 1 0.000000013 0.000001162 0.000000408 43 1 0.000000260 0.000001356 0.000000680 44 1 0.000000513 0.000000393 0.000000596 45 1 0.000000405 -0.000000006 0.000000314 46 1 -0.000000572 0.000000514 -0.000000310 47 1 -0.000000566 0.000000901 -0.000000179 48 1 -0.000000470 0.000000926 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000028 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= -1.41D-11 DEPred=-9.10D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00188 0.00309 0.00324 0.00414 0.00721 Eigenvalues --- 0.00830 0.00958 0.01104 0.01419 0.01641 Eigenvalues --- 0.01808 0.01923 0.02053 0.02068 0.02080 Eigenvalues --- 0.02139 0.02151 0.02180 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02260 0.02264 0.02278 0.02295 0.02423 Eigenvalues --- 0.02493 0.02503 0.03227 0.04640 0.04699 Eigenvalues --- 0.04892 0.05137 0.05500 0.05558 0.05597 Eigenvalues --- 0.05770 0.05997 0.06750 0.06888 0.07393 Eigenvalues --- 0.07456 0.08530 0.08586 0.09851 0.12777 Eigenvalues --- 0.15180 0.15582 0.15775 0.15880 0.15960 Eigenvalues --- 0.15990 0.16001 0.16001 0.16006 0.16014 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18543 Eigenvalues --- 0.19009 0.19353 0.20852 0.22014 0.22133 Eigenvalues --- 0.22426 0.22975 0.23254 0.23501 0.23963 Eigenvalues --- 0.24421 0.24675 0.24865 0.24943 0.25032 Eigenvalues --- 0.25122 0.25340 0.25809 0.26262 0.27399 Eigenvalues --- 0.27844 0.29581 0.29808 0.30301 0.31309 Eigenvalues --- 0.32821 0.33630 0.34426 0.34491 0.34510 Eigenvalues --- 0.34601 0.34696 0.34801 0.35340 0.35418 Eigenvalues --- 0.35428 0.35470 0.35493 0.35501 0.35667 Eigenvalues --- 0.35796 0.35967 0.36052 0.36519 0.36921 Eigenvalues --- 0.40071 0.40231 0.41137 0.42129 0.42456 Eigenvalues --- 0.43015 0.44647 0.45510 0.45985 0.46739 Eigenvalues --- 0.46869 0.46987 0.47589 0.47745 0.48080 Eigenvalues --- 0.48283 0.49095 0.49198 0.50916 0.51511 Eigenvalues --- 0.52589 0.54048 0.54363 0.56640 0.59616 Eigenvalues --- 0.63457 0.67756 1.26586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.35183048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88102651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.946816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976218 6.694765 2 9 0 -1.996083 10.814595 2.800342 3 9 0 2.385675 9.362125 -0.037217 4 8 0 1.081143 8.426678 4.478197 5 7 0 1.112115 11.203153 5.091038 6 7 0 2.121023 10.930788 5.943346 7 7 0 2.693673 12.620089 4.554214 8 7 0 -0.489479 7.380934 6.490351 9 7 0 3.765180 4.212908 11.971175 10 6 0 3.042577 11.805246 5.581966 11 6 0 1.470620 12.207271 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365411 7.118362 3.455843 16 6 0 -1.475688 7.893887 5.808073 17 6 0 -2.183918 7.277335 8.050173 18 6 0 -0.864559 7.032009 7.769080 19 6 0 2.980339 4.693054 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115289 6.360963 10.059322 22 6 0 0.815501 5.787404 10.908883 23 6 0 2.015230 5.282803 10.387686 24 6 0 2.268801 5.360804 9.012040 25 6 0 1.328253 5.933720 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298768 9.721228 0.664969 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869553 0.796805 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999154 11.859978 6.084395 33 1 0 0.817751 12.603238 3.506342 34 1 0 0.899804 7.981507 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733927 7.069899 8.956928 37 1 0 -1.029180 6.767797 10.479554 38 1 0 0.623820 5.734986 11.975145 39 1 0 3.197287 4.970213 8.609489 40 1 0 1.519197 5.987888 7.105241 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457839 10.824859 -0.975039 43 1 0 -1.571151 11.482240 0.371397 44 1 0 -0.941236 11.084638 4.838254 45 1 0 -0.252088 10.109414 6.148105 46 1 0 -0.484093 6.498936 3.637845 47 1 0 -2.259491 6.516008 3.635504 48 1 0 -1.365080 7.426621 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440883 3.880613 5.595563 2.843474 0.000000 6 N 5.929239 5.180979 6.188527 3.081976 1.348521 7 N 7.626372 5.322564 5.638300 4.493409 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160638 10 C 7.209982 5.840113 6.162433 4.059588 2.080916 11 C 6.591077 4.015308 5.244006 3.806204 1.344607 12 C 4.083917 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333105 9.520158 4.973995 5.918814 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239155 7.971783 9.161684 20 C 3.979761 7.629692 9.468513 4.746036 6.046889 21 C 4.695408 8.721526 10.825982 6.070221 7.045365 22 C 6.069392 9.946160 11.621582 6.956296 7.953970 23 C 6.759370 10.210737 11.200745 6.758589 7.995039 24 C 6.292598 9.301520 9.895114 5.600522 7.130584 25 C 4.977809 7.982466 8.958205 4.462491 6.107434 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834919 3.615025 2.350759 4.945468 5.144012 30 C 6.921816 2.342287 3.607605 4.795735 4.706060 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996721 6.915251 6.805638 4.783535 3.123007 33 H 6.773492 3.408129 5.051733 4.296223 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237391 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842583 37 H 4.419285 8.733944 11.357563 6.574317 7.300249 38 H 6.766167 10.809410 12.671113 7.978633 8.805124 39 H 7.118209 9.740333 9.732067 5.787296 7.454997 40 H 4.921869 7.361145 7.946758 3.611225 5.605508 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112975 43 H 7.363314 2.554622 4.507585 5.765148 5.436250 44 H 4.147554 2.310565 6.148625 3.359227 2.072243 45 H 3.493726 3.840094 6.765681 2.719871 2.043210 46 H 4.204659 4.648918 5.471700 2.621515 5.175838 47 H 3.462401 4.386882 6.570146 3.939622 5.954463 48 H 4.608774 3.468555 4.877588 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428828 0.000000 9 N 9.174306 11.262332 7.627447 0.000000 10 C 1.320809 1.357195 5.733683 9.949258 0.000000 11 C 2.201494 1.321381 5.661942 11.333825 2.085490 12 C 2.431347 3.599747 3.369474 10.035817 3.469843 13 C 3.294096 4.408516 2.965740 10.002560 4.286391 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924708 3.169296 10.357389 6.776256 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034777 2.305407 7.756077 7.342362 18 C 5.239035 7.363628 1.377528 6.858529 6.544691 19 C 8.241484 10.387352 6.482332 1.162447 9.101386 20 C 5.627287 7.864357 2.461130 5.389824 6.850478 21 C 6.544131 8.796200 3.730672 4.829841 7.723928 22 C 7.267416 9.518137 4.875011 3.508292 8.339684 23 C 7.187704 9.398162 5.085758 2.591224 8.166557 24 C 6.361088 8.529358 4.248288 3.509031 7.341320 25 C 5.528318 7.723610 2.867695 4.831147 6.642110 26 C 4.020021 4.364045 4.422004 11.336532 4.649148 27 C 4.392772 4.472593 5.178353 11.502846 4.771725 28 C 5.477263 5.047315 6.527624 12.816204 5.617906 29 C 6.168899 5.503012 7.202512 13.906874 6.291069 30 C 5.910147 5.410800 6.683837 13.779426 6.198067 31 C 4.904459 4.860919 5.358900 12.560477 5.426618 32 H 2.100158 2.150233 6.354090 9.653321 1.081882 33 H 3.230262 2.148815 6.155129 12.277556 3.145609 34 H 3.250703 5.033357 1.907763 8.156677 4.390496 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896281 8.924536 3.349373 7.712748 8.196456 37 H 6.916029 9.122424 4.071972 5.633674 8.120435 38 H 8.100653 10.332432 5.833656 3.490685 9.141727 39 H 6.617788 8.672917 4.888207 3.492413 7.477132 40 H 5.113164 7.202306 2.520604 5.645557 6.203443 41 H 4.183821 4.542645 4.921151 10.694480 4.576751 42 H 7.116281 6.228519 8.275873 14.908416 7.115922 43 H 6.706927 6.081068 7.445289 14.692668 6.967127 44 H 3.259191 3.956115 4.080556 10.965838 4.116206 45 H 2.519571 4.185867 2.760089 9.209526 3.748490 46 H 5.634117 6.957474 2.985756 9.629468 6.661377 47 H 6.633650 7.914396 3.468601 10.539656 7.738003 48 H 6.077374 6.932104 4.175958 11.318651 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206678 4.782651 4.811810 3.912256 4.669378 18 C 6.668398 4.379652 4.264190 3.667535 4.343077 19 C 10.372456 8.959370 8.919459 8.913839 9.256541 20 C 7.384574 5.359478 5.276394 4.929843 5.474044 21 C 8.377954 6.405271 6.523196 6.142311 6.763312 22 C 9.257162 7.483811 7.588854 7.339880 7.878809 23 C 9.254686 7.671061 7.620575 7.537463 7.927702 24 C 8.365483 6.824781 6.588371 6.593488 6.867884 25 C 7.388021 5.626405 5.333142 5.231902 5.558178 26 C 3.299398 2.514436 1.523585 2.534723 2.994946 27 C 3.722118 3.582389 2.532631 3.619745 3.661446 28 C 4.383949 4.722565 3.806927 4.766821 4.654218 29 C 4.687382 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584157 4.860730 5.903610 34 H 4.393246 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125359 5.740521 5.871101 4.948550 5.668961 37 H 8.624001 6.561605 6.817064 6.309182 7.040487 38 H 10.097001 8.346860 8.551737 8.271209 8.857159 39 H 8.612325 7.280007 6.928639 7.069271 7.210605 40 H 6.834589 5.136165 4.614368 4.607187 4.787175 41 H 4.015235 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999100 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066948 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862715 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282113 6.756336 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527720 6.852622 6.606899 11.480716 7.760638 32 H 6.766102 7.943254 7.057135 8.899269 7.152626 33 H 5.721522 7.617195 7.213855 11.286184 8.078242 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779526 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609860 43 H 6.514817 8.776122 8.661960 13.615659 9.866204 44 H 3.377437 5.133834 5.001943 9.873145 6.122239 45 H 2.553699 3.920523 3.531728 8.119374 4.475503 46 H 2.763881 4.792072 4.182825 8.565717 5.078430 47 H 2.689415 4.480473 4.393011 9.429882 5.578909 48 H 3.434330 5.703753 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030443 9.070782 9.022838 7.913541 6.703401 27 C 8.694177 9.600961 9.353259 8.130383 7.046301 28 C 10.076944 10.983911 10.711870 9.467199 8.407668 29 C 10.839561 11.846176 11.700407 10.510416 9.369545 30 C 10.323216 11.429820 11.446943 10.351620 9.121683 31 C 8.969769 10.100249 10.178811 9.135867 7.874095 32 H 7.935229 8.383763 8.106387 7.335155 6.827065 33 H 9.098248 10.062465 10.118084 9.212552 8.154971 34 H 5.102219 5.996368 5.841028 4.723040 3.529151 35 H 6.800780 8.069993 8.397526 7.540877 6.166310 36 H 2.928331 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037405 8.658445 7.383503 6.400740 42 H 11.916877 12.912454 12.737793 11.527238 10.408347 43 H 11.054542 12.213349 12.313456 11.264010 10.001441 44 H 7.089065 8.246172 8.555593 7.777346 6.541464 45 H 5.419153 6.518015 6.812558 6.091494 4.901696 46 H 6.433539 7.420460 7.299723 6.144570 4.914768 47 H 6.774000 7.930226 8.086160 7.123697 5.812321 48 H 7.826132 8.928375 8.927832 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602831 6.421567 7.185118 7.198484 33 H 3.146052 3.667049 4.075630 4.067777 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024420 9.210167 37 H 8.335678 9.140622 10.510385 11.159355 10.518562 38 H 10.050186 10.625921 12.011069 12.843942 12.381480 39 H 8.135184 8.166959 9.449440 10.585150 10.568394 40 H 5.882137 6.108448 7.447384 8.458355 8.302516 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464853 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021867 4.968820 0.000000 35 H 2.829146 7.117636 4.768027 3.475604 0.000000 36 H 7.850473 8.748182 8.540559 5.215073 5.204980 37 H 9.141739 8.398326 9.278428 5.632265 6.814798 38 H 11.035867 9.143815 10.905555 7.020999 8.938996 39 H 9.430090 7.381596 9.485113 5.010789 8.078682 40 H 7.114308 6.455521 7.563528 2.741029 5.624199 41 H 3.368866 5.263984 4.229905 3.170420 4.520192 42 H 3.389600 7.965425 4.834764 6.929699 6.060202 43 H 2.135722 7.988074 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678464 3.641383 2.557892 45 H 4.104093 4.597999 3.787166 2.554564 3.024515 46 H 4.246284 7.404450 6.242963 2.640672 3.062152 47 H 4.424729 8.586368 6.822058 3.872560 2.512545 48 H 3.062970 7.870793 5.724475 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802587 10.084130 7.318131 5.417748 42 H 11.087429 12.242495 13.915517 11.560477 9.477008 43 H 9.722765 11.166672 13.133766 11.533025 9.224035 44 H 6.024563 7.104022 9.055573 8.290705 6.096706 45 H 4.825730 5.525552 7.338749 6.660930 4.586996 46 H 5.803482 6.868653 8.445216 6.372346 4.036976 47 H 5.371168 6.958311 8.858504 7.543635 5.157176 48 H 6.700471 8.105881 9.917542 8.081713 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490574 6.393711 6.056789 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129568 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696049964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3507 3359. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 0.000000495 0.000000135 2 9 0.000000288 0.000000996 0.000000598 3 9 -0.000000239 0.000000572 -0.000000000 4 8 -0.000000102 0.000000029 -0.000000133 5 7 0.000000582 -0.000000045 0.000000364 6 7 0.000000612 -0.000000539 0.000000380 7 7 0.000000727 -0.000000374 0.000000559 8 7 -0.000000209 -0.000000009 -0.000000102 9 7 -0.000000493 -0.000001918 -0.000001094 10 6 0.000000717 -0.000000626 0.000000384 11 6 0.000000717 0.000000043 0.000000601 12 6 0.000000396 0.000000113 0.000000379 13 6 0.000000082 0.000000340 0.000000159 14 6 -0.000000118 0.000000547 0.000000094 15 6 -0.000000449 0.000000731 -0.000000126 16 6 -0.000000069 0.000000339 -0.000000001 17 6 -0.000000029 0.000000089 -0.000000060 18 6 -0.000000137 -0.000000209 -0.000000136 19 6 -0.000000172 -0.000001790 -0.000000703 20 6 -0.000000215 -0.000000542 -0.000000344 21 6 -0.000000130 -0.000000719 -0.000000465 22 6 -0.000000277 -0.000001048 -0.000000510 23 6 -0.000000439 -0.000001213 -0.000000785 24 6 -0.000000433 -0.000001065 -0.000000893 25 6 -0.000000408 -0.000000714 -0.000000532 26 6 0.000000045 0.000000561 0.000000242 27 6 -0.000000073 0.000000453 0.000000056 28 6 -0.000000109 0.000000669 0.000000161 29 6 0.000000027 0.000001001 0.000000363 30 6 0.000000173 0.000001100 0.000000496 31 6 0.000000148 0.000000900 0.000000443 32 1 0.000000781 -0.000000918 0.000000341 33 1 0.000000749 0.000000247 0.000000741 34 1 -0.000000152 -0.000000106 -0.000000102 35 1 -0.000000008 0.000000804 0.000000274 36 1 -0.000000035 0.000000020 -0.000000031 37 1 0.000000015 -0.000000607 -0.000000214 38 1 -0.000000089 -0.000001255 -0.000000504 39 1 -0.000000520 -0.000001240 -0.000000857 40 1 -0.000000436 -0.000000584 -0.000000551 41 1 -0.000000197 0.000000209 -0.000000095 42 1 0.000000016 0.000001155 0.000000421 43 1 0.000000257 0.000001351 0.000000693 44 1 0.000000513 0.000000391 0.000000548 45 1 0.000000394 0.000000012 0.000000364 46 1 -0.000000581 0.000000517 -0.000000313 47 1 -0.000000581 0.000000899 -0.000000174 48 1 -0.000000469 0.000000937 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000039 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= 3.46D-11 DEPred=-5.95D-12 R=-5.81D+00 Trust test=-5.81D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.17887286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01222 D49 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.06903 0.00000 0.00000 -0.00000 -0.00000 2.06903 D51 -1.05708 0.00000 0.00000 -0.00000 -0.00000 -1.05708 D52 -2.11173 -0.00000 0.00000 -0.00000 -0.00000 -2.11173 D53 1.04535 -0.00000 0.00000 -0.00000 -0.00000 1.04535 D54 1.00706 -0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10211 -0.00000 0.00000 0.00000 0.00000 3.10212 D56 -1.09028 -0.00000 0.00000 0.00000 0.00000 -1.09028 D57 -1.13064 0.00000 0.00000 0.00000 0.00000 -1.13063 D58 0.96442 0.00000 0.00000 0.00000 0.00000 0.96442 D59 3.05521 0.00000 0.00000 0.00000 0.00000 3.05521 D60 3.08671 -0.00000 0.00000 0.00000 0.00000 3.08671 D61 -1.10142 -0.00000 0.00000 0.00000 0.00000 -1.10142 D62 0.98937 -0.00000 0.00000 0.00000 0.00000 0.98937 D63 2.36311 -0.00000 0.00000 -0.00001 -0.00001 2.36310 D64 -0.80577 -0.00000 0.00000 -0.00000 -0.00000 -0.80578 D65 -1.77116 -0.00000 0.00000 -0.00001 -0.00001 -1.77117 D66 1.34314 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.478340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976216 6.694762 2 9 0 -1.996083 10.814588 2.800342 3 9 0 2.385687 9.362142 -0.037211 4 8 0 1.081147 8.426675 4.478196 5 7 0 1.112106 11.203156 5.091038 6 7 0 2.121026 10.930787 5.943332 7 7 0 2.693645 12.620116 4.554221 8 7 0 -0.489477 7.380926 6.490347 9 7 0 3.765173 4.212897 11.971177 10 6 0 3.042568 11.805260 5.581956 11 6 0 1.470593 12.207291 4.271790 12 6 0 -0.110447 10.433797 5.115699 13 6 0 -0.055377 9.193664 4.183585 14 6 0 -1.352716 8.342369 4.378583 15 6 0 -1.365401 7.118355 3.455839 16 6 0 -1.475686 7.893879 5.808068 17 6 0 -2.183915 7.277336 8.050172 18 6 0 -0.864557 7.032006 7.769078 19 6 0 2.980333 4.693045 11.260707 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115268 6.361009 10.059327 22 6 0 0.815521 5.787448 10.908889 23 6 0 2.015226 5.282797 10.387686 24 6 0 2.268777 5.360750 9.012033 25 6 0 1.328231 5.933669 8.171146 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184640 9.290391 1.977407 28 6 0 1.298777 9.721238 0.664973 29 6 0 0.334492 10.506842 0.054050 30 6 0 -0.784003 10.869555 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999149 11.859993 6.084375 33 1 0 0.817711 12.603263 3.506369 34 1 0 0.899808 7.981502 5.328986 35 1 0 -2.211588 8.976501 4.141966 36 1 0 -2.733923 7.069902 8.956928 37 1 0 -1.029139 6.767884 10.479562 38 1 0 0.623857 5.735067 11.975156 39 1 0 3.197245 4.970120 8.609478 40 1 0 1.519158 5.987802 7.105229 41 1 0 1.957982 8.676797 2.422373 42 1 0 0.457847 10.824870 -0.975034 43 1 0 -1.571148 11.482241 0.371399 44 1 0 -0.941243 11.084626 4.838259 45 1 0 -0.252086 10.109404 6.148108 46 1 0 -0.484082 6.498930 3.637843 47 1 0 -2.259480 6.515998 3.635495 48 1 0 -1.365066 7.426614 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915337 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440876 3.880608 5.595559 2.843480 0.000000 6 N 5.929241 5.180973 6.188504 3.081971 1.348521 7 N 7.626363 5.322553 5.638304 4.493426 2.190254 8 N 2.553723 5.260802 7.402756 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005814 10.160649 10 C 7.209980 5.840104 6.162415 4.059593 2.080916 11 C 6.591064 4.015298 5.244020 3.806222 1.344607 12 C 4.083908 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712601 3.806518 5.595233 2.956774 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261702 17 C 1.713114 6.333100 9.520159 4.973994 5.918807 18 C 2.540691 6.346386 8.771075 4.069492 5.336439 19 C 8.183347 11.567878 12.239159 7.971785 9.161693 20 C 3.979761 7.629689 9.468515 4.746036 6.046890 21 C 4.695409 8.721508 10.825971 6.070206 7.045333 22 C 6.069393 9.946145 11.621573 6.956284 7.953945 23 C 6.759369 10.210735 11.200749 6.758591 7.995046 24 C 6.292595 9.301532 9.895131 5.600539 7.130623 25 C 4.977807 7.982479 8.958223 4.462511 6.107476 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144005 30 C 6.921813 2.342287 3.607605 4.795734 4.706053 31 C 5.601522 1.352775 4.066060 3.684372 3.676233 32 H 7.996724 6.915241 6.805611 4.783537 3.123007 33 H 6.773472 3.408118 5.051769 4.296247 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243662 10.599967 6.037767 6.842575 37 H 4.419287 8.733912 11.357540 6.574289 7.300188 38 H 6.766169 10.809387 12.671096 7.978614 8.805081 39 H 7.118207 9.740356 9.732097 5.787325 7.455062 40 H 4.921864 7.361171 7.946791 3.611268 5.605584 41 H 6.555468 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989788 6.112968 43 H 7.363309 2.554621 4.507585 5.765148 5.436243 44 H 4.147537 2.310566 6.148627 3.359227 2.072242 45 H 3.493719 3.840097 6.765679 2.719870 2.043210 46 H 4.204664 4.648921 5.471707 2.621514 5.175841 47 H 3.462411 4.386882 6.570150 3.939621 5.954464 48 H 4.608779 3.468559 4.877591 3.357376 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428838 0.000000 9 N 9.174322 11.262359 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949285 0.000000 11 C 2.201495 1.321381 5.661949 11.333843 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294091 4.408522 2.965740 10.002561 4.286390 14 C 4.605999 5.890925 2.475703 10.044541 5.723482 15 C 5.733884 6.924715 3.169294 10.357386 6.776256 16 C 4.709293 6.425945 1.304314 8.888202 5.980355 17 C 6.026524 8.034772 2.305407 7.756076 7.342364 18 C 5.239041 7.363632 1.377528 6.858528 6.544699 19 C 8.241499 10.387377 6.482331 1.162447 9.101411 20 C 5.627295 7.864367 2.461130 5.389824 6.850490 21 C 6.544104 8.796170 3.730667 4.829842 7.723901 22 C 7.267395 9.518115 4.875008 3.508292 8.339665 23 C 7.187717 9.398182 5.085758 2.591224 8.166578 24 C 6.361137 8.529420 4.248290 3.509031 7.341382 25 C 5.528369 7.723670 2.867699 4.831147 6.642171 26 C 4.020007 4.364046 4.422004 11.336534 4.649138 27 C 4.392753 4.472598 5.178354 11.502849 4.771712 28 C 5.477241 5.047316 6.527626 12.816208 5.617889 29 C 6.168879 5.503006 7.202513 13.906877 6.291050 30 C 5.910131 5.410790 6.683837 13.779428 6.198051 31 C 4.904447 4.860912 5.358900 12.560479 5.426606 32 H 2.100158 2.150233 6.354103 9.653355 1.081882 33 H 3.230263 2.148815 6.155134 12.277571 3.145609 34 H 3.250704 5.033374 1.907764 8.156678 4.390506 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924528 3.349372 7.712744 8.196457 37 H 6.915973 9.122357 4.071964 5.633675 8.120375 38 H 8.100612 10.332386 5.833652 3.490685 9.141685 39 H 6.617864 8.673013 4.888212 3.492413 7.477229 40 H 5.113252 7.202406 2.520613 5.645558 6.203544 41 H 4.183802 4.542657 4.921153 10.694484 4.576742 42 H 7.116260 6.228511 8.275874 14.908419 7.115902 43 H 6.706913 6.081054 7.445288 14.692669 6.967110 44 H 3.259194 3.956111 4.080550 10.965835 4.116205 45 H 2.519577 4.185867 2.760086 9.209522 3.748493 46 H 5.634112 6.957486 2.985753 9.629463 6.661379 47 H 6.633649 7.914401 3.468600 10.539654 7.738004 48 H 6.077365 6.932108 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379099 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882678 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206667 4.782640 4.811806 3.912257 4.669383 18 C 6.668397 4.379644 4.264188 3.667534 4.343079 19 C 10.372472 8.959369 8.919460 8.913838 9.256538 20 C 7.384578 5.359472 5.276392 4.929842 5.474044 21 C 8.377920 6.405239 6.523179 6.142306 6.763317 22 C 9.257137 7.483784 7.588840 7.339875 7.878813 23 C 9.254698 7.671059 7.620574 7.537462 7.927699 24 C 8.365532 6.824803 6.588386 6.593491 6.867875 25 C 7.388070 5.626429 5.333158 5.231906 5.558170 26 C 3.299405 2.514435 1.523585 2.534723 2.994948 27 C 3.722131 3.582388 2.532631 3.619746 3.661449 28 C 4.383960 4.722564 3.806927 4.766822 4.654221 29 C 4.687385 5.081692 4.350804 5.121835 5.093491 30 C 4.352957 4.392765 3.848346 4.420319 4.634650 31 C 3.662050 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584170 4.860734 5.903622 34 H 4.393262 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167520 1.093514 2.153952 36 H 8.125345 5.740510 5.871097 4.948550 5.668967 37 H 8.623934 6.561550 6.817034 6.309172 7.040496 38 H 10.096954 8.346821 8.551715 8.271202 8.857166 39 H 8.612404 7.280047 6.928665 7.069277 7.210593 40 H 6.834674 5.136216 4.614403 4.607195 4.787157 41 H 4.015255 3.823539 2.724450 3.859963 3.813354 42 H 5.519592 6.129675 5.434664 6.172695 6.057650 43 H 4.999093 5.073584 4.697649 5.095491 5.347860 44 H 2.719966 1.091225 2.188400 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732219 4.175423 46 H 6.066962 4.219815 2.782663 2.168291 1.092490 47 H 6.834407 4.707280 3.511177 2.170260 1.092926 48 H 5.862722 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719494 3.025832 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762346 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282114 6.756335 27 C 4.868423 7.230354 6.545454 10.513790 7.360892 28 C 6.122770 8.523084 7.898119 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539433 30 C 5.869055 8.214322 7.959009 12.720562 9.088492 31 C 4.527719 6.852618 6.606896 11.480717 7.760636 32 H 6.766109 7.943261 7.057147 8.899301 7.152643 33 H 5.721520 7.617178 7.213850 11.286198 8.078242 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825984 2.737697 2.728291 4.581595 2.162591 38 H 6.863055 5.066328 4.646345 2.673804 3.406756 39 H 6.183247 5.881577 4.632049 2.674478 3.407269 40 H 3.779530 4.033431 2.685732 4.591234 2.151710 41 H 4.885281 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776118 8.661958 13.615660 9.866203 44 H 3.377429 5.133817 5.001931 9.873141 6.122229 45 H 2.553698 3.920512 3.531720 8.119369 4.475495 46 H 2.763881 4.792076 4.182826 8.565713 5.078429 47 H 2.689417 4.480481 4.393015 9.429881 5.578911 48 H 3.434331 5.703758 5.399355 10.233995 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030427 9.070769 9.022838 7.913556 6.703417 27 C 8.694163 9.600950 9.353261 8.130400 7.046318 28 C 10.076931 10.983900 10.711873 9.467215 8.407685 29 C 10.839547 11.846164 11.700408 10.510432 9.369561 30 C 10.323200 11.429807 11.446943 10.351634 9.121698 31 C 8.969752 10.100235 10.178810 9.135881 7.874109 32 H 7.935207 8.383748 8.106415 7.335226 6.827133 33 H 9.098212 10.062438 10.118093 9.212596 8.155015 34 H 5.102205 5.996357 5.841029 4.723055 3.529169 35 H 6.800774 8.069988 8.397525 7.540881 6.166315 36 H 2.928339 4.248928 5.272118 5.286893 4.290638 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245259 9.037395 8.658448 7.383521 6.400759 42 H 11.916863 12.912442 12.737795 11.527254 10.408363 43 H 11.054526 12.213335 12.313456 11.264023 10.001454 44 H 7.089030 8.246142 8.555587 7.777363 6.541483 45 H 5.419116 6.517985 6.812552 6.091513 4.901719 46 H 6.433544 7.420464 7.299719 6.144559 4.914756 47 H 6.774015 7.930238 8.086159 7.123683 5.812306 48 H 7.826135 8.928377 8.927829 7.816190 6.534727 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618994 5.602813 6.421542 7.185093 7.198464 33 H 3.146072 3.667081 4.075662 4.067799 3.593460 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335649 9.140596 10.510359 11.159327 10.518533 38 H 10.050165 10.625902 12.011050 12.843922 12.381459 39 H 8.135211 8.166988 9.449469 10.585178 10.568420 40 H 5.882170 6.108482 7.447416 8.458385 8.302545 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651566 4.732844 5.438474 5.221475 47 H 4.004154 4.723185 5.635491 5.956700 5.402651 48 H 2.662884 3.187416 3.923986 4.232599 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464838 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021875 4.968838 0.000000 35 H 2.829145 7.117636 4.768023 3.475605 0.000000 36 H 7.850469 8.748189 8.540538 5.215072 5.204980 37 H 9.141708 8.398269 9.278358 5.632240 6.814786 38 H 11.035845 9.143775 10.905506 7.020982 8.938989 39 H 9.430115 7.381704 9.485187 5.010815 8.078690 40 H 7.114337 6.455628 7.563607 2.741071 5.624208 41 H 3.368866 5.263968 4.229941 3.170420 4.520192 42 H 3.389600 7.965397 4.834785 6.929700 6.060201 43 H 2.135722 7.988054 4.097728 6.552745 4.572315 44 H 2.805732 5.153783 2.678453 3.641382 2.557889 45 H 4.104095 4.598003 3.787161 2.554562 3.024521 46 H 4.246288 7.404450 6.242983 2.640669 3.062152 47 H 4.424730 8.586369 6.822065 3.872559 2.512544 48 H 3.062973 7.870786 5.724490 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305627 0.000000 38 H 4.708096 2.456808 0.000000 39 H 6.301472 4.958980 4.305259 0.000000 40 H 4.763237 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802564 10.084112 7.318162 5.417785 42 H 11.087428 12.242468 13.915497 11.560504 9.477038 43 H 9.722761 11.166641 13.133744 11.533049 9.224062 44 H 6.024546 7.103963 9.055530 8.290739 6.096749 45 H 4.825719 5.525492 7.338705 6.660966 4.587046 46 H 5.803486 6.868663 8.445224 6.372329 4.036953 47 H 5.371178 6.958335 8.858523 7.543612 5.157145 48 H 6.700476 8.105887 9.917546 8.081703 5.697179 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562659 7.194098 6.082349 1.772484 0.000000 46 H 3.490580 6.393718 6.056794 4.762206 4.403496 47 H 4.891595 6.870751 5.982615 4.904768 4.822387 48 H 3.550469 5.129572 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694356175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000030 0.000006 -0.000012 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2990 942. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2425 566. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000000471 0.000000191 2 9 0.000000335 0.000000985 0.000000595 3 9 -0.000000225 0.000000557 -0.000000002 4 8 -0.000000068 0.000000014 -0.000000057 5 7 0.000000599 -0.000000186 0.000000494 6 7 0.000000439 -0.000000371 0.000000325 7 7 0.000000931 -0.000000342 0.000000534 8 7 -0.000000057 -0.000000058 -0.000000147 9 7 -0.000000419 -0.000001975 -0.000001029 10 6 0.000000723 -0.000000633 0.000000379 11 6 0.000000629 -0.000000061 0.000000613 12 6 0.000000447 0.000000216 0.000000338 13 6 0.000000034 0.000000318 0.000000165 14 6 -0.000000104 0.000000508 0.000000074 15 6 -0.000000490 0.000000779 -0.000000125 16 6 -0.000000328 0.000000380 0.000000043 17 6 -0.000000099 0.000000081 -0.000000051 18 6 -0.000000149 -0.000000132 -0.000000203 19 6 -0.000000550 -0.000001520 -0.000001038 20 6 -0.000000200 -0.000000538 -0.000000452 21 6 -0.000000102 -0.000000783 -0.000000287 22 6 -0.000000138 -0.000001147 -0.000000553 23 6 -0.000000261 -0.000001322 -0.000000715 24 6 -0.000000411 -0.000001078 -0.000000594 25 6 -0.000000354 -0.000000691 -0.000000550 26 6 0.000000044 0.000000541 0.000000194 27 6 -0.000000106 0.000000445 0.000000101 28 6 -0.000000115 0.000000697 0.000000102 29 6 0.000000050 0.000000977 0.000000368 30 6 0.000000136 0.000001099 0.000000575 31 6 0.000000119 0.000000898 0.000000422 32 1 0.000000783 -0.000000914 0.000000345 33 1 0.000000755 0.000000274 0.000000707 34 1 -0.000000130 -0.000000106 -0.000000136 35 1 0.000000019 0.000000813 0.000000275 36 1 -0.000000095 0.000000027 -0.000000046 37 1 -0.000000021 -0.000000654 -0.000000214 38 1 -0.000000133 -0.000001273 -0.000000561 39 1 -0.000000548 -0.000001176 -0.000000877 40 1 -0.000000403 -0.000000555 -0.000000556 41 1 -0.000000208 0.000000205 -0.000000082 42 1 0.000000014 0.000001162 0.000000409 43 1 0.000000265 0.000001354 0.000000679 44 1 0.000000510 0.000000392 0.000000614 45 1 0.000000403 -0.000000012 0.000000304 46 1 -0.000000562 0.000000515 -0.000000305 47 1 -0.000000562 0.000000900 -0.000000179 48 1 -0.000000469 0.000000923 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000569 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 0.000000039 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.86D-11 DEPred=-1.48D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.38021091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53886 -0.00000 0.00000 -0.00002 -0.00002 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 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0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.630847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976218 6.694765 2 9 0 -1.996084 10.814595 2.800342 3 9 0 2.385674 9.362126 -0.037217 4 8 0 1.081143 8.426678 4.478197 5 7 0 1.112115 11.203152 5.091038 6 7 0 2.121022 10.930788 5.943348 7 7 0 2.693676 12.620086 4.554214 8 7 0 -0.489479 7.380934 6.490351 9 7 0 3.765181 4.212910 11.971175 10 6 0 3.042578 11.805244 5.581968 11 6 0 1.470622 12.207269 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365412 7.118363 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183918 7.277335 8.050173 18 6 0 -0.864559 7.032009 7.769080 19 6 0 2.980340 4.693056 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115290 6.360961 10.059321 22 6 0 0.815501 5.787403 10.908883 23 6 0 2.015230 5.282804 10.387686 24 6 0 2.268802 5.360806 9.012039 25 6 0 1.328254 5.933722 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298767 9.721228 0.664968 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869553 0.796805 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999154 11.859976 6.084397 33 1 0 0.817754 12.603236 3.506340 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733928 7.069899 8.956928 37 1 0 -1.029181 6.767794 10.479554 38 1 0 0.623819 5.734984 11.975144 39 1 0 3.197289 4.970217 8.609489 40 1 0 1.519199 5.987891 7.105241 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571152 11.482240 0.371397 44 1 0 -0.941235 11.084639 4.838253 45 1 0 -0.252089 10.109414 6.148105 46 1 0 -0.484093 6.498937 3.637844 47 1 0 -2.259491 6.516008 3.635504 48 1 0 -1.365081 7.426621 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440883 3.880614 5.595564 2.843474 0.000000 6 N 5.929238 5.180979 6.188530 3.081977 1.348521 7 N 7.626372 5.322566 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160636 10 C 7.209981 5.840115 6.162434 4.059587 2.080916 11 C 6.591077 4.015309 5.244004 3.806202 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333105 9.520158 4.973995 5.918814 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971782 9.161682 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695408 8.721526 10.825982 6.070221 7.045365 22 C 6.069392 9.946160 11.621582 6.956296 7.953969 23 C 6.759370 10.210736 11.200745 6.758589 7.995037 24 C 6.292598 9.301519 9.895113 5.600521 7.130581 25 C 4.977810 7.982465 8.958204 4.462490 6.107432 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996720 6.915252 6.805640 4.783535 3.123007 33 H 6.773494 3.408131 5.051729 4.296221 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037768 6.842582 37 H 4.419284 8.733945 11.357564 6.574318 7.300251 38 H 6.766167 10.809410 12.671113 7.978633 8.805125 39 H 7.118210 9.740332 9.732065 5.787294 7.454994 40 H 4.921870 7.361144 7.946757 3.611224 5.605504 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147554 2.310565 6.148625 3.359228 2.072243 45 H 3.493726 3.840093 6.765681 2.719871 2.043209 46 H 4.204660 4.648917 5.471699 2.621515 5.175838 47 H 3.462401 4.386882 6.570146 3.939622 5.954463 48 H 4.608774 3.468555 4.877589 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174303 11.262328 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949254 0.000000 11 C 2.201494 1.321381 5.661941 11.333822 2.085491 12 C 2.431346 3.599747 3.369474 10.035816 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924707 3.169296 10.357389 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026520 8.034777 2.305407 7.756078 7.342361 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241482 10.387349 6.482332 1.162447 9.101383 20 C 5.627285 7.864355 2.461130 5.389824 6.850475 21 C 6.544130 8.796200 3.730672 4.829841 7.723926 22 C 7.267415 9.518135 4.875011 3.508292 8.339682 23 C 7.187701 9.398158 5.085758 2.591224 8.166553 24 C 6.361085 8.529353 4.248287 3.509031 7.341315 25 C 5.528315 7.723606 2.867694 4.831147 6.642105 26 C 4.020022 4.364045 4.422004 11.336532 4.649148 27 C 4.392774 4.472591 5.178353 11.502845 4.771725 28 C 5.477265 5.047314 6.527624 12.816203 5.617907 29 C 6.168901 5.503012 7.202512 13.906873 6.291070 30 C 5.910149 5.410801 6.683837 13.779425 6.198069 31 C 4.904460 4.860920 5.358900 12.560477 5.426619 32 H 2.100158 2.150233 6.354088 9.653316 1.081882 33 H 3.230263 2.148814 6.155129 12.277553 3.145609 34 H 3.250703 5.033355 1.907762 8.156676 4.390495 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896279 8.924536 3.349373 7.712748 8.196455 37 H 6.916029 9.122425 4.071973 5.633674 8.120436 38 H 8.100652 10.332432 5.833656 3.490685 9.141727 39 H 6.617784 8.672910 4.888206 3.492413 7.477126 40 H 5.113161 7.202301 2.520604 5.645557 6.203438 41 H 4.183823 4.542643 4.921151 10.694479 4.576751 42 H 7.116283 6.228519 8.275873 14.908415 7.115924 43 H 6.706928 6.081069 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209526 3.748490 46 H 5.634117 6.957471 2.985756 9.629468 6.661375 47 H 6.633650 7.914395 3.468601 10.539656 7.738002 48 H 6.077375 6.932103 4.175958 11.318651 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206678 4.782651 4.811810 3.912256 4.669378 18 C 6.668398 4.379652 4.264190 3.667535 4.343077 19 C 10.372453 8.959369 8.919459 8.913839 9.256541 20 C 7.384573 5.359477 5.276393 4.929843 5.474044 21 C 8.377954 6.405272 6.523197 6.142311 6.763311 22 C 9.257162 7.483811 7.588854 7.339880 7.878809 23 C 9.254683 7.671061 7.620574 7.537463 7.927702 24 C 8.365479 6.824780 6.588370 6.593487 6.867884 25 C 7.388017 5.626403 5.333141 5.231902 5.558179 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393244 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125359 5.740522 5.871101 4.948550 5.668961 37 H 8.624002 6.561607 6.817065 6.309183 7.040487 38 H 10.097001 8.346861 8.551737 8.271209 8.857159 39 H 8.612320 7.280005 6.928638 7.069270 7.210605 40 H 6.834584 5.136163 4.614366 4.607186 4.787175 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852622 6.606899 11.480715 7.760638 32 H 6.766101 7.943252 7.057133 8.899264 7.152623 33 H 5.721522 7.617196 7.213855 11.286182 8.078241 34 H 2.424905 4.172535 3.157305 7.094211 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033439 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609859 43 H 6.514817 8.776122 8.661960 13.615658 9.866204 44 H 3.377438 5.133834 5.001943 9.873145 6.122239 45 H 2.553699 3.920523 3.531728 8.119373 4.475503 46 H 2.763882 4.792072 4.182826 8.565717 5.078430 47 H 2.689415 4.480472 4.393011 9.429882 5.578909 48 H 3.434330 5.703753 5.399355 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022837 7.913540 6.703400 27 C 8.694177 9.600961 9.353258 8.130382 7.046300 28 C 10.076945 10.983911 10.711870 9.467198 8.407668 29 C 10.839561 11.846176 11.700406 10.510416 9.369544 30 C 10.323216 11.429820 11.446943 10.351619 9.121682 31 C 8.969769 10.100249 10.178810 9.135866 7.874094 32 H 7.935227 8.383761 8.106382 7.335149 6.827060 33 H 9.098248 10.062465 10.118082 9.212548 8.154968 34 H 5.102219 5.996368 5.841027 4.723039 3.529149 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248925 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245271 9.037405 8.658445 7.383502 6.400739 42 H 11.916877 12.912454 12.737792 11.527237 10.408346 43 H 11.054543 12.213349 12.313456 11.264009 10.001440 44 H 7.089067 8.246173 8.555593 7.777345 6.541463 45 H 5.419154 6.518016 6.812558 6.091493 4.901695 46 H 6.433538 7.420459 7.299723 6.144570 4.914769 47 H 6.773999 7.930225 8.086160 7.123697 5.812321 48 H 7.826131 8.928375 8.927832 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421568 7.185119 7.198486 33 H 3.146051 3.667046 4.075627 4.067775 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024420 9.210167 37 H 8.335679 9.140623 10.510386 11.159356 10.518563 38 H 10.050186 10.625921 12.011069 12.843943 12.381480 39 H 8.135183 8.166957 9.449439 10.585149 10.568392 40 H 5.882135 6.108446 7.447382 8.458353 8.302515 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321361 3.651560 4.732837 5.438466 5.221469 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021866 4.968818 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850473 8.748180 8.540560 5.215073 5.204980 37 H 9.141740 8.398326 9.278430 5.632265 6.814798 38 H 11.035868 9.143813 10.905555 7.020999 8.938996 39 H 9.430089 7.381589 9.485109 5.010788 8.078682 40 H 7.114307 6.455515 7.563524 2.741027 5.624199 41 H 3.368866 5.263985 4.229902 3.170420 4.520191 42 H 3.389600 7.965427 4.834762 6.929700 6.060201 43 H 2.135722 7.988076 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242961 2.640672 3.062152 47 H 4.424729 8.586367 6.822057 3.872559 2.512546 48 H 3.062969 7.870794 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305605 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802588 10.084130 7.318129 5.417746 42 H 11.087428 12.242496 13.915518 11.560476 9.477007 43 H 9.722765 11.166673 13.133766 11.533024 9.224034 44 H 6.024564 7.104024 9.055574 8.290703 6.096704 45 H 4.825730 5.525554 7.338750 6.660928 4.586994 46 H 5.803482 6.868653 8.445215 6.372347 4.036977 47 H 5.371168 6.958310 8.858503 7.543636 5.157177 48 H 6.700471 8.105881 9.917541 8.081714 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403496 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129568 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696772722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000031 -0.000007 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1350 736. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000496 0.000000106 2 9 0.000000255 0.000001011 0.000000608 3 9 -0.000000266 0.000000580 0.000000023 4 8 -0.000000098 0.000000037 -0.000000111 5 7 0.000000360 0.000000089 0.000000214 6 7 0.000000873 -0.000000713 0.000000527 7 7 0.000000491 -0.000000494 0.000000640 8 7 -0.000000145 -0.000000015 -0.000000122 9 7 -0.000000395 -0.000001971 -0.000001002 10 6 0.000000742 -0.000000470 0.000000302 11 6 0.000001059 0.000000190 0.000000510 12 6 0.000000251 0.000000006 0.000000404 13 6 0.000000090 0.000000289 0.000000170 14 6 -0.000000126 0.000000596 0.000000125 15 6 -0.000000430 0.000000706 -0.000000132 16 6 -0.000000159 0.000000388 -0.000000106 17 6 -0.000000032 0.000000078 -0.000000074 18 6 -0.000000212 -0.000000234 -0.000000001 19 6 -0.000000507 -0.000001602 -0.000001013 20 6 -0.000000222 -0.000000540 -0.000000315 21 6 -0.000000113 -0.000000725 -0.000000419 22 6 -0.000000121 -0.000001109 -0.000000559 23 6 -0.000000331 -0.000001271 -0.000000673 24 6 -0.000000437 -0.000001098 -0.000000728 25 6 -0.000000342 -0.000000764 -0.000000515 26 6 0.000000041 0.000000575 0.000000276 27 6 -0.000000035 0.000000454 0.000000008 28 6 -0.000000092 0.000000664 0.000000159 29 6 0.000000006 0.000000996 0.000000391 30 6 0.000000204 0.000001100 0.000000439 31 6 0.000000153 0.000000922 0.000000432 32 1 0.000000736 -0.000000937 0.000000335 33 1 0.000000739 0.000000197 0.000000778 34 1 -0.000000138 -0.000000101 -0.000000132 35 1 -0.000000015 0.000000786 0.000000280 36 1 -0.000000008 0.000000024 -0.000000035 37 1 0.000000010 -0.000000587 -0.000000227 38 1 -0.000000103 -0.000001234 -0.000000540 39 1 -0.000000560 -0.000001225 -0.000000870 40 1 -0.000000453 -0.000000574 -0.000000583 41 1 -0.000000188 0.000000203 -0.000000093 42 1 0.000000014 0.000001153 0.000000430 43 1 0.000000259 0.000001347 0.000000702 44 1 0.000000508 0.000000409 0.000000526 45 1 0.000000396 0.000000005 0.000000413 46 1 -0.000000587 0.000000510 -0.000000315 47 1 -0.000000583 0.000000907 -0.000000168 48 1 -0.000000470 0.000000945 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000058 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 3.59D-11 DEPred=-1.63D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.56545397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.029985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976219 6.694762 2 9 0 -1.996083 10.814586 2.800342 3 9 0 2.385692 9.362147 -0.037208 4 8 0 1.081149 8.426675 4.478197 5 7 0 1.112102 11.203159 5.091037 6 7 0 2.121028 10.930790 5.943324 7 7 0 2.693631 12.620130 4.554220 8 7 0 -0.489476 7.380922 6.490346 9 7 0 3.765168 4.212888 11.971176 10 6 0 3.042563 11.805271 5.581949 11 6 0 1.470580 12.207300 4.271792 12 6 0 -0.110448 10.433795 5.115700 13 6 0 -0.055375 9.193662 4.183585 14 6 0 -1.352713 8.342366 4.378582 15 6 0 -1.365395 7.118351 3.455839 16 6 0 -1.475684 7.893877 5.808068 17 6 0 -2.183913 7.277340 8.050173 18 6 0 -0.864556 7.032006 7.769078 19 6 0 2.980329 4.693037 11.260706 20 6 0 0.123025 6.437687 8.679481 21 6 0 -0.115260 6.361025 10.059329 22 6 0 0.815528 5.787462 10.908892 23 6 0 2.015223 5.282791 10.387686 24 6 0 2.268766 5.360728 9.012031 25 6 0 1.328222 5.933649 8.171143 26 6 0 0.068234 9.646935 2.734249 27 6 0 1.184643 9.290393 1.977409 28 6 0 1.298781 9.721241 0.664975 29 6 0 0.334495 10.506844 0.054052 30 6 0 -0.784000 10.869555 0.796808 31 6 0 -0.896209 10.438665 2.108271 32 1 0 3.999147 11.860006 6.084363 33 1 0 0.817693 12.603273 3.506376 34 1 0 0.899810 7.981500 5.328986 35 1 0 -2.211587 8.976497 4.141963 36 1 0 -2.733921 7.069907 8.956930 37 1 0 -1.029123 6.767916 10.479566 38 1 0 0.623871 5.735095 11.975160 39 1 0 3.197227 4.970083 8.609474 40 1 0 1.519143 5.987769 7.105225 41 1 0 1.957986 8.676800 2.422375 42 1 0 0.457852 10.824874 -0.975031 43 1 0 -1.571146 11.482240 0.371400 44 1 0 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6.333097 9.520159 4.973993 5.918805 18 C 2.540691 6.346385 8.771076 4.069492 5.336440 19 C 8.183346 11.567878 12.239160 7.971786 9.161701 20 C 3.979761 7.629688 9.468516 4.746037 6.046894 21 C 4.695409 8.721502 10.825967 6.070201 7.045325 22 C 6.069393 9.946140 11.621570 6.956280 7.953940 23 C 6.759369 10.210735 11.200750 6.758591 7.995053 24 C 6.292594 9.301537 9.895138 5.600546 7.130643 25 C 4.977806 7.982484 8.958229 4.462519 6.107495 26 C 5.260602 2.372589 3.623905 2.357199 3.010971 27 C 6.418347 3.621795 2.346560 2.647766 3.654944 28 C 7.588036 4.075698 1.342902 4.032856 4.671290 29 C 7.834916 3.615025 2.350759 4.945468 5.144001 30 C 6.921811 2.342287 3.607604 4.795735 4.706049 31 C 5.601520 1.352775 4.066060 3.684372 3.676229 32 H 7.996725 6.915235 6.805598 4.783539 3.123007 33 H 6.773462 3.408111 5.051782 4.296257 2.134982 34 H 4.098490 4.775627 5.736730 0.977193 3.237402 35 H 2.843253 2.285817 6.224883 3.355214 4.111651 36 H 2.447843 7.243659 10.599967 6.037766 6.842572 37 H 4.419288 8.733901 11.357532 6.574280 7.300169 38 H 6.766170 10.809379 12.671090 7.978607 8.805069 39 H 7.118205 9.740364 9.732108 5.787336 7.455091 40 H 4.921862 7.361181 7.946803 3.611284 5.605615 41 H 6.555468 4.510836 2.588857 2.248957 3.770910 42 H 8.868623 4.502815 2.595313 5.989788 6.112964 43 H 7.363307 2.554621 4.507585 5.765148 5.436238 44 H 4.147526 2.310567 6.148629 3.359228 2.072242 45 H 3.493715 3.840100 6.765678 2.719869 2.043211 46 H 4.204667 4.648922 5.471710 2.621513 5.175843 47 H 3.462416 4.386883 6.570152 3.939621 5.954464 48 H 4.608782 3.468561 4.877591 3.357375 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440217 6.428845 0.000000 9 N 9.174335 11.262378 7.627446 0.000000 10 C 1.320809 1.357195 5.733703 9.949305 0.000000 11 C 2.201495 1.321381 5.661954 11.333856 2.085490 12 C 2.431348 3.599747 3.369473 10.035818 3.469844 13 C 3.294089 4.408524 2.965740 10.002562 4.286390 14 C 4.606000 5.890927 2.475702 10.044540 5.723483 15 C 5.733884 6.924717 3.169293 10.357383 6.776257 16 C 4.709297 6.425947 1.304314 8.888201 5.980359 17 C 6.026527 8.034770 2.305408 7.756075 7.342366 18 C 5.239047 7.363636 1.377528 6.858528 6.544706 19 C 8.241512 10.387395 6.482331 1.162447 9.101430 20 C 5.627304 7.864375 2.461130 5.389823 6.850501 21 C 6.544100 8.796164 3.730666 4.829842 7.723898 22 C 7.267394 9.518113 4.875007 3.508292 8.339666 23 C 7.187729 9.398197 5.085757 2.591224 8.166595 24 C 6.361162 8.529450 4.248291 3.509031 7.341414 25 C 5.528394 7.723698 2.867700 4.831146 6.642201 26 C 4.020002 4.364045 4.422004 11.336535 4.649133 27 C 4.392745 4.472599 5.178355 11.502850 4.771707 28 C 5.477232 5.047314 6.527626 12.816209 5.617881 29 C 6.168870 5.503000 7.202514 13.906878 6.291040 30 C 5.910124 5.410783 6.683837 13.779429 6.198042 31 C 4.904441 4.860906 5.358900 12.560479 5.426599 32 H 2.100158 2.150233 6.354113 9.653380 1.081882 33 H 3.230263 2.148814 6.155137 12.277582 3.145609 34 H 3.250707 5.033383 1.907765 8.156679 4.390513 35 H 5.082884 6.124310 3.320606 10.941213 6.138535 36 H 6.896286 8.924525 3.349372 7.712742 8.196459 37 H 6.915957 9.122337 4.071961 5.633675 8.120359 38 H 8.100604 10.332375 5.833650 3.490685 9.141677 39 H 6.617899 8.673057 4.888213 3.492412 7.477274 40 H 5.113290 7.202448 2.520615 5.645557 6.203588 41 H 4.183794 4.542663 4.921154 10.694486 4.576739 42 H 7.116250 6.228505 8.275874 14.908420 7.115891 43 H 6.706906 6.081044 7.445288 14.692670 6.967100 44 H 3.259195 3.956109 4.080547 10.965834 4.116205 45 H 2.519579 4.185867 2.760087 9.209522 3.748495 46 H 5.634112 6.957492 2.985751 9.629458 6.661382 47 H 6.633650 7.914403 3.468599 10.539650 7.738006 48 H 6.077362 6.932109 4.175955 11.318643 6.976898 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379102 1.552353 0.000000 14 C 4.787495 2.541779 1.563911 0.000000 15 C 5.882681 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965539 2.519060 1.503228 2.479231 17 C 7.206663 4.782635 4.811805 3.912257 4.669385 18 C 6.668398 4.379642 4.264187 3.667534 4.343079 19 C 10.372483 8.959370 8.919460 8.913838 9.256535 20 C 7.384583 5.359471 5.276391 4.929842 5.474043 21 C 8.377912 6.405228 6.523173 6.142304 6.763318 22 C 9.257132 7.483776 7.588835 7.339874 7.878813 23 C 9.254708 7.671059 7.620574 7.537462 7.927696 24 C 8.365555 6.824812 6.588392 6.593491 6.867870 25 C 7.388092 5.626439 5.333165 5.231907 5.558165 26 C 3.299406 2.514435 1.523585 2.534723 2.994949 27 C 3.722136 3.582388 2.532631 3.619747 3.661450 28 C 4.383963 4.722564 3.806927 4.766822 4.654223 29 C 4.687384 5.081692 4.350804 5.121835 5.093492 30 C 4.352953 4.392765 3.848346 4.420319 4.634651 31 C 3.662046 3.108387 2.562023 3.123648 3.613939 32 H 3.130444 4.456586 5.211669 6.627661 7.626975 33 H 1.081165 2.856222 3.584174 4.860734 5.903626 34 H 4.393270 2.660801 1.921889 2.471306 3.063473 35 H 4.900336 2.736177 2.167520 1.093514 2.153952 36 H 8.125340 5.740505 5.871095 4.948551 5.668969 37 H 8.623913 6.561531 6.817023 6.309169 7.040499 38 H 10.096942 8.346808 8.551708 8.271200 8.857168 39 H 8.612439 7.280063 6.928675 7.069279 7.210585 40 H 6.834710 5.136236 4.614416 4.607197 4.787149 41 H 4.015263 3.823538 2.724450 3.859964 3.813355 42 H 5.519590 6.129675 5.434664 6.172695 6.057652 43 H 4.999087 5.073584 4.697649 5.095491 5.347861 44 H 2.719964 1.091225 2.188400 2.810796 4.221646 45 H 3.299896 1.091403 2.176379 2.732220 4.175424 46 H 6.066967 4.219815 2.782663 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862724 4.236945 2.827070 2.173484 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735160 6.607234 5.696085 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719493 3.025834 2.501382 3.715933 1.402368 22 C 5.975370 4.403255 3.772267 2.451103 2.423349 23 C 6.322745 5.203358 4.267316 1.428777 2.798600 24 C 5.541041 4.942158 3.762421 2.451260 2.423765 25 C 4.157946 3.762344 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282115 6.756335 27 C 4.868424 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523083 7.898120 11.848205 8.740506 29 C 6.573663 8.983876 8.545985 12.899221 9.539433 30 C 5.869055 8.214321 7.959009 12.720563 9.088492 31 C 4.527718 6.852616 6.606895 11.480717 7.760636 32 H 6.766114 7.943266 7.057157 8.899324 7.152657 33 H 5.721518 7.617171 7.213848 11.286207 8.078244 34 H 2.424906 4.172534 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603753 2.939187 37 H 4.825982 2.737700 2.728290 4.581595 2.162591 38 H 6.863054 5.066330 4.646345 2.673804 3.406755 39 H 6.183248 5.881575 4.632049 2.674478 3.407269 40 H 3.779531 4.033428 2.685732 4.591234 2.151710 41 H 4.885281 7.126424 6.265726 9.748418 6.894352 42 H 7.638045 10.050782 9.622581 13.916738 10.609860 43 H 6.514815 8.776116 8.661957 13.615660 9.866202 44 H 3.377424 5.133808 5.001925 9.873140 6.122225 45 H 2.553698 3.920508 3.531717 8.119369 4.475493 46 H 2.763881 4.792078 4.182825 8.565709 5.078427 47 H 2.689417 4.480485 4.393016 9.429877 5.578911 48 H 3.434331 5.703760 5.399355 10.233992 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030422 9.070764 9.022839 7.913562 6.703423 27 C 8.694158 9.600946 9.353262 8.130406 7.046325 28 C 10.076927 10.983896 10.711873 9.467222 8.407692 29 C 10.839542 11.846160 11.700409 10.510438 9.369567 30 C 10.323195 11.429803 11.446944 10.351640 9.121703 31 C 8.969747 10.100230 10.178811 9.135886 7.874115 32 H 7.935206 8.383752 8.106436 7.335263 6.827167 33 H 9.098201 10.062431 10.118101 9.212617 8.155034 34 H 5.102201 5.996353 5.841029 4.723061 3.529177 35 H 6.800772 8.069986 8.397525 7.540882 6.166316 36 H 2.928341 4.248930 5.272116 5.286890 4.290635 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245255 9.037391 8.658449 7.383527 6.400767 42 H 11.916858 12.912439 12.737795 11.527259 10.408368 43 H 11.054520 12.213330 12.313456 11.264029 10.001460 44 H 7.089017 8.246132 8.555586 7.777370 6.541491 45 H 5.419104 6.517975 6.812551 6.091521 4.901728 46 H 6.433545 7.420463 7.299715 6.144552 4.914749 47 H 6.774019 7.930240 8.086157 7.123675 5.812298 48 H 7.826135 8.928376 8.927826 7.816185 6.534723 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386051 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618988 5.602805 6.421531 7.185080 7.198453 33 H 3.146078 3.667093 4.075673 4.067805 3.593460 34 H 3.193408 3.609350 4.993884 5.875532 5.631760 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294854 8.306589 9.594205 10.024417 9.210163 37 H 8.335639 9.140587 10.510350 11.159318 10.518523 38 H 10.050158 10.625895 12.011043 12.843915 12.381451 39 H 8.135221 8.166999 9.449480 10.585188 10.568429 40 H 5.882182 6.108495 7.447428 8.458396 8.302555 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928778 4.984979 4.050226 45 H 3.459902 4.486614 5.711445 6.135110 5.431132 46 H 3.321368 3.651569 4.732847 5.438476 5.221478 47 H 4.004155 4.723185 5.635492 5.956701 5.402652 48 H 2.662885 3.187416 3.923986 4.232601 3.845223 31 32 33 34 35 31 C 0.000000 32 H 6.464830 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021882 4.968846 0.000000 35 H 2.829144 7.117637 4.768020 3.475605 0.000000 36 H 7.850467 8.748194 8.540529 5.215072 5.204980 37 H 9.141698 8.398255 9.278335 5.632232 6.814782 38 H 11.035838 9.143770 10.905491 7.020976 8.938986 39 H 9.430125 7.381755 9.485219 5.010824 8.078692 40 H 7.114348 6.455676 7.563639 2.741087 5.624211 41 H 3.368866 5.263962 4.229955 3.170421 4.520192 42 H 3.389600 7.965383 4.834791 6.929700 6.060200 43 H 2.135722 7.988043 4.097724 6.552745 4.572314 44 H 2.805733 5.153783 2.678449 3.641381 2.557887 45 H 4.104096 4.598005 3.787159 2.554561 3.024524 46 H 4.246290 7.404452 6.242990 2.640667 3.062152 47 H 4.424731 8.586371 6.822067 3.872557 2.512544 48 H 3.062975 7.870784 5.724494 3.738018 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305635 0.000000 38 H 4.708099 2.456809 0.000000 39 H 6.301468 4.958980 4.305259 0.000000 40 H 4.763232 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802555 10.084106 7.318173 5.417799 42 H 11.087427 12.242459 13.915490 11.560514 9.477049 43 H 9.722759 11.166631 13.133736 11.533058 9.224071 44 H 6.024536 7.103941 9.055514 8.290753 6.096764 45 H 4.825713 5.525471 7.338690 6.660980 4.587065 46 H 5.803489 6.868666 8.445225 6.372320 4.036941 47 H 5.371182 6.958344 8.858528 7.543601 5.157131 48 H 6.700479 8.105889 9.917546 8.081696 5.697172 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984925 4.528546 0.000000 45 H 4.562658 7.194098 6.082350 1.772484 0.000000 46 H 3.490582 6.393721 6.056797 4.762205 4.403495 47 H 4.891596 6.870752 5.982616 4.904766 4.822388 48 H 3.550469 5.129574 4.542708 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693298957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000038 0.000010 -0.000017 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000000466 0.000000227 2 9 0.000000358 0.000000977 0.000000587 3 9 -0.000000208 0.000000549 -0.000000014 4 8 -0.000000059 0.000000013 -0.000000039 5 7 0.000000616 -0.000000329 0.000000616 6 7 0.000000312 -0.000000246 0.000000207 7 7 0.000001150 -0.000000293 0.000000566 8 7 -0.000000041 -0.000000041 -0.000000203 9 7 -0.000000460 -0.000001953 -0.000001068 10 6 0.000000703 -0.000000664 0.000000379 11 6 0.000000490 -0.000000168 0.000000664 12 6 0.000000529 0.000000292 0.000000331 13 6 0.000000013 0.000000359 0.000000165 14 6 -0.000000102 0.000000492 0.000000069 15 6 -0.000000505 0.000000788 -0.000000127 16 6 -0.000000312 0.000000328 0.000000153 17 6 -0.000000151 0.000000086 -0.000000045 18 6 -0.000000153 -0.000000087 -0.000000316 19 6 -0.000000461 -0.000001562 -0.000000955 20 6 -0.000000188 -0.000000541 -0.000000479 21 6 -0.000000142 -0.000000783 -0.000000227 22 6 -0.000000173 -0.000001141 -0.000000539 23 6 -0.000000235 -0.000001341 -0.000000704 24 6 -0.000000407 -0.000001068 -0.000000612 25 6 -0.000000334 -0.000000675 -0.000000616 26 6 0.000000035 0.000000533 0.000000166 27 6 -0.000000133 0.000000444 0.000000135 28 6 -0.000000119 0.000000704 0.000000089 29 6 0.000000052 0.000000976 0.000000360 30 6 0.000000122 0.000001096 0.000000607 31 6 0.000000126 0.000000884 0.000000429 32 1 0.000000795 -0.000000910 0.000000347 33 1 0.000000721 0.000000315 0.000000645 34 1 -0.000000132 -0.000000110 -0.000000138 35 1 0.000000028 0.000000816 0.000000270 36 1 -0.000000110 0.000000031 -0.000000045 37 1 -0.000000026 -0.000000668 -0.000000219 38 1 -0.000000147 -0.000001280 -0.000000552 39 1 -0.000000535 -0.000001168 -0.000000889 40 1 -0.000000402 -0.000000548 -0.000000535 41 1 -0.000000212 0.000000206 -0.000000079 42 1 0.000000014 0.000001164 0.000000401 43 1 0.000000264 0.000001356 0.000000674 44 1 0.000000516 0.000000384 0.000000635 45 1 0.000000414 -0.000000010 0.000000255 46 1 -0.000000560 0.000000517 -0.000000304 47 1 -0.000000559 0.000000895 -0.000000183 48 1 -0.000000469 0.000000916 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000061 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.55D-11 DEPred=-3.03D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.11296991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151402D-03 Quartic linear search produced a step of -0.26449. Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 -0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 -0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 0.00000 -0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 -0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 -0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05042 0.00000 -0.00000 0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 -0.00000 0.00000 2.64940 R38 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 -0.00000 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D101 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 -0.00000 0.00000 0.00000 -0.01192 D106 3.12674 0.00000 -0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 -0.00000 0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.442854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976206 6.694759 2 9 0 -1.996081 10.814592 2.800344 3 9 0 2.385685 9.362139 -0.037210 4 8 0 1.081146 8.426674 4.478197 5 7 0 1.112108 11.203156 5.091038 6 7 0 2.121030 10.930786 5.943328 7 7 0 2.693646 12.620116 4.554217 8 7 0 -0.489477 7.380928 6.490348 9 7 0 3.765174 4.212904 11.971178 10 6 0 3.042572 11.805259 5.581951 11 6 0 1.470593 12.207292 4.271789 12 6 0 -0.110445 10.433797 5.115700 13 6 0 -0.055376 9.193664 4.183586 14 6 0 -1.352717 8.342370 4.378584 15 6 0 -1.365402 7.118357 3.455839 16 6 0 -1.475688 7.893879 5.808069 17 6 0 -2.183919 7.277325 8.050168 18 6 0 -0.864559 7.032003 7.769077 19 6 0 2.980334 4.693050 11.260708 20 6 0 0.123024 6.437687 8.679481 21 6 0 -0.115268 6.361009 10.059326 22 6 0 0.815521 5.787451 10.908889 23 6 0 2.015226 5.282800 10.387687 24 6 0 2.268777 5.360752 9.012034 25 6 0 1.328230 5.933668 8.171146 26 6 0 0.068232 9.646936 2.734249 27 6 0 1.184639 9.290390 1.977408 28 6 0 1.298776 9.721237 0.664974 29 6 0 0.334492 10.506842 0.054052 30 6 0 -0.784001 10.869557 0.796809 31 6 0 -0.896210 10.438668 2.108272 32 1 0 3.999155 11.859991 6.084367 33 1 0 0.817709 12.603266 3.506371 34 1 0 0.899807 7.981501 5.328988 35 1 0 -2.211588 8.976504 4.141967 36 1 0 -2.733928 7.069884 8.956922 37 1 0 -1.029139 6.767885 10.479561 38 1 0 0.623857 5.735071 11.975156 39 1 0 3.197245 4.970123 8.609479 40 1 0 1.519157 5.987800 7.105229 41 1 0 1.957981 8.676795 2.422374 42 1 0 0.457848 10.824871 -0.975032 43 1 0 -1.571146 11.482244 0.371402 44 1 0 -0.941241 11.084626 4.838263 45 1 0 -0.252082 10.109404 6.148110 46 1 0 -0.484084 6.498931 3.637843 47 1 0 -2.259482 6.516001 3.635494 48 1 0 -1.365066 7.426617 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915342 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880605 5.595558 2.843481 0.000000 6 N 5.929252 5.180970 6.188500 3.081971 1.348521 7 N 7.626373 5.322549 5.638303 4.493428 2.190254 8 N 2.553723 5.260801 7.402755 2.758477 4.374079 9 N 9.342940 12.683790 13.138455 9.005811 10.160645 10 C 7.209991 5.840100 6.162411 4.059593 2.080916 11 C 6.591072 4.015294 5.244022 3.806224 1.344607 12 C 4.083916 3.010232 5.825084 2.419679 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712597 3.806518 5.595231 2.956773 5.049506 16 C 1.734743 4.224663 7.157742 2.930841 4.261705 17 C 1.713113 6.333103 9.520159 4.973995 5.918817 18 C 2.540691 6.346387 8.771074 4.069492 5.336443 19 C 8.183346 11.567875 12.239157 7.971782 9.161690 20 C 3.979761 7.629688 9.468514 4.746035 6.046892 21 C 4.695409 8.721506 10.825969 6.070204 7.045333 22 C 6.069393 9.946143 11.621571 6.956282 7.953944 23 C 6.759369 10.210733 11.200747 6.758588 7.995044 24 C 6.292595 9.301531 9.895130 5.600537 7.130622 25 C 4.977807 7.982479 8.958221 4.462510 6.107477 26 C 5.260606 2.372589 3.623905 2.357199 3.010972 27 C 6.418349 3.621795 2.346560 2.647766 3.654945 28 C 7.588037 4.075698 1.342902 4.032856 4.671292 29 C 7.834919 3.615025 2.350759 4.945468 5.144004 30 C 6.921815 2.342287 3.607605 4.795735 4.706051 31 C 5.601525 1.352775 4.066060 3.684372 3.676231 32 H 7.996736 6.915238 6.805605 4.783537 3.123007 33 H 6.773480 3.408114 5.051773 4.296250 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237398 35 H 2.843256 2.285818 6.224882 3.355214 4.111651 36 H 2.447842 7.243667 10.599967 6.037769 6.842587 37 H 4.419287 8.733910 11.357538 6.574287 7.300188 38 H 6.766169 10.809384 12.671094 7.978611 8.805079 39 H 7.118206 9.740355 9.732095 5.787323 7.455061 40 H 4.921864 7.361172 7.946790 3.611268 5.605586 41 H 6.555468 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112967 43 H 7.363312 2.554621 4.507585 5.765148 5.436240 44 H 4.147544 2.310566 6.148629 3.359228 2.072242 45 H 3.493731 3.840098 6.765679 2.719869 2.043210 46 H 4.204659 4.648921 5.471705 2.621513 5.175841 47 H 3.462404 4.386882 6.570147 3.939621 5.954464 48 H 4.608776 3.468559 4.877587 3.357376 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428839 0.000000 9 N 9.174318 11.262357 7.627446 0.000000 10 C 1.320809 1.357195 5.733695 9.949283 0.000000 11 C 2.201495 1.321381 5.661949 11.333840 2.085490 12 C 2.431347 3.599747 3.369470 10.035812 3.469843 13 C 3.294090 4.408522 2.965738 10.002558 4.286389 14 C 4.606000 5.890925 2.475702 10.044540 5.723482 15 C 5.733884 6.924714 3.169296 10.357388 6.776255 16 C 4.709297 6.425947 1.304314 8.888202 5.980359 17 C 6.026536 8.034782 2.305408 7.756075 7.342376 18 C 5.239047 7.363637 1.377528 6.858528 6.544705 19 C 8.241497 10.387376 6.482331 1.162447 9.101410 20 C 5.627299 7.864370 2.461130 5.389823 6.850495 21 C 6.544106 8.796172 3.730667 4.829841 7.723904 22 C 7.267396 9.518116 4.875007 3.508292 8.339667 23 C 7.187716 9.398182 5.085758 2.591224 8.166579 24 C 6.361137 8.529421 4.248291 3.509031 7.341383 25 C 5.528371 7.723673 2.867700 4.831146 6.642174 26 C 4.020005 4.364044 4.422003 11.336531 4.649135 27 C 4.392750 4.472597 5.178353 11.502846 4.771709 28 C 5.477238 5.047314 6.527624 12.816205 5.617885 29 C 6.168876 5.503002 7.202512 13.906874 6.291045 30 C 5.910128 5.410785 6.683836 13.779425 6.198046 31 C 4.904444 4.860908 5.358898 12.560476 5.426602 32 H 2.100158 2.150233 6.354105 9.653354 1.081882 33 H 3.230263 2.148814 6.155133 12.277568 3.145609 34 H 3.250704 5.033376 1.907762 8.156675 4.390507 35 H 5.082884 6.124311 3.320606 10.941212 6.138535 36 H 6.896299 8.924542 3.349373 7.712743 8.196472 37 H 6.915976 9.122359 4.071962 5.633675 8.120379 38 H 8.100613 10.332386 5.833651 3.490685 9.141687 39 H 6.617863 8.673013 4.888213 3.492412 7.477228 40 H 5.113255 7.202409 2.520615 5.645557 6.203547 41 H 4.183799 4.542658 4.921152 10.694481 4.576740 42 H 7.116256 6.228507 8.275872 14.908416 7.115896 43 H 6.706910 6.081048 7.445287 14.692666 6.967105 44 H 3.259194 3.956111 4.080546 10.965829 4.116206 45 H 2.519577 4.185867 2.760084 9.209516 3.748494 46 H 5.634112 6.957486 2.985754 9.629465 6.661379 47 H 6.633650 7.914401 3.468603 10.539657 7.738004 48 H 6.077363 6.932106 4.175957 11.318648 6.976897 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379100 1.552353 0.000000 14 C 4.787494 2.541780 1.563910 0.000000 15 C 5.882678 3.914358 2.559821 1.532915 0.000000 16 C 5.444837 2.965543 2.519061 1.503228 2.479230 17 C 7.206675 4.782647 4.811809 3.912257 4.669379 18 C 6.668401 4.379646 4.264188 3.667534 4.343078 19 C 10.372469 8.959364 8.919457 8.913838 9.256539 20 C 7.384580 5.359471 5.276391 4.929842 5.474044 21 C 8.377921 6.405237 6.523177 6.142305 6.763317 22 C 9.257136 7.483782 7.588837 7.339875 7.878813 23 C 9.254697 7.671056 7.620572 7.537462 7.927701 24 C 8.365532 6.824801 6.588384 6.593491 6.867877 25 C 7.388071 5.626428 5.333158 5.231907 5.558171 26 C 3.299404 2.514435 1.523585 2.534723 2.994947 27 C 3.722133 3.582388 2.532631 3.619746 3.661447 28 C 4.383960 4.722564 3.806927 4.766821 4.654219 29 C 4.687384 5.081692 4.350804 5.121834 5.093489 30 C 4.352955 4.392765 3.848346 4.420318 4.634649 31 C 3.662047 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211669 6.627660 7.626974 33 H 1.081165 2.856222 3.584171 4.860734 5.903622 34 H 4.393264 2.660800 1.921889 2.471306 3.063475 35 H 4.900337 2.736177 2.167519 1.093514 2.153953 36 H 8.125357 5.740519 5.871100 4.948550 5.668962 37 H 8.623934 6.561548 6.817031 6.309171 7.040496 38 H 10.096953 8.346817 8.551712 8.271201 8.857167 39 H 8.612404 7.280044 6.928663 7.069278 7.210595 40 H 6.834677 5.136216 4.614403 4.607196 4.787159 41 H 4.015257 3.823539 2.724450 3.859962 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999089 5.073584 4.697649 5.095490 5.347859 44 H 2.719966 1.091225 2.188401 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732220 4.175424 46 H 6.066962 4.219815 2.782662 2.168291 1.092490 47 H 6.834407 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715933 1.402368 22 C 5.975370 4.403255 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157946 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749562 10.282111 6.756334 27 C 4.868423 7.230355 6.545453 10.513787 7.360891 28 C 6.122770 8.523084 7.898119 11.848201 8.740504 29 C 6.573662 8.983877 8.545984 12.899217 9.539432 30 C 5.869055 8.214324 7.959009 12.720559 9.088491 31 C 4.527719 6.852620 6.606896 11.480714 7.760635 32 H 6.766113 7.943274 7.057155 8.899300 7.152649 33 H 5.721521 7.617185 7.213852 11.286195 8.078243 34 H 2.424906 4.172535 3.157304 7.094210 3.769954 35 H 2.118849 4.261691 4.330300 9.796964 5.699565 36 H 3.489615 1.080623 2.215164 6.603754 2.939188 37 H 4.825983 2.737699 2.728290 4.581595 2.162591 38 H 6.863054 5.066329 4.646345 2.673804 3.406755 39 H 6.183248 5.881576 4.632049 2.674478 3.407269 40 H 3.779532 4.033430 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622580 13.916734 10.609858 43 H 6.514816 8.776120 8.661958 13.615657 9.866202 44 H 3.377429 5.133822 5.001931 9.873135 6.122226 45 H 2.553701 3.920522 3.531722 8.119364 4.475494 46 H 2.763880 4.792071 4.182824 8.565714 5.078428 47 H 2.689417 4.480477 4.393015 9.429884 5.578913 48 H 3.434330 5.703755 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030426 9.070766 9.022836 7.913555 6.703416 27 C 8.694161 9.600948 9.353259 8.130398 7.046317 28 C 10.076930 10.983898 10.711871 9.467214 8.407684 29 C 10.839545 11.846162 11.700406 10.510430 9.369560 30 C 10.323198 11.429805 11.446941 10.351633 9.121697 31 C 8.969751 10.100233 10.178808 9.135879 7.874109 32 H 7.935211 8.383751 8.106416 7.335227 6.827136 33 H 9.098211 10.062436 10.118092 9.212596 8.155016 34 H 5.102203 5.996354 5.841026 4.723054 3.529168 35 H 6.800773 8.069987 8.397525 7.540881 6.166315 36 H 2.928341 4.248929 5.272118 5.286892 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245257 9.037393 8.658446 7.383519 6.400758 42 H 11.916861 12.912440 12.737792 11.527252 10.408362 43 H 11.054524 12.213333 12.313454 11.264022 10.001454 44 H 7.089026 8.246138 8.555583 7.777360 6.541482 45 H 5.419114 6.517981 6.812548 6.091510 4.901717 46 H 6.433544 7.420464 7.299720 6.144560 4.914757 47 H 6.774016 7.930240 8.086162 7.123686 5.812308 48 H 7.826135 8.928377 8.927830 7.816191 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618991 5.602809 6.421537 7.185087 7.198459 33 H 3.146073 3.667084 4.075665 4.067800 3.593458 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996675 5.053267 4.100211 36 H 7.294858 8.306590 9.594206 10.024420 9.210167 37 H 8.335647 9.140594 10.510357 11.159325 10.518531 38 H 10.050162 10.625900 12.011047 12.843920 12.381456 39 H 8.135209 8.166986 9.449468 10.585176 10.568418 40 H 5.882170 6.108482 7.447416 8.458385 8.302545 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740961 3.990381 4.928778 4.984978 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004153 4.723182 5.635488 5.956697 5.402649 48 H 2.662882 3.187413 3.923982 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464834 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021876 4.968840 0.000000 35 H 2.829144 7.117636 4.768022 3.475605 0.000000 36 H 7.850472 8.748206 8.540548 5.215073 5.204982 37 H 9.141706 8.398275 9.278357 5.632238 6.814784 38 H 11.035843 9.143778 10.905503 7.020980 8.938988 39 H 9.430114 7.381703 9.485187 5.010813 8.078690 40 H 7.114337 6.455631 7.563610 2.741072 5.624210 41 H 3.368866 5.263965 4.229945 3.170421 4.520191 42 H 3.389600 7.965390 4.834786 6.929700 6.060200 43 H 2.135722 7.988048 4.097725 6.552745 4.572314 44 H 2.805733 5.153783 2.678453 3.641381 2.557888 45 H 4.104096 4.598003 3.787160 2.554561 3.024523 46 H 4.246288 7.404450 6.242984 2.640670 3.062152 47 H 4.424729 8.586369 6.822064 3.872559 2.512544 48 H 3.062972 7.870783 5.724489 3.738021 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305632 0.000000 38 H 4.708098 2.456808 0.000000 39 H 6.301471 4.958980 4.305259 0.000000 40 H 4.763236 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802561 10.084110 7.318160 5.417784 42 H 11.087429 12.242466 13.915495 11.560503 9.477038 43 H 9.722764 11.166639 13.133741 11.533048 9.224062 44 H 6.024553 7.103959 9.055524 8.290736 6.096748 45 H 4.825730 5.525490 7.338701 6.660962 4.587046 46 H 5.803480 6.868662 8.445224 6.372331 4.036953 47 H 5.371172 6.958336 8.858525 7.543616 5.157148 48 H 6.700473 8.105886 9.917546 8.081704 5.697180 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984925 4.528546 0.000000 45 H 4.562659 7.194098 6.082349 1.772483 0.000000 46 H 3.490578 6.393716 6.056794 4.762205 4.403496 47 H 4.891592 6.870748 5.982614 4.904768 4.822389 48 H 3.550466 5.129569 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694148857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000489 0.000000102 2 9 0.000000301 0.000000992 0.000000590 3 9 -0.000000233 0.000000569 -0.000000003 4 8 -0.000000088 0.000000021 -0.000000064 5 7 0.000000641 0.000000070 0.000000398 6 7 0.000000544 -0.000000472 0.000000348 7 7 0.000000722 -0.000000286 0.000000470 8 7 -0.000000237 -0.000000069 -0.000000108 9 7 -0.000000452 -0.000001945 -0.000001055 10 6 0.000000726 -0.000000729 0.000000520 11 6 0.000000673 -0.000000117 0.000000544 12 6 0.000000388 0.000000112 0.000000365 13 6 0.000000034 0.000000356 0.000000113 14 6 -0.000000100 0.000000576 0.000000109 15 6 -0.000000462 0.000000718 -0.000000136 16 6 -0.000000109 0.000000323 -0.000000008 17 6 0.000000014 0.000000116 -0.000000000 18 6 -0.000000099 -0.000000212 -0.000000168 19 6 -0.000000313 -0.000001695 -0.000000827 20 6 -0.000000227 -0.000000518 -0.000000379 21 6 -0.000000137 -0.000000811 -0.000000429 22 6 -0.000000253 -0.000001054 -0.000000531 23 6 -0.000000357 -0.000001258 -0.000000765 24 6 -0.000000438 -0.000001072 -0.000000803 25 6 -0.000000369 -0.000000632 -0.000000507 26 6 0.000000044 0.000000551 0.000000220 27 6 -0.000000120 0.000000458 0.000000090 28 6 -0.000000090 0.000000654 0.000000167 29 6 0.000000023 0.000001001 0.000000352 30 6 0.000000147 0.000001104 0.000000516 31 6 0.000000175 0.000000882 0.000000477 32 1 0.000000804 -0.000000900 0.000000345 33 1 0.000000780 0.000000249 0.000000753 34 1 -0.000000121 -0.000000084 -0.000000159 35 1 0.000000007 0.000000812 0.000000288 36 1 -0.000000060 0.000000043 -0.000000017 37 1 -0.000000008 -0.000000633 -0.000000214 38 1 -0.000000112 -0.000001266 -0.000000521 39 1 -0.000000526 -0.000001210 -0.000000871 40 1 -0.000000425 -0.000000576 -0.000000554 41 1 -0.000000196 0.000000212 -0.000000101 42 1 0.000000015 0.000001159 0.000000412 43 1 0.000000259 0.000001352 0.000000684 44 1 0.000000534 0.000000416 0.000000582 45 1 0.000000387 -0.000000046 0.000000331 46 1 -0.000000587 0.000000521 -0.000000321 47 1 -0.000000577 0.000000898 -0.000000165 48 1 -0.000000476 0.000000931 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000024 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.73D-11 DEPred=-1.44D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.14440843D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 -0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 -0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11291 -0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 0.00000 0.00000 -0.00000 -0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 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-3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.616541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976222 6.694765 2 9 0 -1.996083 10.814590 2.800341 3 9 0 2.385683 9.362135 -0.037213 4 8 0 1.081146 8.426678 4.478197 5 7 0 1.112108 11.203157 5.091037 6 7 0 2.121023 10.930791 5.943338 7 7 0 2.693654 12.620108 4.554217 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765174 4.212895 11.971174 10 6 0 3.042570 11.805259 5.581960 11 6 0 1.470602 12.207284 4.271782 12 6 0 -0.110447 10.433801 5.115697 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893884 5.808071 17 6 0 -2.183915 7.277340 8.050174 18 6 0 -0.864557 7.032009 7.769080 19 6 0 2.980334 4.693044 11.260705 20 6 0 0.123025 6.437690 8.679482 21 6 0 -0.115276 6.360989 10.059325 22 6 0 0.815513 5.787428 10.908886 23 6 0 2.015227 5.282796 10.387685 24 6 0 2.268786 5.360769 9.012035 25 6 0 1.328240 5.933689 8.171148 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721233 0.664971 29 6 0 0.334489 10.506836 0.054048 30 6 0 -0.784005 10.869552 0.796805 31 6 0 -0.896212 10.438665 2.108269 32 1 0 3.999149 11.859993 6.084384 33 1 0 0.817726 12.603253 3.506355 34 1 0 0.899807 7.981505 5.328988 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733923 7.069908 8.956931 37 1 0 -1.029155 6.767848 10.479559 38 1 0 0.623842 5.735031 11.975151 39 1 0 3.197261 4.970155 8.609481 40 1 0 1.519174 5.987837 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457844 10.824863 -0.975036 43 1 0 -1.571150 11.482238 0.371397 44 1 0 -0.941241 11.084631 4.838256 45 1 0 -0.252087 10.109409 6.148106 46 1 0 -0.484084 6.498932 3.637846 47 1 0 -2.259482 6.516001 3.635500 48 1 0 -1.365069 7.426615 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440876 3.880610 5.595561 2.843478 0.000000 6 N 5.929237 5.180975 6.188515 3.081975 1.348521 7 N 7.626363 5.322557 5.638303 4.493419 2.190254 8 N 2.553722 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138456 9.005813 10.160649 10 C 7.209977 5.840108 6.162423 4.059592 2.080916 11 C 6.591066 4.015302 5.244014 3.806214 1.344607 12 C 4.083908 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712601 3.806517 5.595232 2.956775 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333101 9.520158 4.973994 5.918808 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567879 12.239157 7.971784 9.161694 20 C 3.979761 7.629690 9.468514 4.746036 6.046891 21 C 4.695408 8.721516 10.825975 6.070212 7.045349 22 C 6.069392 9.946152 11.621577 6.956289 7.953958 23 C 6.759370 10.210737 11.200747 6.758590 7.995047 24 C 6.292596 9.301527 9.895124 5.600532 7.130611 25 C 4.977808 7.982474 8.958215 4.462503 6.107462 26 C 5.260603 2.372589 3.623905 2.357199 3.010975 27 C 6.418347 3.621795 2.346560 2.647766 3.654948 28 C 7.588036 4.075698 1.342902 4.032856 4.671296 29 C 7.834917 3.615025 2.350759 4.945468 5.144008 30 C 6.921813 2.342287 3.607605 4.795735 4.706056 31 C 5.601522 1.352775 4.066060 3.684372 3.676235 32 H 7.996720 6.915245 6.805624 4.783538 3.123007 33 H 6.773477 3.408122 5.051753 4.296236 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285817 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599966 6.037767 6.842575 37 H 4.419286 8.733926 11.357550 6.574301 7.300215 38 H 6.766168 10.809397 12.671103 7.978622 8.805102 39 H 7.118208 9.740346 9.732084 5.787313 7.455040 40 H 4.921866 7.361160 7.946777 3.611251 5.605555 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112971 43 H 7.363310 2.554622 4.507585 5.765148 5.436246 44 H 4.147539 2.310566 6.148627 3.359227 2.072243 45 H 3.493718 3.840096 6.765680 2.719870 2.043210 46 H 4.204664 4.648920 5.471705 2.621515 5.175840 47 H 3.462410 4.386882 6.570149 3.939622 5.954464 48 H 4.608779 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174321 11.262355 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949281 0.000000 11 C 2.201495 1.321381 5.661948 11.333841 2.085491 12 C 2.431347 3.599747 3.369475 10.035819 3.469843 13 C 3.294094 4.408519 2.965741 10.002561 4.286391 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924712 3.169293 10.357384 6.776257 16 C 4.709292 6.425943 1.304314 8.888202 5.980353 17 C 6.026521 8.034772 2.305407 7.756076 7.342361 18 C 5.239039 7.363631 1.377528 6.858528 6.544696 19 C 8.241499 10.387373 6.482331 1.162447 9.101408 20 C 5.627295 7.864365 2.461130 5.389824 6.850488 21 C 6.544118 8.796185 3.730669 4.829841 7.723915 22 C 7.267408 9.518128 4.875009 3.508292 8.339677 23 C 7.187716 9.398179 5.085758 2.591224 8.166575 24 C 6.361122 8.529399 4.248289 3.509031 7.341362 25 C 5.528352 7.723649 2.867697 4.831147 6.642150 26 C 4.020014 4.364046 4.422004 11.336534 4.649143 27 C 4.392762 4.472596 5.178354 11.502848 4.771718 28 C 5.477251 5.047315 6.527625 12.816206 5.617897 29 C 6.168888 5.503008 7.202513 13.906876 6.291059 30 C 5.910138 5.410794 6.683837 13.779428 6.198058 31 C 4.904452 4.860914 5.358900 12.560479 5.426611 32 H 2.100158 2.150233 6.354100 9.653350 1.081882 33 H 3.230263 2.148814 6.155134 12.277570 3.145609 34 H 3.250706 5.033368 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896279 8.924528 3.349373 7.712746 8.196453 37 H 6.915998 9.122387 4.071968 5.633674 8.120402 38 H 8.100632 10.332409 5.833654 3.490685 9.141707 39 H 6.617839 8.672979 4.888209 3.492413 7.477196 40 H 5.113221 7.202368 2.520609 5.645557 6.203507 41 H 4.183811 4.542652 4.921152 10.694482 4.576747 42 H 7.116270 6.228514 8.275873 14.908418 7.115911 43 H 6.706919 6.081059 7.445289 14.692669 6.967117 44 H 3.259192 3.956113 4.080553 10.965839 4.116205 45 H 2.519574 4.185867 2.760089 9.209527 3.748492 46 H 5.634115 6.957481 2.985752 9.629461 6.661379 47 H 6.633650 7.914399 3.468599 10.539651 7.738004 48 H 6.077369 6.932106 4.175956 11.318645 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965542 2.519061 1.503228 2.479231 17 C 7.206669 4.782642 4.811807 3.912257 4.669382 18 C 6.668398 4.379647 4.264189 3.667534 4.343078 19 C 10.372470 8.959372 8.919460 8.913838 9.256536 20 C 7.384578 5.359475 5.276393 4.929842 5.474042 21 C 8.377937 6.405254 6.523187 6.142308 6.763313 22 C 9.257151 7.483797 7.588846 7.339877 7.878809 23 C 9.254697 7.671062 7.620575 7.537462 7.927698 24 C 8.365516 6.824796 6.588380 6.593489 6.867876 25 C 7.388052 5.626421 5.333152 5.231904 5.558171 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722125 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856223 3.584164 4.860732 5.903616 34 H 4.393256 2.660801 1.921889 2.471306 3.063474 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125348 5.740512 5.871098 4.948550 5.668966 37 H 8.623963 6.561574 6.817047 6.309177 7.040492 38 H 10.096977 8.346839 8.551725 8.271205 8.857162 39 H 8.612376 7.280033 6.928655 7.069273 7.210594 40 H 6.834642 5.136196 4.614389 4.607191 4.787162 41 H 4.015247 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095490 5.347858 44 H 2.719969 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523083 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214322 7.959010 12.720562 9.088492 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766106 7.943256 7.057143 8.899295 7.152639 33 H 5.721520 7.617183 7.213852 11.286196 8.078244 34 H 2.424905 4.172534 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609859 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377431 5.133821 5.001935 9.873145 6.122233 45 H 2.553698 3.920514 3.531723 8.119374 4.475500 46 H 2.763881 4.792075 4.182825 8.565711 5.078427 47 H 2.689416 4.480479 4.393013 9.429878 5.578909 48 H 3.434331 5.703757 5.399355 10.233994 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913550 6.703410 27 C 8.694169 9.600954 9.353260 8.130393 7.046311 28 C 10.076937 10.983905 10.711872 9.467209 8.407678 29 C 10.839553 11.846169 11.700408 10.510425 9.369554 30 C 10.323207 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178811 9.135875 7.874103 32 H 7.935219 8.383759 8.106410 7.335203 6.827110 33 H 9.098229 10.062452 10.118093 9.212581 8.154999 34 H 5.102211 5.996361 5.841028 4.723049 3.529162 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658447 7.383513 6.400751 42 H 11.916869 12.912447 12.737794 11.527247 10.408356 43 H 11.054533 12.213341 12.313456 11.264018 10.001449 44 H 7.089046 8.246156 8.555592 7.777358 6.541477 45 H 5.419133 6.517999 6.812557 6.091508 4.901711 46 H 6.433540 7.420459 7.299717 6.144560 4.914758 47 H 6.774007 7.930231 8.086157 7.123686 5.812309 48 H 7.826132 8.928374 8.927828 7.816190 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602822 6.421554 7.185104 7.198473 33 H 3.146063 3.667067 4.075648 4.067789 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335662 9.140607 10.510370 11.159339 10.518546 38 H 10.050174 10.625910 12.011058 12.843931 12.381468 39 H 8.135200 8.166976 9.449457 10.585166 10.568409 40 H 5.882156 6.108468 7.447402 8.458372 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651564 4.732842 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464845 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968831 0.000000 35 H 2.829144 7.117636 4.768024 3.475604 0.000000 36 H 7.850470 8.748183 8.540544 5.215072 5.204980 37 H 9.141722 8.398295 9.278389 5.632251 6.814792 38 H 11.035855 9.143796 10.905529 7.020989 8.938992 39 H 9.430105 7.381667 9.485160 5.010804 8.078686 40 H 7.114325 6.455589 7.563576 2.741054 5.624204 41 H 3.368866 5.263976 4.229925 3.170420 4.520192 42 H 3.389600 7.965409 4.834775 6.929700 6.060201 43 H 2.135722 7.988063 4.097727 6.552745 4.572315 44 H 2.805731 5.153782 2.678458 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024519 46 H 4.246287 7.404452 6.242974 2.640669 3.062152 47 H 4.424730 8.586370 6.822061 3.872558 2.512545 48 H 3.062972 7.870790 5.724483 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708092 2.456807 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802574 10.084119 7.318149 5.417770 42 H 11.087427 12.242480 13.915506 11.560493 9.477025 43 H 9.722761 11.166655 13.133754 11.533039 9.224050 44 H 6.024549 7.103988 9.055549 8.290727 6.096732 45 H 4.825720 5.525518 7.338725 6.660953 4.587027 46 H 5.803486 6.868658 8.445217 6.372332 4.036959 47 H 5.371176 6.958325 8.858513 7.543618 5.157155 48 H 6.700475 8.105884 9.917542 8.081703 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056792 4.762207 4.403496 47 H 4.891594 6.870750 5.982614 4.904769 4.822386 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694911423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000023 0.000000 0.000003 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3048 2475. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 0.000000480 0.000000178 2 9 0.000000292 0.000001005 0.000000600 3 9 -0.000000241 0.000000562 0.000000008 4 8 -0.000000091 0.000000037 -0.000000091 5 7 0.000000496 -0.000000228 0.000000562 6 7 0.000000532 -0.000000456 0.000000217 7 7 0.000000931 -0.000000325 0.000000633 8 7 -0.000000161 -0.000000011 -0.000000130 9 7 -0.000000494 -0.000001912 -0.000001095 10 6 0.000000699 -0.000000568 0.000000346 11 6 0.000000769 -0.000000061 0.000000618 12 6 0.000000410 0.000000206 0.000000375 13 6 0.000000069 0.000000307 0.000000187 14 6 -0.000000141 0.000000528 0.000000067 15 6 -0.000000459 0.000000757 -0.000000134 16 6 -0.000000036 0.000000342 0.000000088 17 6 -0.000000106 0.000000076 -0.000000028 18 6 -0.000000180 -0.000000111 -0.000000312 19 6 -0.000000246 -0.000001742 -0.000000773 20 6 -0.000000211 -0.000000559 -0.000000348 21 6 -0.000000143 -0.000000741 -0.000000340 22 6 -0.000000212 -0.000001099 -0.000000505 23 6 -0.000000413 -0.000001226 -0.000000769 24 6 -0.000000403 -0.000001073 -0.000000790 25 6 -0.000000343 -0.000000726 -0.000000584 26 6 0.000000015 0.000000556 0.000000245 27 6 -0.000000060 0.000000445 0.000000047 28 6 -0.000000104 0.000000689 0.000000120 29 6 0.000000014 0.000000993 0.000000387 30 6 0.000000178 0.000001100 0.000000511 31 6 0.000000141 0.000000907 0.000000400 32 1 0.000000757 -0.000000916 0.000000320 33 1 0.000000705 0.000000272 0.000000679 34 1 -0.000000142 -0.000000117 -0.000000126 35 1 -0.000000005 0.000000806 0.000000272 36 1 -0.000000043 0.000000020 -0.000000057 37 1 0.000000007 -0.000000625 -0.000000225 38 1 -0.000000102 -0.000001260 -0.000000525 39 1 -0.000000527 -0.000001214 -0.000000860 40 1 -0.000000439 -0.000000563 -0.000000546 41 1 -0.000000192 0.000000195 -0.000000087 42 1 0.000000016 0.000001154 0.000000420 43 1 0.000000266 0.000001349 0.000000695 44 1 0.000000486 0.000000386 0.000000577 45 1 0.000000403 0.000000014 0.000000329 46 1 -0.000000570 0.000000512 -0.000000307 47 1 -0.000000576 0.000000900 -0.000000172 48 1 -0.000000472 0.000000935 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000569 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 0.000000022 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.91D-11 DEPred=-4.62D-12 R=-6.30D+00 Trust test=-6.30D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.33817597D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 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D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 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=-1.010877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976211 6.694760 2 9 0 -1.996083 10.814592 2.800343 3 9 0 2.385682 9.362138 -0.037213 4 8 0 1.081145 8.426674 4.478196 5 7 0 1.112109 11.203152 5.091040 6 7 0 2.121025 10.930783 5.943339 7 7 0 2.693656 12.620103 4.554222 8 7 0 -0.489478 7.380928 6.490347 9 7 0 3.765178 4.212910 11.971178 10 6 0 3.042572 11.805251 5.581962 11 6 0 1.470603 12.207282 4.271788 12 6 0 -0.110447 10.433797 5.115699 13 6 0 -0.055378 9.193664 4.183585 14 6 0 -1.352718 8.342371 4.378583 15 6 0 -1.365405 7.118357 3.455838 16 6 0 -1.475688 7.893880 5.808068 17 6 0 -2.183917 7.277330 8.050170 18 6 0 -0.864559 7.032005 7.769077 19 6 0 2.980338 4.693055 11.260707 20 6 0 0.123024 6.437689 8.679480 21 6 0 -0.115273 6.360999 10.059325 22 6 0 0.815517 5.787442 10.908887 23 6 0 2.015228 5.282803 10.387686 24 6 0 2.268784 5.360766 9.012035 25 6 0 1.328236 5.933682 8.171147 26 6 0 0.068230 9.646935 2.734248 27 6 0 1.184636 9.290389 1.977406 28 6 0 1.298773 9.721236 0.664972 29 6 0 0.334490 10.506842 0.054050 30 6 0 -0.784003 10.869558 0.796808 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999152 11.859982 6.084385 33 1 0 0.817727 12.603254 3.506363 34 1 0 0.899805 7.981502 5.328986 35 1 0 -2.211590 8.976504 4.141967 36 1 0 -2.733926 7.069893 8.956925 37 1 0 -1.029149 6.767864 10.479559 38 1 0 0.623850 5.735054 11.975153 39 1 0 3.197257 4.970147 8.609481 40 1 0 1.519168 5.987822 7.105231 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457845 10.824871 -0.975034 43 1 0 -1.571148 11.482245 0.371401 44 1 0 -0.941240 11.084629 4.838260 45 1 0 -0.252087 10.109404 6.148108 46 1 0 -0.484087 6.498932 3.637841 47 1 0 -2.259484 6.516001 3.635495 48 1 0 -1.365072 7.426618 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440880 3.880609 5.595561 2.843478 0.000000 6 N 5.929242 5.180974 6.188513 3.081973 1.348521 7 N 7.626368 5.322556 5.638303 4.493419 2.190254 8 N 2.553723 5.260802 7.402755 2.758477 4.374076 9 N 9.342941 12.683791 13.138455 9.005811 10.160637 10 C 7.209983 5.840107 6.162421 4.059591 2.080916 11 C 6.591070 4.015301 5.244016 3.806215 1.344607 12 C 4.083913 3.010233 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595231 2.956774 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918810 18 C 2.540691 6.346387 8.771074 4.069492 5.336437 19 C 8.183347 11.567875 12.239156 7.971782 9.161683 20 C 3.979761 7.629689 9.468514 4.746035 6.046886 21 C 4.695408 8.721511 10.825972 6.070208 7.045336 22 C 6.069393 9.946146 11.621574 6.956285 7.953944 23 C 6.759369 10.210734 11.200747 6.758588 7.995037 24 C 6.292596 9.301527 9.895126 5.600533 7.130607 25 C 4.977807 7.982475 8.958218 4.462505 6.107461 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834919 3.615025 2.350759 4.945468 5.144008 30 C 6.921815 2.342287 3.607605 4.795735 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996725 6.915244 6.805620 4.783536 3.123007 33 H 6.773482 3.408122 5.051757 4.296238 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237394 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842578 37 H 4.419286 8.733918 11.357544 6.574295 7.300198 38 H 6.766169 10.809389 12.671098 7.978616 8.805084 39 H 7.118207 9.740349 9.732089 5.787317 7.455040 40 H 4.921866 7.361165 7.946783 3.611257 5.605562 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112971 43 H 7.363312 2.554621 4.507585 5.765148 5.436245 44 H 4.147544 2.310566 6.148627 3.359228 2.072243 45 H 3.493724 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648920 5.471703 2.621514 5.175840 47 H 3.462406 4.386883 6.570148 3.939621 5.954464 48 H 4.608776 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428832 0.000000 9 N 9.174307 11.262340 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949265 0.000000 11 C 2.201494 1.321381 5.661945 11.333828 2.085490 12 C 2.431347 3.599747 3.369471 10.035811 3.469843 13 C 3.294093 4.408520 2.965739 10.002558 4.286390 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169296 10.357390 6.776255 16 C 4.709291 6.425943 1.304314 8.888202 5.980353 17 C 6.026523 8.034774 2.305407 7.756076 7.342363 18 C 5.239036 7.363629 1.377528 6.858528 6.544694 19 C 8.241485 10.387359 6.482331 1.162447 9.101392 20 C 5.627288 7.864359 2.461130 5.389824 6.850481 21 C 6.544103 8.796171 3.730668 4.829842 7.723900 22 C 7.267392 9.518111 4.875009 3.508292 8.339660 23 C 7.187704 9.398167 5.085758 2.591224 8.166562 24 C 6.361117 8.529395 4.248290 3.509031 7.341357 25 C 5.528351 7.723648 2.867698 4.831147 6.642149 26 C 4.020012 4.364046 4.422003 11.336531 4.649141 27 C 4.392760 4.472596 5.178353 11.502846 4.771717 28 C 5.477249 5.047315 6.527625 12.816205 5.617895 29 C 6.168886 5.503007 7.202512 13.906874 6.291057 30 C 5.910137 5.410793 6.683836 13.779425 6.198056 31 C 4.904451 4.860914 5.358899 12.560476 5.426610 32 H 2.100158 2.150233 6.354096 9.653331 1.081882 33 H 3.230262 2.148814 6.155131 12.277558 3.145609 34 H 3.250702 5.033367 1.907763 8.156676 4.390501 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924532 3.349373 7.712745 8.196457 37 H 6.915980 9.122368 4.071965 5.633675 8.120383 38 H 8.100613 10.332387 5.833652 3.490685 9.141685 39 H 6.617838 8.672979 4.888211 3.492413 7.477195 40 H 5.113227 7.202376 2.520612 5.645557 6.203514 41 H 4.183809 4.542653 4.921152 10.694481 4.576746 42 H 7.116267 6.228513 8.275873 14.908416 7.115909 43 H 6.706918 6.081058 7.445288 14.692666 6.967115 44 H 3.259193 3.956113 4.080550 10.965830 4.116206 45 H 2.519574 4.185867 2.760085 9.209517 3.748492 46 H 5.634113 6.957481 2.985756 9.629468 6.661377 47 H 6.633649 7.914399 3.468602 10.539658 7.738003 48 H 6.077368 6.932106 4.175958 11.318651 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912257 4.669381 18 C 6.668396 4.379645 4.264188 3.667534 4.343079 19 C 10.372458 8.959364 8.919457 8.913838 9.256541 20 C 7.384573 5.359471 5.276391 4.929842 5.474045 21 C 8.377923 6.405243 6.523181 6.142306 6.763317 22 C 9.257136 7.483786 7.588841 7.339876 7.878814 23 C 9.254687 7.671055 7.620572 7.537462 7.927702 24 C 8.365512 6.824794 6.588381 6.593490 6.867880 25 C 7.388052 5.626420 5.333153 5.231906 5.558174 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722127 3.582388 2.532631 3.619746 3.661447 28 C 4.383956 4.722565 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626974 33 H 1.081165 2.856223 3.584165 4.860733 5.903618 34 H 4.393255 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623945 6.561560 6.817039 6.309174 7.040495 38 H 10.096958 8.346826 8.551718 8.271203 8.857166 39 H 8.612377 7.280034 6.928657 7.069276 7.210598 40 H 6.834649 5.136202 4.614394 4.607194 4.787164 41 H 4.015248 3.823539 2.724450 3.859962 3.813352 42 H 5.519591 6.129675 5.434664 6.172694 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221649 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719495 3.025832 2.501382 3.715934 1.402369 22 C 5.975371 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798601 24 C 5.541041 4.942160 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749562 10.282112 6.756334 27 C 4.868423 7.230354 6.545453 10.513787 7.360891 28 C 6.122770 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983877 8.545985 12.899217 9.539432 30 C 5.869056 8.214323 7.959010 12.720560 9.088491 31 C 4.527719 6.852620 6.606896 11.480714 7.760636 32 H 6.766106 7.943258 7.057141 8.899278 7.152632 33 H 5.721521 7.617185 7.213850 11.286186 8.078239 34 H 2.424906 4.172535 3.157304 7.094210 3.769955 35 H 2.118849 4.261691 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825985 2.737696 2.728291 4.581595 2.162591 38 H 6.863055 5.066327 4.646345 2.673804 3.406756 39 H 6.183247 5.881578 4.632049 2.674478 3.407269 40 H 3.779530 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622580 13.916734 10.609859 43 H 6.514816 8.776120 8.661958 13.615657 9.866202 44 H 3.377432 5.133823 5.001933 9.873137 6.122229 45 H 2.553698 3.920517 3.531721 8.119365 4.475494 46 H 2.763881 4.792074 4.182827 8.565718 5.078431 47 H 2.689416 4.480478 4.393015 9.429885 5.578913 48 H 3.434331 5.703756 5.399356 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030430 9.070770 9.022836 7.913551 6.703412 27 C 8.694165 9.600951 9.353259 8.130395 7.046313 28 C 10.076933 10.983901 10.711870 9.467210 8.407681 29 C 10.839549 11.846165 11.700406 10.510427 9.369556 30 C 10.323202 11.429808 11.446941 10.351630 9.121694 31 C 8.969755 10.100236 10.178808 9.135876 7.874105 32 H 7.935203 8.383740 8.106395 7.335197 6.827108 33 H 9.098216 10.062438 10.118083 9.212579 8.154999 34 H 5.102207 5.996357 5.841027 4.723050 3.529164 35 H 6.800774 8.069988 8.397525 7.540880 6.166314 36 H 2.928338 4.248928 5.272119 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245260 9.037395 8.658446 7.383515 6.400754 42 H 11.916865 12.912443 12.737792 11.527249 10.408358 43 H 11.054528 12.213336 12.313454 11.264019 10.001451 44 H 7.089035 8.246145 8.555584 7.777355 6.541477 45 H 5.419121 6.517987 6.812549 6.091505 4.901710 46 H 6.433545 7.420465 7.299723 6.144565 4.914762 47 H 6.774013 7.930238 8.086163 7.123690 5.812312 48 H 7.826135 8.928378 8.927832 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602819 6.421551 7.185101 7.198471 33 H 3.146065 3.667070 4.075651 4.067791 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335654 9.140601 10.510364 11.159332 10.518538 38 H 10.050168 10.625905 12.011052 12.843925 12.381461 39 H 8.135203 8.166980 9.449461 10.585170 10.568412 40 H 5.882162 6.108474 7.447408 8.458378 8.302538 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021871 4.968831 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748187 8.540547 5.215072 5.204980 37 H 9.141714 8.398275 9.278371 5.632245 6.814787 38 H 11.035848 9.143772 10.905511 7.020984 8.938989 39 H 9.430108 7.381665 9.485162 5.010807 8.078688 40 H 7.114330 6.455595 7.563584 2.741061 5.624207 41 H 3.368866 5.263974 4.229929 3.170420 4.520191 42 H 3.389600 7.965406 4.834778 6.929700 6.060201 43 H 2.135722 7.988061 4.097728 6.552745 4.572316 44 H 2.805732 5.153783 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554562 3.024519 46 H 4.246287 7.404449 6.242976 2.640671 3.062152 47 H 4.424730 8.586368 6.822063 3.872559 2.512545 48 H 3.062972 7.870788 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305624 0.000000 38 H 4.708095 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763240 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802568 10.084115 7.318153 5.417776 42 H 11.087428 12.242473 13.915500 11.560497 9.477031 43 H 9.722763 11.166647 13.133746 11.533043 9.224055 44 H 6.024552 7.103974 9.055535 8.290727 6.096737 45 H 4.825723 5.525503 7.338710 6.660953 4.587032 46 H 5.803484 6.868662 8.445224 6.372337 4.036961 47 H 5.371174 6.958331 8.858521 7.543622 5.157155 48 H 6.700474 8.105886 9.917546 8.081708 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393715 6.056793 4.762207 4.403496 47 H 4.891593 6.870750 5.982616 4.904770 4.822386 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696235994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000014 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2651 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2040 997. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000000504 0.000000118 2 9 0.000000306 0.000000993 0.000000594 3 9 -0.000000221 0.000000564 -0.000000013 4 8 -0.000000120 0.000000020 -0.000000056 5 7 0.000000631 -0.000000021 0.000000395 6 7 0.000000549 -0.000000465 0.000000333 7 7 0.000000777 -0.000000345 0.000000520 8 7 -0.000000201 0.000000005 -0.000000163 9 7 -0.000000417 -0.000001970 -0.000001026 10 6 0.000000749 -0.000000675 0.000000475 11 6 0.000000625 -0.000000045 0.000000552 12 6 0.000000392 0.000000163 0.000000388 13 6 0.000000060 0.000000320 0.000000119 14 6 -0.000000133 0.000000558 0.000000113 15 6 -0.000000460 0.000000742 -0.000000133 16 6 -0.000000148 0.000000351 -0.000000048 17 6 -0.000000062 0.000000085 -0.000000025 18 6 -0.000000112 -0.000000220 -0.000000103 19 6 -0.000000498 -0.000001577 -0.000000996 20 6 -0.000000202 -0.000000549 -0.000000350 21 6 -0.000000104 -0.000000749 -0.000000407 22 6 -0.000000178 -0.000001122 -0.000000558 23 6 -0.000000294 -0.000001299 -0.000000698 24 6 -0.000000417 -0.000001068 -0.000000696 25 6 -0.000000390 -0.000000700 -0.000000523 26 6 0.000000063 0.000000559 0.000000197 27 6 -0.000000152 0.000000475 0.000000119 28 6 -0.000000091 0.000000650 0.000000182 29 6 0.000000029 0.000001000 0.000000337 30 6 0.000000129 0.000001111 0.000000531 31 6 0.000000207 0.000000845 0.000000496 32 1 0.000000786 -0.000000906 0.000000347 33 1 0.000000773 0.000000241 0.000000737 34 1 -0.000000115 -0.000000088 -0.000000164 35 1 0.000000008 0.000000789 0.000000281 36 1 -0.000000060 0.000000021 -0.000000020 37 1 -0.000000012 -0.000000642 -0.000000218 38 1 -0.000000123 -0.000001275 -0.000000541 39 1 -0.000000535 -0.000001193 -0.000000870 40 1 -0.000000416 -0.000000553 -0.000000560 41 1 -0.000000202 0.000000216 -0.000000104 42 1 0.000000015 0.000001161 0.000000402 43 1 0.000000253 0.000001358 0.000000680 44 1 0.000000531 0.000000389 0.000000575 45 1 0.000000395 0.000000002 0.000000332 46 1 -0.000000584 0.000000514 -0.000000315 47 1 -0.000000572 0.000000899 -0.000000175 48 1 -0.000000471 0.000000927 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000023 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 1.55D-11 DEPred=-1.01D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.41768009D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.518777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976223 6.694766 2 9 0 -1.996084 10.814592 2.800341 3 9 0 2.385678 9.362129 -0.037215 4 8 0 1.081145 8.426679 4.478198 5 7 0 1.112111 11.203156 5.091037 6 7 0 2.121022 10.930792 5.943343 7 7 0 2.693664 12.620098 4.554213 8 7 0 -0.489478 7.380932 6.490351 9 7 0 3.765176 4.212898 11.971174 10 6 0 3.042573 11.805254 5.581963 11 6 0 1.470612 12.207277 4.271777 12 6 0 -0.110446 10.433804 5.115696 13 6 0 -0.055378 9.193668 4.183585 14 6 0 -1.352718 8.342375 4.378586 15 6 0 -1.365406 7.118360 3.455844 16 6 0 -1.475687 7.893887 5.808073 17 6 0 -2.183916 7.277340 8.050175 18 6 0 -0.864558 7.032010 7.769081 19 6 0 2.980336 4.693046 11.260705 20 6 0 0.123025 6.437690 8.679482 21 6 0 -0.115284 6.360972 10.059323 22 6 0 0.815505 5.787412 10.908884 23 6 0 2.015228 5.282798 10.387685 24 6 0 2.268794 5.360789 9.012038 25 6 0 1.328247 5.933707 8.171151 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184635 9.290387 1.977405 28 6 0 1.298770 9.721230 0.664970 29 6 0 0.334486 10.506833 0.054046 30 6 0 -0.784006 10.869551 0.796804 31 6 0 -0.896213 10.438666 2.108269 32 1 0 3.999151 11.859988 6.084390 33 1 0 0.817740 12.603244 3.506345 34 1 0 0.899805 7.981507 5.328988 35 1 0 -2.211590 8.976509 4.141970 36 1 0 -2.733925 7.069906 8.956931 37 1 0 -1.029170 6.767816 10.479557 38 1 0 0.623828 5.735001 11.975147 39 1 0 3.197276 4.970188 8.609485 40 1 0 1.519188 5.987868 7.105238 41 1 0 1.957977 8.676792 2.422372 42 1 0 0.457841 10.824859 -0.975038 43 1 0 -1.571151 11.482237 0.371396 44 1 0 -0.941238 11.084636 4.838254 45 1 0 -0.252088 10.109413 6.148105 46 1 0 -0.484087 6.498935 3.637847 47 1 0 -2.259485 6.516004 3.635504 48 1 0 -1.365074 7.426618 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880612 5.595563 2.843476 0.000000 6 N 5.929236 5.180977 6.188523 3.081976 1.348521 7 N 7.626367 5.322561 5.638300 4.493413 2.190254 8 N 2.553722 5.260803 7.402755 2.758478 4.374078 9 N 9.342942 12.683795 13.138455 9.005813 10.160647 10 C 7.209978 5.840111 6.162429 4.059590 2.080916 11 C 6.591070 4.015305 5.244008 3.806208 1.344607 12 C 4.083912 3.010232 5.825085 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806517 5.595230 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333103 9.520158 4.973995 5.918811 18 C 2.540691 6.346389 8.771074 4.069493 5.336441 19 C 8.183347 11.567879 12.239156 7.971784 9.161692 20 C 3.979761 7.629691 9.468514 4.746037 6.046892 21 C 4.695408 8.721523 10.825980 6.070218 7.045361 22 C 6.069392 9.946157 11.621581 6.956294 7.953968 23 C 6.759370 10.210737 11.200747 6.758590 7.995045 24 C 6.292597 9.301523 9.895118 5.600527 7.130597 25 C 4.977809 7.982469 8.958209 4.462496 6.107447 26 C 5.260604 2.372589 3.623905 2.357199 3.010976 27 C 6.418347 3.621794 2.346560 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032856 4.671297 29 C 7.834918 3.615025 2.350759 4.945468 5.144010 30 C 6.921814 2.342287 3.607605 4.795735 4.706059 31 C 5.601524 1.352775 4.066060 3.684372 3.676237 32 H 7.996719 6.915249 6.805632 4.783536 3.123007 33 H 6.773484 3.408126 5.051739 4.296228 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237393 35 H 2.843254 2.285817 6.224883 3.355214 4.111651 36 H 2.447841 7.243665 10.599966 6.037768 6.842579 37 H 4.419285 8.733938 11.357559 6.574311 7.300238 38 H 6.766168 10.809406 12.671110 7.978629 8.805119 39 H 7.118209 9.740339 9.732074 5.787303 7.455017 40 H 4.921868 7.361151 7.946766 3.611236 5.605528 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112974 43 H 7.363311 2.554622 4.507585 5.765148 5.436248 44 H 4.147545 2.310566 6.148626 3.359227 2.072243 45 H 3.493721 3.840095 6.765680 2.719871 2.043210 46 H 4.204663 4.648919 5.471702 2.621515 5.175839 47 H 3.462407 4.386882 6.570147 3.939622 5.954463 48 H 4.608777 3.468556 4.877589 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428832 0.000000 9 N 9.174317 11.262347 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949273 0.000000 11 C 2.201495 1.321381 5.661945 11.333836 2.085491 12 C 2.431347 3.599747 3.369475 10.035820 3.469843 13 C 3.294096 4.408517 2.965741 10.002562 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723481 15 C 5.733888 6.924709 3.169294 10.357385 6.776256 16 C 4.709290 6.425942 1.304314 8.888203 5.980351 17 C 6.026520 8.034774 2.305407 7.756077 7.342361 18 C 5.239037 7.363630 1.377528 6.858529 6.544694 19 C 8.241495 10.387365 6.482331 1.162447 9.101400 20 C 5.627292 7.864363 2.461130 5.389824 6.850484 21 C 6.544128 8.796197 3.730671 4.829841 7.723926 22 C 7.267416 9.518137 4.875011 3.508292 8.339685 23 C 7.187713 9.398173 5.085758 2.591224 8.166569 24 C 6.361106 8.529378 4.248288 3.509031 7.341341 25 C 5.528334 7.723628 2.867695 4.831147 6.642129 26 C 4.020018 4.364045 4.422004 11.336534 4.649145 27 C 4.392769 4.472593 5.178354 11.502848 4.771722 28 C 5.477259 5.047314 6.527625 12.816206 5.617902 29 C 6.168895 5.503009 7.202513 13.906876 6.291065 30 C 5.910144 5.410797 6.683837 13.779428 6.198064 31 C 4.904456 4.860917 5.358900 12.560479 5.426615 32 H 2.100158 2.150233 6.354095 9.653339 1.081882 33 H 3.230263 2.148814 6.155132 12.277565 3.145609 34 H 3.250705 5.033362 1.907763 8.156678 4.390500 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896279 8.924532 3.349373 7.712747 8.196454 37 H 6.916019 9.122412 4.071971 5.633674 8.120425 38 H 8.100648 10.332427 5.833655 3.490685 9.141724 39 H 6.617812 8.672945 4.888208 3.492413 7.477162 40 H 5.113189 7.202333 2.520606 5.645557 6.203471 41 H 4.183818 4.542647 4.921152 10.694482 4.576749 42 H 7.116277 6.228516 8.275873 14.908418 7.115918 43 H 6.706924 6.081064 7.445289 14.692669 6.967123 44 H 3.259191 3.956114 4.080555 10.965840 4.116205 45 H 2.519572 4.185867 2.760090 9.209529 3.748491 46 H 5.634116 6.957476 2.985754 9.629462 6.661377 47 H 6.633651 7.914397 3.468599 10.539651 7.738003 48 H 6.077372 6.932104 4.175956 11.318647 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379092 1.552353 0.000000 14 C 4.787491 2.541780 1.563910 0.000000 15 C 5.882672 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782646 4.811808 3.912256 4.669380 18 C 6.668399 4.379650 4.264190 3.667535 4.343077 19 C 10.372466 8.959373 8.919461 8.913838 9.256537 20 C 7.384578 5.359478 5.276394 4.929842 5.474042 21 C 8.377949 6.405266 6.523193 6.142310 6.763311 22 C 9.257161 7.483807 7.588852 7.339879 7.878807 23 C 9.254694 7.671064 7.620576 7.537463 7.927698 24 C 8.365499 6.824789 6.588376 6.593488 6.867879 25 C 7.388035 5.626412 5.333146 5.231903 5.558174 26 C 3.299398 2.514436 1.523585 2.534723 2.994947 27 C 3.722120 3.582388 2.532631 3.619746 3.661447 28 C 4.383950 4.722565 3.806927 4.766821 4.654219 29 C 4.687382 5.081692 4.350803 5.121834 5.093488 30 C 4.352959 4.392765 3.848346 4.420318 4.634647 31 C 3.662051 3.108387 2.562023 3.123647 3.613936 32 H 3.130444 4.456585 5.211672 6.627659 7.626976 33 H 1.081165 2.856223 3.584159 4.860730 5.903612 34 H 4.393250 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125354 5.740517 5.871099 4.948550 5.668963 37 H 8.623988 6.561594 6.817058 6.309181 7.040488 38 H 10.096995 8.346854 8.551733 8.271207 8.857159 39 H 8.612348 7.280019 6.928646 7.069271 7.210598 40 H 6.834611 5.136178 4.614376 4.607188 4.787168 41 H 4.015239 3.823539 2.724450 3.859962 3.813352 42 H 5.519589 6.129675 5.434664 6.172694 6.057647 43 H 4.999098 5.073584 4.697649 5.095490 5.347857 44 H 2.719971 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175422 46 H 6.066950 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862716 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772267 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762349 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122769 8.523084 7.898119 11.848202 8.740505 29 C 6.573662 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214324 7.959011 12.720562 9.088493 31 C 4.527719 6.852620 6.606898 11.480717 7.760638 32 H 6.766104 7.943254 7.057140 8.899285 7.152634 33 H 5.721521 7.617190 7.213854 11.286193 8.078244 34 H 2.424905 4.172534 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881581 4.632050 2.674479 3.407269 40 H 3.779527 4.033438 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866204 44 H 3.377434 5.133827 5.001940 9.873147 6.122237 45 H 2.553698 3.920519 3.531727 8.119376 4.475503 46 H 2.763881 4.792073 4.182824 8.565712 5.078427 47 H 2.689416 4.480476 4.393011 9.429878 5.578907 48 H 3.434330 5.703755 5.399354 10.233995 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030440 9.070780 9.022839 7.913545 6.703405 27 C 8.694174 9.600959 9.353260 8.130387 7.046305 28 C 10.076942 10.983909 10.711871 9.467203 8.407673 29 C 10.839558 11.846174 11.700408 10.510420 9.369549 30 C 10.323213 11.429818 11.446944 10.351624 9.121686 31 C 8.969766 10.100246 10.178811 9.135871 7.874098 32 H 7.935228 8.383766 8.106401 7.335179 6.827086 33 H 9.098242 10.062463 10.118090 9.212566 8.154983 34 H 5.102216 5.996366 5.841029 4.723045 3.529155 35 H 6.800779 8.069992 8.397526 7.540877 6.166311 36 H 2.928333 4.248925 5.272121 5.286900 4.290646 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037403 8.658446 7.383507 6.400745 42 H 11.916874 12.912452 12.737794 11.527242 10.408351 43 H 11.054539 12.213346 12.313457 11.264014 10.001444 44 H 7.089059 8.246167 8.555595 7.777352 6.541470 45 H 5.419147 6.518011 6.812560 6.091501 4.901703 46 H 6.433538 7.420457 7.299718 6.144563 4.914762 47 H 6.774001 7.930225 8.086156 7.123690 5.812314 48 H 7.826131 8.928373 8.927829 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619004 5.602827 6.421562 7.185112 7.198480 33 H 3.146055 3.667055 4.075636 4.067781 3.593451 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335673 9.140617 10.510380 11.159349 10.518557 38 H 10.050182 10.625918 12.011065 12.843939 12.381476 39 H 8.135191 8.166966 9.449447 10.585157 10.568400 40 H 5.882144 6.108456 7.447391 8.458361 8.302522 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321363 3.651562 4.732839 5.438469 5.221471 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187415 3.923984 4.232596 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464850 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021871 4.968824 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748182 8.540552 5.215072 5.204980 37 H 9.141733 8.398316 9.278415 5.632260 6.814796 38 H 11.035863 9.143812 10.905548 7.020996 8.938995 39 H 9.430096 7.381629 9.485134 5.010796 8.078683 40 H 7.114314 6.455551 7.563548 2.741039 5.624201 41 H 3.368866 5.263981 4.229912 3.170420 4.520191 42 H 3.389600 7.965419 4.834767 6.929700 6.060201 43 H 2.135722 7.988070 4.097727 6.552744 4.572315 44 H 2.805731 5.153782 2.678462 3.641383 2.557891 45 H 4.104094 4.597999 3.787165 2.554564 3.024517 46 H 4.246285 7.404450 6.242967 2.640670 3.062152 47 H 4.424730 8.586369 6.822059 3.872558 2.512545 48 H 3.062971 7.870792 5.724478 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305610 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301482 4.958980 4.305259 0.000000 40 H 4.763249 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802583 10.084126 7.318138 5.417757 42 H 11.087428 12.242490 13.915514 11.560483 9.477015 43 H 9.722763 11.166666 13.133762 11.533031 9.224041 44 H 6.024556 7.104010 9.055566 8.290715 6.096717 45 H 4.825725 5.525541 7.338742 6.660941 4.587009 46 H 5.803484 6.868654 8.445214 6.372338 4.036967 47 H 5.371172 6.958315 8.858505 7.543625 5.157165 48 H 6.700473 8.105882 9.917541 8.081707 5.697186 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772483 0.000000 46 H 3.490576 6.393713 6.056791 4.762207 4.403496 47 H 4.891593 6.870749 5.982614 4.904771 4.822386 48 H 3.550469 5.129569 4.542702 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695358800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000026 -0.000001 0.000004 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3639 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 0.000000492 0.000000180 2 9 0.000000262 0.000001011 0.000000614 3 9 -0.000000266 0.000000573 0.000000030 4 8 -0.000000076 0.000000033 -0.000000113 5 7 0.000000447 -0.000000184 0.000000477 6 7 0.000000634 -0.000000514 0.000000300 7 7 0.000000834 -0.000000380 0.000000657 8 7 -0.000000170 -0.000000039 -0.000000092 9 7 -0.000000443 -0.000001939 -0.000001048 10 6 0.000000687 -0.000000533 0.000000313 11 6 0.000000873 0.000000037 0.000000592 12 6 0.000000374 0.000000135 0.000000392 13 6 0.000000060 0.000000307 0.000000209 14 6 -0.000000116 0.000000597 0.000000065 15 6 -0.000000445 0.000000723 -0.000000126 16 6 0.000000010 0.000000278 0.000000087 17 6 -0.000000070 0.000000056 -0.000000052 18 6 -0.000000206 -0.000000090 -0.000000308 19 6 -0.000000456 -0.000001626 -0.000000962 20 6 -0.000000237 -0.000000538 -0.000000364 21 6 -0.000000136 -0.000000756 -0.000000301 22 6 -0.000000070 -0.000001148 -0.000000550 23 6 -0.000000349 -0.000001259 -0.000000707 24 6 -0.000000437 -0.000001095 -0.000000664 25 6 -0.000000275 -0.000000766 -0.000000565 26 6 -0.000000006 0.000000565 0.000000305 27 6 0.000000012 0.000000426 -0.000000014 28 6 -0.000000113 0.000000701 0.000000095 29 6 0.000000001 0.000000991 0.000000421 30 6 0.000000227 0.000001086 0.000000455 31 6 0.000000110 0.000000956 0.000000361 32 1 0.000000753 -0.000000921 0.000000324 33 1 0.000000696 0.000000257 0.000000686 34 1 -0.000000145 -0.000000123 -0.000000110 35 1 -0.000000025 0.000000810 0.000000268 36 1 -0.000000026 0.000000031 -0.000000050 37 1 -0.000000008 -0.000000600 -0.000000226 38 1 -0.000000113 -0.000001244 -0.000000553 39 1 -0.000000562 -0.000001201 -0.000000868 40 1 -0.000000453 -0.000000558 -0.000000567 41 1 -0.000000182 0.000000188 -0.000000080 42 1 0.000000014 0.000001149 0.000000440 43 1 0.000000270 0.000001341 0.000000709 44 1 0.000000484 0.000000404 0.000000538 45 1 0.000000393 -0.000000001 0.000000360 46 1 -0.000000576 0.000000512 -0.000000305 47 1 -0.000000586 0.000000905 -0.000000167 48 1 -0.000000471 0.000000949 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000030 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -4.82D-11 DEPred=-4.52D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.21555408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 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0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.751971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976214 6.694761 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385684 9.362138 -0.037212 4 8 0 1.081145 8.426675 4.478196 5 7 0 1.112108 11.203153 5.091040 6 7 0 2.121024 10.930785 5.943338 7 7 0 2.693654 12.620105 4.554221 8 7 0 -0.489478 7.380927 6.490347 9 7 0 3.765177 4.212906 11.971176 10 6 0 3.042570 11.805254 5.581962 11 6 0 1.470602 12.207283 4.271787 12 6 0 -0.110447 10.433798 5.115698 13 6 0 -0.055378 9.193664 4.183585 14 6 0 -1.352718 8.342371 4.378583 15 6 0 -1.365404 7.118357 3.455839 16 6 0 -1.475688 7.893880 5.808069 17 6 0 -2.183916 7.277333 8.050171 18 6 0 -0.864558 7.032006 7.769078 19 6 0 2.980337 4.693052 11.260706 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115272 6.361000 10.059325 22 6 0 0.815518 5.787441 10.908887 23 6 0 2.015228 5.282801 10.387686 24 6 0 2.268783 5.360764 9.012034 25 6 0 1.328236 5.933681 8.171146 26 6 0 0.068230 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721236 0.664972 29 6 0 0.334490 10.506841 0.054050 30 6 0 -0.784003 10.869556 0.796807 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999150 11.859986 6.084384 33 1 0 0.817725 12.603254 3.506362 34 1 0 0.899806 7.981502 5.328986 35 1 0 -2.211590 8.976504 4.141967 36 1 0 -2.733925 7.069898 8.956927 37 1 0 -1.029147 6.767866 10.479560 38 1 0 0.623851 5.735053 11.975153 39 1 0 3.197255 4.970143 8.609480 40 1 0 1.519167 5.987821 7.105231 41 1 0 1.957979 8.676794 2.422373 42 1 0 0.457846 10.824869 -0.975034 43 1 0 -1.571148 11.482243 0.371399 44 1 0 -0.941241 11.084629 4.838258 45 1 0 -0.252088 10.109405 6.148107 46 1 0 -0.484086 6.498932 3.637842 47 1 0 -2.259483 6.516001 3.635496 48 1 0 -1.365071 7.426617 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241070 4.792267 0.000000 5 N 5.440879 3.880609 5.595560 2.843478 0.000000 6 N 5.929240 5.180975 6.188512 3.081973 1.348521 7 N 7.626366 5.322556 5.638302 4.493420 2.190254 8 N 2.553723 5.260803 7.402755 2.758477 4.374077 9 N 9.342941 12.683792 13.138454 9.005811 10.160641 10 C 7.209981 5.840107 6.162420 4.059591 2.080916 11 C 6.591069 4.015301 5.244015 3.806215 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918809 18 C 2.540691 6.346388 8.771074 4.069492 5.336438 19 C 8.183347 11.567876 12.239156 7.971782 9.161686 20 C 3.979761 7.629689 9.468514 4.746035 6.046887 21 C 4.695408 8.721512 10.825972 6.070208 7.045337 22 C 6.069393 9.946147 11.621573 6.956285 7.953946 23 C 6.759369 10.210735 11.200746 6.758589 7.995039 24 C 6.292596 9.301528 9.895126 5.600534 7.130611 25 C 4.977807 7.982476 8.958217 4.462506 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144007 30 C 6.921815 2.342287 3.607605 4.795735 4.706055 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996723 6.915244 6.805620 4.783536 3.123007 33 H 6.773480 3.408122 5.051756 4.296238 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843255 2.285818 6.224883 3.355215 4.111651 36 H 2.447842 7.243665 10.599966 6.037767 6.842577 37 H 4.419286 8.733919 11.357544 6.574294 7.300198 38 H 6.766169 10.809391 12.671098 7.978616 8.805086 39 H 7.118207 9.740350 9.732088 5.787317 7.455044 40 H 4.921865 7.361166 7.946783 3.611258 5.605565 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112971 43 H 7.363312 2.554621 4.507585 5.765148 5.436245 44 H 4.147543 2.310566 6.148627 3.359228 2.072243 45 H 3.493722 3.840096 6.765680 2.719870 2.043210 46 H 4.204663 4.648920 5.471704 2.621514 5.175840 47 H 3.462408 4.386883 6.570149 3.939622 5.954464 48 H 4.608777 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428834 0.000000 9 N 9.174311 11.262344 7.627446 0.000000 10 C 1.320809 1.357195 5.733689 9.949270 0.000000 11 C 2.201495 1.321381 5.661946 11.333831 2.085490 12 C 2.431347 3.599747 3.369472 10.035813 3.469843 13 C 3.294093 4.408520 2.965740 10.002559 4.286390 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169295 10.357388 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980353 17 C 6.026522 8.034773 2.305407 7.756076 7.342362 18 C 5.239037 7.363629 1.377528 6.858528 6.544694 19 C 8.241489 10.387363 6.482331 1.162447 9.101397 20 C 5.627290 7.864361 2.461130 5.389823 6.850483 21 C 6.544105 8.796172 3.730668 4.829841 7.723901 22 C 7.267394 9.518113 4.875008 3.508292 8.339662 23 C 7.187708 9.398170 5.085758 2.591224 8.166566 24 C 6.361121 8.529399 4.248290 3.509031 7.341362 25 C 5.528354 7.723652 2.867698 4.831146 6.642152 26 C 4.020012 4.364046 4.422004 11.336531 4.649141 27 C 4.392759 4.472596 5.178353 11.502846 4.771716 28 C 5.477249 5.047315 6.527625 12.816204 5.617895 29 C 6.168886 5.503007 7.202513 13.906874 6.291056 30 C 5.910136 5.410793 6.683837 13.779425 6.198056 31 C 4.904451 4.860914 5.358900 12.560476 5.426610 32 H 2.100158 2.150233 6.354098 9.653336 1.081882 33 H 3.230263 2.148814 6.155132 12.277561 3.145609 34 H 3.250704 5.033368 1.907763 8.156676 4.390502 35 H 5.082883 6.124312 3.320606 10.941212 6.138535 36 H 6.896282 8.924530 3.349372 7.712745 8.196456 37 H 6.915980 9.122368 4.071965 5.633674 8.120383 38 H 8.100614 10.332389 5.833652 3.490685 9.141687 39 H 6.617842 8.672985 4.888211 3.492413 7.477201 40 H 5.113230 7.202380 2.520611 5.645557 6.203518 41 H 4.183809 4.542653 4.921152 10.694481 4.576745 42 H 7.116267 6.228513 8.275873 14.908416 7.115908 43 H 6.706917 6.081058 7.445289 14.692667 6.967115 44 H 3.259193 3.956113 4.080551 10.965832 4.116206 45 H 2.519575 4.185867 2.760086 9.209520 3.748492 46 H 5.634114 6.957481 2.985755 9.629466 6.661378 47 H 6.633649 7.914399 3.468601 10.539656 7.738003 48 H 6.077368 6.932106 4.175957 11.318649 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206670 4.782643 4.811807 3.912257 4.669381 18 C 6.668396 4.379645 4.264188 3.667534 4.343079 19 C 10.372462 8.959366 8.919458 8.913838 9.256540 20 C 7.384574 5.359472 5.276391 4.929842 5.474045 21 C 8.377924 6.405244 6.523182 6.142307 6.763317 22 C 9.257138 7.483788 7.588841 7.339876 7.878813 23 C 9.254690 7.671057 7.620573 7.537462 7.927701 24 C 8.365516 6.824796 6.588381 6.593490 6.867879 25 C 7.388055 5.626422 5.333154 5.231906 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856223 3.584165 4.860732 5.903618 34 H 4.393256 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623946 6.561560 6.817039 6.309174 7.040495 38 H 10.096960 8.346827 8.551718 8.271203 8.857166 39 H 8.612381 7.280036 6.928658 7.069276 7.210597 40 H 6.834652 5.136204 4.614395 4.607193 4.787162 41 H 4.015248 3.823539 2.724450 3.859963 3.813352 42 H 5.519590 6.129675 5.434664 6.172695 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025832 2.501382 3.715933 1.402369 22 C 5.975371 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942160 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282112 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360891 28 C 6.122770 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983877 8.545985 12.899217 9.539432 30 C 5.869056 8.214323 7.959010 12.720560 9.088492 31 C 4.527719 6.852620 6.606897 11.480715 7.760636 32 H 6.766106 7.943257 7.057141 8.899283 7.152634 33 H 5.721521 7.617184 7.213850 11.286189 8.078240 34 H 2.424905 4.172534 3.157304 7.094210 3.769955 35 H 2.118849 4.261690 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825985 2.737696 2.728291 4.581594 2.162591 38 H 6.863055 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050783 9.622580 13.916734 10.609859 43 H 6.514816 8.776120 8.661958 13.615658 9.866203 44 H 3.377432 5.133822 5.001933 9.873139 6.122230 45 H 2.553698 3.920515 3.531721 8.119367 4.475495 46 H 2.763881 4.792075 4.182826 8.565716 5.078430 47 H 2.689416 4.480479 4.393014 9.429883 5.578912 48 H 3.434331 5.703757 5.399356 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030430 9.070770 9.022837 7.913552 6.703413 27 C 8.694165 9.600950 9.353258 8.130395 7.046313 28 C 10.076933 10.983901 10.711870 9.467210 8.407681 29 C 10.839549 11.846165 11.700406 10.510427 9.369556 30 C 10.323203 11.429809 11.446942 10.351630 9.121694 31 C 8.969755 10.100237 10.178809 9.135877 7.874106 32 H 7.935205 8.383743 8.106400 7.335203 6.827112 33 H 9.098217 10.062440 10.118086 9.212582 8.155001 34 H 5.102207 5.996357 5.841027 4.723051 3.529164 35 H 6.800775 8.069988 8.397525 7.540880 6.166314 36 H 2.928338 4.248928 5.272119 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245260 9.037395 8.658445 7.383515 6.400754 42 H 11.916865 12.912443 12.737792 11.527249 10.408358 43 H 11.054529 12.213337 12.313454 11.264020 10.001451 44 H 7.089037 8.246147 8.555587 7.777358 6.541478 45 H 5.419122 6.517989 6.812551 6.091507 4.901713 46 H 6.433544 7.420464 7.299721 6.144563 4.914760 47 H 6.774013 7.930237 8.086161 7.123688 5.812310 48 H 7.826135 8.928377 8.927831 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602819 6.421550 7.185100 7.198470 33 H 3.146065 3.667070 4.075651 4.067791 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335654 9.140601 10.510363 11.159332 10.518539 38 H 10.050168 10.625904 12.011052 12.843925 12.381462 39 H 8.135204 8.166980 9.449461 10.585170 10.568413 40 H 5.882162 6.108474 7.447408 8.458378 8.302538 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164164 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021872 4.968832 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748185 8.540545 5.215072 5.204980 37 H 9.141714 8.398276 9.278372 5.632244 6.814788 38 H 11.035849 9.143775 10.905513 7.020984 8.938990 39 H 9.430109 7.381672 9.485165 5.010808 8.078688 40 H 7.114331 6.455600 7.563586 2.741061 5.624207 41 H 3.368866 5.263973 4.229929 3.170420 4.520192 42 H 3.389600 7.965406 4.834777 6.929700 6.060201 43 H 2.135722 7.988060 4.097727 6.552745 4.572316 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104095 4.598002 3.787163 2.554563 3.024519 46 H 4.246287 7.404450 6.242976 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512545 48 H 3.062972 7.870788 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305624 0.000000 38 H 4.708095 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763240 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802567 10.084114 7.318153 5.417776 42 H 11.087428 12.242473 13.915500 11.560497 9.477031 43 H 9.722763 11.166648 13.133747 11.533043 9.224055 44 H 6.024551 7.103975 9.055537 8.290730 6.096739 45 H 4.825722 5.525503 7.338712 6.660956 4.587035 46 H 5.803485 6.868662 8.445223 6.372335 4.036959 47 H 5.371175 6.958331 8.858520 7.543619 5.157153 48 H 6.700475 8.105886 9.917546 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490577 6.393715 6.056793 4.762206 4.403496 47 H 4.891593 6.870750 5.982615 4.904769 4.822386 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695957067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000024 0.000002 -0.000005 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000000487 0.000000123 2 9 0.000000337 0.000000984 0.000000580 3 9 -0.000000194 0.000000555 -0.000000038 4 8 -0.000000127 0.000000010 -0.000000034 5 7 0.000000647 -0.000000044 0.000000409 6 7 0.000000482 -0.000000429 0.000000309 7 7 0.000000833 -0.000000323 0.000000505 8 7 -0.000000195 0.000000040 -0.000000245 9 7 -0.000000438 -0.000001961 -0.000001045 10 6 0.000000762 -0.000000685 0.000000473 11 6 0.000000558 -0.000000092 0.000000594 12 6 0.000000408 0.000000200 0.000000378 13 6 0.000000051 0.000000321 0.000000087 14 6 -0.000000133 0.000000536 0.000000130 15 6 -0.000000472 0.000000756 -0.000000135 16 6 -0.000000195 0.000000382 -0.000000044 17 6 -0.000000116 0.000000092 -0.000000020 18 6 -0.000000094 -0.000000236 -0.000000063 19 6 -0.000000408 -0.000001621 -0.000000915 20 6 -0.000000181 -0.000000562 -0.000000347 21 6 -0.000000126 -0.000000742 -0.000000412 22 6 -0.000000259 -0.000001086 -0.000000546 23 6 -0.000000277 -0.000001314 -0.000000684 24 6 -0.000000408 -0.000001057 -0.000000757 25 6 -0.000000425 -0.000000668 -0.000000561 26 6 0.000000083 0.000000560 0.000000129 27 6 -0.000000223 0.000000492 0.000000181 28 6 -0.000000085 0.000000636 0.000000216 29 6 0.000000047 0.000001003 0.000000300 30 6 0.000000083 0.000001123 0.000000584 31 6 0.000000241 0.000000795 0.000000545 32 1 0.000000795 -0.000000908 0.000000349 33 1 0.000000782 0.000000249 0.000000740 34 1 -0.000000107 -0.000000079 -0.000000176 35 1 0.000000028 0.000000782 0.000000286 36 1 -0.000000074 0.000000017 -0.000000017 37 1 0.000000001 -0.000000655 -0.000000219 38 1 -0.000000127 -0.000001277 -0.000000523 39 1 -0.000000513 -0.000001201 -0.000000881 40 1 -0.000000410 -0.000000560 -0.000000546 41 1 -0.000000217 0.000000225 -0.000000112 42 1 0.000000017 0.000001168 0.000000382 43 1 0.000000246 0.000001367 0.000000667 44 1 0.000000541 0.000000378 0.000000602 45 1 0.000000407 0.000000013 0.000000308 46 1 -0.000000585 0.000000517 -0.000000317 47 1 -0.000000564 0.000000897 -0.000000182 48 1 -0.000000469 0.000000913 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.73D-11 DEPred=-4.75D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.64144520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.816214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976221 6.694766 2 9 0 -1.996084 10.814593 2.800341 3 9 0 2.385677 9.362128 -0.037216 4 8 0 1.081144 8.426679 4.478197 5 7 0 1.112113 11.203155 5.091037 6 7 0 2.121022 10.930791 5.943345 7 7 0 2.693669 12.620093 4.554213 8 7 0 -0.489478 7.380933 6.490351 9 7 0 3.765178 4.212903 11.971175 10 6 0 3.042575 11.805250 5.581964 11 6 0 1.470616 12.207274 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352719 8.342376 4.378587 15 6 0 -1.365408 7.118361 3.455844 16 6 0 -1.475688 7.893887 5.808073 17 6 0 -2.183917 7.277338 8.050174 18 6 0 -0.864558 7.032009 7.769081 19 6 0 2.980338 4.693050 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115287 6.360967 10.059322 22 6 0 0.815503 5.787408 10.908884 23 6 0 2.015229 5.282800 10.387686 24 6 0 2.268798 5.360796 9.012039 25 6 0 1.328250 5.933714 8.171152 26 6 0 0.068228 9.646935 2.734247 27 6 0 1.184633 9.290386 1.977404 28 6 0 1.298769 9.721229 0.664969 29 6 0 0.334485 10.506833 0.054046 30 6 0 -0.784007 10.869552 0.796805 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999152 11.859983 6.084392 33 1 0 0.817746 12.603240 3.506342 34 1 0 0.899805 7.981507 5.328988 35 1 0 -2.211590 8.976510 4.141971 36 1 0 -2.733926 7.069903 8.956930 37 1 0 -1.029175 6.767806 10.479555 38 1 0 0.623824 5.734993 11.975146 39 1 0 3.197282 4.970201 8.609487 40 1 0 1.519193 5.987878 7.105240 41 1 0 1.957975 8.676791 2.422371 42 1 0 0.457839 10.824859 -0.975039 43 1 0 -1.571152 11.482239 0.371396 44 1 0 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6.333104 9.520158 4.973995 5.918813 18 C 2.540691 6.346389 8.771074 4.069493 5.336441 19 C 8.183348 11.567879 12.239156 7.971784 9.161688 20 C 3.979761 7.629691 9.468514 4.746037 6.046890 21 C 4.695408 8.721524 10.825981 6.070220 7.045364 22 C 6.069392 9.946159 11.621582 6.956295 7.953970 23 C 6.759370 10.210737 11.200746 6.758590 7.995042 24 C 6.292598 9.301521 9.895116 5.600524 7.130591 25 C 4.977809 7.982468 8.958207 4.462494 6.107441 26 C 5.260605 2.372589 3.623905 2.357199 3.010976 27 C 6.418348 3.621794 2.346561 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032856 4.671298 29 C 7.834918 3.615025 2.350759 4.945468 5.144011 30 C 6.921815 2.342287 3.607605 4.795735 4.706059 31 C 5.601524 1.352775 4.066060 3.684372 3.676238 32 H 7.996720 6.915250 6.805635 4.783536 3.123007 33 H 6.773488 3.408127 5.051734 4.296225 2.134982 34 H 4.098490 4.775625 5.736730 0.977193 3.237392 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243666 10.599966 6.037768 6.842581 37 H 4.419285 8.733941 11.357561 6.574314 7.300244 38 H 6.766167 10.809408 12.671112 7.978631 8.805122 39 H 7.118209 9.740336 9.732071 5.787299 7.455007 40 H 4.921869 7.361147 7.946762 3.611230 5.605518 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112975 43 H 7.363312 2.554622 4.507585 5.765148 5.436249 44 H 4.147549 2.310566 6.148626 3.359227 2.072243 45 H 3.493724 3.840094 6.765681 2.719871 2.043210 46 H 4.204661 4.648918 5.471701 2.621515 5.175838 47 H 3.462405 4.386882 6.570147 3.939622 5.954463 48 H 4.608775 3.468556 4.877589 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428830 0.000000 9 N 9.174312 11.262340 7.627447 0.000000 10 C 1.320809 1.357195 5.733685 9.949266 0.000000 11 C 2.201495 1.321381 5.661944 11.333831 2.085491 12 C 2.431347 3.599747 3.369475 10.035819 3.469843 13 C 3.294096 4.408516 2.965741 10.002561 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723480 15 C 5.733889 6.924708 3.169295 10.357387 6.776256 16 C 4.709289 6.425941 1.304314 8.888203 5.980350 17 C 6.026520 8.034776 2.305407 7.756077 7.342361 18 C 5.239036 7.363629 1.377528 6.858529 6.544693 19 C 8.241490 10.387359 6.482331 1.162447 9.101394 20 C 5.627290 7.864360 2.461130 5.389824 6.850481 21 C 6.544130 8.796199 3.730671 4.829841 7.723927 22 C 7.267417 9.518137 4.875011 3.508292 8.339685 23 C 7.187709 9.398168 5.085758 2.591224 8.166563 24 C 6.361097 8.529368 4.248288 3.509031 7.341330 25 C 5.528326 7.723619 2.867695 4.831147 6.642119 26 C 4.020020 4.364044 4.422004 11.336533 4.649146 27 C 4.392771 4.472592 5.178353 11.502847 4.771723 28 C 5.477261 5.047313 6.527625 12.816205 5.617904 29 C 6.168897 5.503010 7.202513 13.906875 6.291067 30 C 5.910146 5.410798 6.683837 13.779427 6.198065 31 C 4.904458 4.860918 5.358900 12.560478 5.426617 32 H 2.100158 2.150233 6.354093 9.653331 1.081882 33 H 3.230263 2.148814 6.155130 12.277561 3.145609 34 H 3.250704 5.033359 1.907763 8.156677 4.390498 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896279 8.924534 3.349373 7.712747 8.196455 37 H 6.916025 9.122419 4.071972 5.633674 8.120431 38 H 8.100651 10.332430 5.833656 3.490685 9.141726 39 H 6.617800 8.672930 4.888207 3.492413 7.477147 40 H 5.113177 7.202319 2.520605 5.645557 6.203457 41 H 4.183820 4.542645 4.921151 10.694481 4.576750 42 H 7.116279 6.228516 8.275873 14.908417 7.115920 43 H 6.706926 6.081066 7.445289 14.692669 6.967125 44 H 3.259191 3.956115 4.080555 10.965839 4.116206 45 H 2.519571 4.185867 2.760089 9.209528 3.748490 46 H 5.634117 6.957474 2.985755 9.629464 6.661376 47 H 6.633651 7.914396 3.468599 10.539652 7.738002 48 H 6.077373 6.932104 4.175957 11.318648 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882671 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206675 4.782648 4.811809 3.912256 4.669379 18 C 6.668399 4.379651 4.264190 3.667535 4.343077 19 C 10.372461 8.959371 8.919460 8.913838 9.256538 20 C 7.384576 5.359478 5.276394 4.929842 5.474042 21 C 8.377952 6.405269 6.523195 6.142310 6.763311 22 C 9.257162 7.483809 7.588853 7.339879 7.878808 23 C 9.254690 7.671063 7.620575 7.537463 7.927699 24 C 8.365491 6.824785 6.588374 6.593487 6.867881 25 C 7.388028 5.626408 5.333144 5.231902 5.558176 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722118 3.582388 2.532631 3.619745 3.661446 28 C 4.383949 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352959 4.392765 3.848346 4.420318 4.634647 31 C 3.662051 3.108387 2.562023 3.123647 3.613936 32 H 3.130444 4.456585 5.211672 6.627659 7.626976 33 H 1.081165 2.856223 3.584158 4.860729 5.903610 34 H 4.393248 2.660800 1.921889 2.471306 3.063475 35 H 4.900340 2.736176 2.167519 1.093514 2.153953 36 H 8.125356 5.740519 5.871100 4.948550 5.668962 37 H 8.623995 6.561600 6.817062 6.309182 7.040487 38 H 10.096999 8.346858 8.551735 8.271208 8.857159 39 H 8.612336 7.280013 6.928642 7.069271 7.210601 40 H 6.834600 5.136172 4.614372 4.607187 4.787171 41 H 4.015236 3.823539 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057647 43 H 4.999099 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299899 1.091403 2.176379 2.732217 4.175422 46 H 6.066948 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862715 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772267 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122769 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539433 30 C 5.869055 8.214324 7.959011 12.720562 9.088493 31 C 4.527719 6.852621 6.606898 11.480717 7.760638 32 H 6.766102 7.943254 7.057138 8.899277 7.152630 33 H 5.721521 7.617192 7.213854 11.286189 8.078243 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779527 4.033438 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894349 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514816 8.776121 8.661960 13.615660 9.866204 44 H 3.377435 5.133830 5.001941 9.873146 6.122238 45 H 2.553699 3.920521 3.531728 8.119375 4.475503 46 H 2.763882 4.792073 4.182825 8.565714 5.078428 47 H 2.689415 4.480474 4.393011 9.429879 5.578908 48 H 3.434330 5.703754 5.399354 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030442 9.070781 9.022838 7.913543 6.703403 27 C 8.694176 9.600960 9.353260 8.130385 7.046303 28 C 10.076943 10.983910 10.711871 9.467201 8.407671 29 C 10.839560 11.846175 11.700407 10.510419 9.369547 30 C 10.323215 11.429819 11.446943 10.351622 9.121685 31 C 8.969768 10.100248 10.178811 9.135869 7.874096 32 H 7.935229 8.383765 8.106394 7.335167 6.827075 33 H 9.098245 10.062465 10.118087 9.212559 8.154977 34 H 5.102218 5.996367 5.841028 4.723042 3.529153 35 H 6.800780 8.069992 8.397526 7.540877 6.166310 36 H 2.928332 4.248925 5.272122 5.286901 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245270 9.037404 8.658446 7.383505 6.400743 42 H 11.916876 12.912453 12.737794 11.527240 10.408349 43 H 11.054541 12.213348 12.313456 11.264012 10.001442 44 H 7.089062 8.246170 8.555594 7.777349 6.541467 45 H 5.419150 6.518013 6.812559 6.091498 4.901700 46 H 6.433538 7.420458 7.299720 6.144566 4.914765 47 H 6.774000 7.930225 8.086158 7.123693 5.812317 48 H 7.826131 8.928374 8.927830 7.816195 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619005 5.602829 6.421564 7.185115 7.198482 33 H 3.146053 3.667051 4.075632 4.067777 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294858 8.306589 9.594205 10.024419 9.210166 37 H 8.335676 9.140620 10.510382 11.159352 10.518560 38 H 10.050184 10.625920 12.011067 12.843941 12.381478 39 H 8.135187 8.166962 9.449444 10.585154 10.568397 40 H 5.882140 6.108452 7.447387 8.458358 8.302519 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321362 3.651561 4.732838 5.438468 5.221471 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187415 3.923983 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464851 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021869 4.968821 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850472 8.748182 8.540556 5.215073 5.204980 37 H 9.141736 8.398322 9.278422 5.632262 6.814797 38 H 11.035865 9.143814 10.905552 7.020998 8.938996 39 H 9.430093 7.381613 9.485123 5.010792 8.078683 40 H 7.114311 6.455536 7.563537 2.741034 5.624200 41 H 3.368866 5.263983 4.229907 3.170420 4.520191 42 H 3.389600 7.965421 4.834764 6.929700 6.060201 43 H 2.135722 7.988072 4.097727 6.552744 4.572315 44 H 2.805731 5.153782 2.678463 3.641383 2.557891 45 H 4.104094 4.597999 3.787166 2.554564 3.024516 46 H 4.246285 7.404450 6.242964 2.640671 3.062152 47 H 4.424729 8.586368 6.822058 3.872558 2.512546 48 H 3.062971 7.870793 5.724476 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305608 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301483 4.958979 4.305259 0.000000 40 H 4.763250 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802585 10.084128 7.318135 5.417752 42 H 11.087428 12.242493 13.915516 11.560480 9.477012 43 H 9.722764 11.166669 13.133764 11.533028 9.224037 44 H 6.024559 7.104016 9.055569 8.290710 6.096711 45 H 4.825727 5.525547 7.338745 6.660935 4.587003 46 H 5.803483 6.868653 8.445215 6.372342 4.036971 47 H 5.371170 6.958312 8.858504 7.543629 5.157170 48 H 6.700472 8.105881 9.917541 8.081710 5.697189 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393712 6.056790 4.762207 4.403496 47 H 4.891592 6.870749 5.982614 4.904772 4.822385 48 H 3.550468 5.129569 4.542702 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695966521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000026 -0.000003 0.000007 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 0.000000506 0.000000153 2 9 0.000000256 0.000001014 0.000000608 3 9 -0.000000253 0.000000572 0.000000018 4 8 -0.000000091 0.000000022 -0.000000098 5 7 0.000000495 -0.000000131 0.000000452 6 7 0.000000620 -0.000000529 0.000000266 7 7 0.000000825 -0.000000337 0.000000632 8 7 -0.000000202 -0.000000032 -0.000000090 9 7 -0.000000500 -0.000001905 -0.000001100 10 6 0.000000707 -0.000000568 0.000000368 11 6 0.000000809 -0.000000010 0.000000602 12 6 0.000000366 0.000000134 0.000000408 13 6 0.000000057 0.000000319 0.000000180 14 6 -0.000000122 0.000000608 0.000000083 15 6 -0.000000437 0.000000719 -0.000000125 16 6 0.000000030 0.000000266 0.000000069 17 6 -0.000000046 0.000000053 -0.000000044 18 6 -0.000000168 -0.000000122 -0.000000260 19 6 -0.000000169 -0.000001804 -0.000000702 20 6 -0.000000229 -0.000000546 -0.000000342 21 6 -0.000000145 -0.000000727 -0.000000407 22 6 -0.000000251 -0.000001063 -0.000000499 23 6 -0.000000448 -0.000001200 -0.000000794 24 6 -0.000000421 -0.000001078 -0.000000869 25 6 -0.000000369 -0.000000729 -0.000000558 26 6 0.000000012 0.000000565 0.000000297 27 6 -0.000000023 0.000000440 0.000000010 28 6 -0.000000114 0.000000689 0.000000125 29 6 0.000000003 0.000000997 0.000000400 30 6 0.000000208 0.000001093 0.000000457 31 6 0.000000142 0.000000930 0.000000396 32 1 0.000000760 -0.000000915 0.000000323 33 1 0.000000711 0.000000258 0.000000697 34 1 -0.000000135 -0.000000109 -0.000000129 35 1 -0.000000026 0.000000802 0.000000268 36 1 -0.000000023 0.000000032 -0.000000049 37 1 0.000000016 -0.000000600 -0.000000218 38 1 -0.000000087 -0.000001250 -0.000000510 39 1 -0.000000527 -0.000001233 -0.000000855 40 1 -0.000000446 -0.000000574 -0.000000552 41 1 -0.000000175 0.000000191 -0.000000090 42 1 0.000000014 0.000001150 0.000000438 43 1 0.000000269 0.000001342 0.000000705 44 1 0.000000496 0.000000399 0.000000534 45 1 0.000000387 -0.000000004 0.000000359 46 1 -0.000000582 0.000000512 -0.000000309 47 1 -0.000000588 0.000000905 -0.000000167 48 1 -0.000000471 0.000000948 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000040 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.73D-11 DEPred=-6.82D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.15316937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 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0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.450382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976214 6.694760 2 9 0 -1.996083 10.814589 2.800342 3 9 0 2.385687 9.362144 -0.037210 4 8 0 1.081146 8.426675 4.478196 5 7 0 1.112105 11.203154 5.091040 6 7 0 2.121024 10.930785 5.943335 7 7 0 2.693645 12.620114 4.554224 8 7 0 -0.489477 7.380924 6.490346 9 7 0 3.765175 4.212902 11.971177 10 6 0 3.042567 11.805258 5.581960 11 6 0 1.470594 12.207289 4.271791 12 6 0 -0.110448 10.433796 5.115699 13 6 0 -0.055377 9.193663 4.183585 14 6 0 -1.352716 8.342368 4.378582 15 6 0 -1.365401 7.118354 3.455837 16 6 0 -1.475687 7.893878 5.808067 17 6 0 -2.183915 7.277334 8.050171 18 6 0 -0.864557 7.032005 7.769077 19 6 0 2.980335 4.693048 11.260707 20 6 0 0.123025 6.437689 8.679480 21 6 0 -0.115265 6.361015 10.059327 22 6 0 0.815524 5.787455 10.908889 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268775 5.360746 9.012032 25 6 0 1.328229 5.933664 8.171144 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184640 9.290392 1.977407 28 6 0 1.298777 9.721239 0.664974 29 6 0 0.334492 10.506843 0.054051 30 6 0 -0.784002 10.869557 0.796808 31 6 0 -0.896211 10.438667 2.108271 32 1 0 3.999148 11.859991 6.084380 33 1 0 0.817713 12.603262 3.506370 34 1 0 0.899807 7.981501 5.328986 35 1 0 -2.211589 8.976500 4.141965 36 1 0 -2.733923 7.069899 8.956927 37 1 0 -1.029134 6.767894 10.479562 38 1 0 0.623863 5.735079 11.975157 39 1 0 3.197241 4.970113 8.609477 40 1 0 1.519154 5.987793 7.105227 41 1 0 1.957982 8.676797 2.422374 42 1 0 0.457849 10.824873 -0.975032 43 1 0 -1.571147 11.482242 0.371400 44 1 0 -0.941244 11.084626 4.838259 45 1 0 -0.252088 10.109403 6.148108 46 1 0 -0.484082 6.498930 3.637842 47 1 0 -2.259480 6.515998 3.635493 48 1 0 -1.365066 7.426614 2.407471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440876 3.880608 5.595559 2.843480 0.000000 6 N 5.929240 5.180973 6.188505 3.081971 1.348521 7 N 7.626363 5.322554 5.638304 4.493425 2.190254 8 N 2.553723 5.260802 7.402755 2.758478 4.374079 9 N 9.342941 12.683792 13.138456 9.005812 10.160644 10 C 7.209980 5.840105 6.162416 4.059593 2.080916 11 C 6.591064 4.015299 5.244019 3.806221 1.344607 12 C 4.083908 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874932 2.437359 3.842791 15 C 3.712602 3.806519 5.595233 2.956774 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261702 17 C 1.713114 6.333100 9.520159 4.973993 5.918806 18 C 2.540691 6.346386 8.771075 4.069492 5.336437 19 C 8.183347 11.567877 12.239157 7.971784 9.161689 20 C 3.979761 7.629688 9.468514 4.746035 6.046887 21 C 4.695409 8.721506 10.825968 6.070203 7.045326 22 C 6.069393 9.946142 11.621570 6.956281 7.953938 23 C 6.759369 10.210734 11.200747 6.758589 7.995042 24 C 6.292595 9.301532 9.895131 5.600540 7.130623 25 C 4.977807 7.982480 8.958223 4.462512 6.107477 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588037 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601522 1.352775 4.066060 3.684372 3.676233 32 H 7.996723 6.915242 6.805612 4.783537 3.123007 33 H 6.773473 3.408119 5.051766 4.296245 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355215 4.111651 36 H 2.447842 7.243663 10.599967 6.037766 6.842574 37 H 4.419287 8.733908 11.357536 6.574285 7.300178 38 H 6.766170 10.809383 12.671092 7.978610 8.805072 39 H 7.118206 9.740358 9.732098 5.787327 7.455065 40 H 4.921864 7.361174 7.946793 3.611272 5.605589 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147537 2.310566 6.148627 3.359228 2.072242 45 H 3.493719 3.840097 6.765679 2.719870 2.043210 46 H 4.204664 4.648921 5.471707 2.621514 5.175841 47 H 3.462411 4.386883 6.570150 3.939621 5.954464 48 H 4.608779 3.468559 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428837 0.000000 9 N 9.174316 11.262353 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949278 0.000000 11 C 2.201495 1.321381 5.661948 11.333837 2.085490 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294091 4.408521 2.965740 10.002559 4.286390 14 C 4.605999 5.890925 2.475703 10.044541 5.723482 15 C 5.733885 6.924714 3.169295 10.357387 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026522 8.034770 2.305407 7.756076 7.342362 18 C 5.239038 7.363630 1.377528 6.858528 6.544696 19 C 8.241494 10.387371 6.482331 1.162447 9.101405 20 C 5.627292 7.864363 2.461130 5.389824 6.850486 21 C 6.544095 8.796161 3.730667 4.829842 7.723892 22 C 7.267386 9.518105 4.875007 3.508292 8.339655 23 C 7.187712 9.398176 5.085758 2.591224 8.166572 24 C 6.361137 8.529419 4.248291 3.509031 7.341381 25 C 5.528370 7.723670 2.867699 4.831147 6.642172 26 C 4.020008 4.364046 4.422004 11.336533 4.649139 27 C 4.392754 4.472598 5.178354 11.502848 4.771713 28 C 5.477243 5.047316 6.527625 12.816206 5.617890 29 C 6.168881 5.503006 7.202513 13.906875 6.291051 30 C 5.910132 5.410791 6.683837 13.779426 6.198052 31 C 4.904447 4.860912 5.358899 12.560477 5.426607 32 H 2.100158 2.150233 6.354101 9.653347 1.081882 33 H 3.230263 2.148815 6.155133 12.277566 3.145609 34 H 3.250704 5.033373 1.907763 8.156677 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896281 8.924527 3.349372 7.712744 8.196454 37 H 6.915961 9.122346 4.071963 5.633675 8.120363 38 H 8.100601 10.332374 5.833651 3.490685 9.141672 39 H 6.617867 8.673015 4.888212 3.492413 7.477231 40 H 5.113259 7.202411 2.520614 5.645558 6.203550 41 H 4.183803 4.542657 4.921152 10.694483 4.576743 42 H 7.116261 6.228511 8.275873 14.908417 7.115903 43 H 6.706914 6.081054 7.445288 14.692667 6.967111 44 H 3.259194 3.956111 4.080550 10.965832 4.116205 45 H 2.519576 4.185867 2.760086 9.209520 3.748493 46 H 5.634112 6.957485 2.985754 9.629464 6.661379 47 H 6.633649 7.914401 3.468601 10.539655 7.738004 48 H 6.077365 6.932108 4.175956 11.318648 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787494 2.541779 1.563911 0.000000 15 C 5.882678 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206666 4.782639 4.811806 3.912257 4.669383 18 C 6.668395 4.379643 4.264187 3.667534 4.343079 19 C 10.372467 8.959366 8.919458 8.913838 9.256539 20 C 7.384575 5.359470 5.276391 4.929842 5.474044 21 C 8.377913 6.405234 6.523176 6.142305 6.763318 22 C 9.257129 7.483780 7.588837 7.339875 7.878814 23 C 9.254693 7.671057 7.620573 7.537462 7.927700 24 C 8.365531 6.824804 6.588386 6.593491 6.867876 25 C 7.388070 5.626431 5.333159 5.231907 5.558170 26 C 3.299404 2.514435 1.523585 2.534723 2.994948 27 C 3.722131 3.582388 2.532631 3.619746 3.661449 28 C 4.383959 4.722564 3.806927 4.766822 4.654221 29 C 4.687385 5.081692 4.350804 5.121835 5.093491 30 C 4.352957 4.392765 3.848346 4.420319 4.634650 31 C 3.662050 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584169 4.860734 5.903622 34 H 4.393261 2.660800 1.921889 2.471306 3.063474 35 H 4.900339 2.736176 2.167520 1.093514 2.153953 36 H 8.125345 5.740510 5.871097 4.948551 5.668967 37 H 8.623924 6.561543 6.817029 6.309171 7.040498 38 H 10.096944 8.346814 8.551711 8.271201 8.857168 39 H 8.612406 7.280050 6.928667 7.069278 7.210592 40 H 6.834679 5.136221 4.614406 4.607196 4.787157 41 H 4.015254 3.823539 2.724450 3.859963 3.813354 42 H 5.519591 6.129675 5.434664 6.172695 6.057650 43 H 4.999093 5.073584 4.697649 5.095491 5.347860 44 H 2.719966 1.091225 2.188401 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066961 4.219815 2.782663 2.168291 1.092490 47 H 6.834407 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282113 6.756334 27 C 4.868423 7.230354 6.545453 10.513788 7.360891 28 C 6.122770 8.523083 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545984 12.899218 9.539432 30 C 5.869056 8.214322 7.959009 12.720561 9.088491 31 C 4.527719 6.852618 6.606896 11.480715 7.760635 32 H 6.766108 7.943258 7.057144 8.899293 7.152639 33 H 5.721520 7.617178 7.213848 11.286193 8.078240 34 H 2.424906 4.172534 3.157304 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825983 2.737698 2.728291 4.581595 2.162591 38 H 6.863054 5.066329 4.646345 2.673804 3.406756 39 H 6.183247 5.881576 4.632049 2.674478 3.407269 40 H 3.779531 4.033430 2.685732 4.591234 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622580 13.916735 10.609859 43 H 6.514816 8.776118 8.661957 13.615658 9.866202 44 H 3.377429 5.133817 5.001930 9.873139 6.122227 45 H 2.553698 3.920511 3.531718 8.119367 4.475493 46 H 2.763881 4.792076 4.182826 8.565715 5.078430 47 H 2.689417 4.480482 4.393016 9.429883 5.578913 48 H 3.434331 5.703758 5.399356 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030425 9.070766 9.022837 7.913557 6.703418 27 C 8.694160 9.600947 9.353259 8.130400 7.046319 28 C 10.076929 10.983897 10.711871 9.467216 8.407686 29 C 10.839544 11.846161 11.700407 10.510432 9.369561 30 C 10.323198 11.429804 11.446942 10.351635 9.121699 31 C 8.969750 10.100232 10.178809 9.135881 7.874110 32 H 7.935196 8.383737 8.106408 7.335225 6.827133 33 H 9.098205 10.062431 10.118089 9.212596 8.155015 34 H 5.102203 5.996354 5.841027 4.723056 3.529170 35 H 6.800773 8.069987 8.397525 7.540881 6.166315 36 H 2.928340 4.248929 5.272118 5.286892 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245256 9.037392 8.658447 7.383521 6.400760 42 H 11.916861 12.912440 12.737793 11.527254 10.408363 43 H 11.054523 12.213332 12.313454 11.264024 10.001455 44 H 7.089026 8.246138 8.555585 7.777364 6.541485 45 H 5.419111 6.517980 6.812550 6.091514 4.901721 46 H 6.433546 7.420465 7.299720 6.144559 4.914756 47 H 6.774017 7.930240 8.086161 7.123683 5.812305 48 H 7.826136 8.928378 8.927830 7.816190 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602814 6.421544 7.185094 7.198465 33 H 3.146070 3.667079 4.075660 4.067797 3.593459 34 H 3.193408 3.609349 4.993884 5.875532 5.631760 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335645 9.140592 10.510355 11.159324 10.518529 38 H 10.050161 10.625898 12.011046 12.843918 12.381455 39 H 8.135212 8.166990 9.449471 10.585179 10.568421 40 H 5.882173 6.108485 7.447419 8.458388 8.302547 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651566 4.732844 5.438473 5.221475 47 H 4.004154 4.723184 5.635490 5.956700 5.402652 48 H 2.662884 3.187416 3.923985 4.232599 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021874 4.968837 0.000000 35 H 2.829145 7.117637 4.768024 3.475605 0.000000 36 H 7.850470 8.748186 8.540538 5.215071 5.204980 37 H 9.141704 8.398255 9.278349 5.632237 6.814784 38 H 11.035842 9.143760 10.905497 7.020979 8.938987 39 H 9.430117 7.381706 9.485189 5.010816 8.078691 40 H 7.114340 6.455634 7.563611 2.741075 5.624210 41 H 3.368866 5.263969 4.229938 3.170420 4.520192 42 H 3.389600 7.965399 4.834784 6.929700 6.060201 43 H 2.135722 7.988055 4.097728 6.552745 4.572316 44 H 2.805732 5.153783 2.678454 3.641382 2.557889 45 H 4.104095 4.598003 3.787161 2.554563 3.024520 46 H 4.246288 7.404450 6.242982 2.640670 3.062152 47 H 4.424731 8.586369 6.822065 3.872559 2.512544 48 H 3.062973 7.870787 5.724489 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305630 0.000000 38 H 4.708098 2.456809 0.000000 39 H 6.301471 4.958980 4.305259 0.000000 40 H 4.763236 4.299822 4.957987 2.472735 0.000000 41 H 8.203443 8.802560 10.084109 7.318163 5.417788 42 H 11.087428 12.242464 13.915494 11.560506 9.477041 43 H 9.722762 11.166638 13.133740 11.533051 9.224064 44 H 6.024546 7.103956 9.055524 8.290742 6.096753 45 H 4.825718 5.525484 7.338698 6.660969 4.587052 46 H 5.803487 6.868665 8.445226 6.372329 4.036951 47 H 5.371179 6.958339 8.858526 7.543612 5.157143 48 H 6.700477 8.105888 9.917547 8.081703 5.697178 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194097 6.082348 1.772484 0.000000 46 H 3.490580 6.393717 6.056794 4.762206 4.403496 47 H 4.891595 6.870751 5.982616 4.904769 4.822387 48 H 3.550469 5.129572 4.542706 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695339581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000035 0.000005 -0.000011 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 0.000000474 0.000000160 2 9 0.000000352 0.000000978 0.000000583 3 9 -0.000000206 0.000000553 -0.000000023 4 8 -0.000000095 0.000000016 -0.000000044 5 7 0.000000663 -0.000000120 0.000000464 6 7 0.000000426 -0.000000387 0.000000316 7 7 0.000000893 -0.000000336 0.000000513 8 7 -0.000000106 -0.000000003 -0.000000204 9 7 -0.000000417 -0.000001978 -0.000001026 10 6 0.000000747 -0.000000666 0.000000429 11 6 0.000000548 -0.000000088 0.000000601 12 6 0.000000448 0.000000228 0.000000349 13 6 0.000000038 0.000000315 0.000000126 14 6 -0.000000120 0.000000502 0.000000104 15 6 -0.000000488 0.000000778 -0.000000134 16 6 -0.000000308 0.000000408 -0.000000008 17 6 -0.000000109 0.000000096 -0.000000041 18 6 -0.000000131 -0.000000194 -0.000000118 19 6 -0.000000544 -0.000001525 -0.000001034 20 6 -0.000000187 -0.000000547 -0.000000420 21 6 -0.000000099 -0.000000773 -0.000000323 22 6 -0.000000164 -0.000001136 -0.000000558 23 6 -0.000000257 -0.000001326 -0.000000704 24 6 -0.000000410 -0.000001070 -0.000000622 25 6 -0.000000372 -0.000000686 -0.000000543 26 6 0.000000066 0.000000551 0.000000144 27 6 -0.000000175 0.000000469 0.000000154 28 6 -0.000000092 0.000000663 0.000000159 29 6 0.000000053 0.000000990 0.000000326 30 6 0.000000094 0.000001113 0.000000602 31 6 0.000000172 0.000000844 0.000000488 32 1 0.000000793 -0.000000913 0.000000350 33 1 0.000000775 0.000000265 0.000000723 34 1 -0.000000125 -0.000000091 -0.000000154 35 1 0.000000032 0.000000798 0.000000281 36 1 -0.000000095 0.000000019 -0.000000028 37 1 -0.000000020 -0.000000659 -0.000000214 38 1 -0.000000134 -0.000001279 -0.000000554 39 1 -0.000000540 -0.000001179 -0.000000877 40 1 -0.000000401 -0.000000555 -0.000000555 41 1 -0.000000217 0.000000218 -0.000000098 42 1 0.000000016 0.000001166 0.000000388 43 1 0.000000255 0.000001361 0.000000669 44 1 0.000000524 0.000000380 0.000000618 45 1 0.000000408 0.000000002 0.000000300 46 1 -0.000000569 0.000000514 -0.000000311 47 1 -0.000000560 0.000000898 -0.000000182 48 1 -0.000000469 0.000000913 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000570 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 0.000000041 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 4.55D-11 DEPred=-1.45D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.72142717D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53886 -0.00000 0.00000 -0.00002 -0.00002 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.762877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976220 6.694766 2 9 0 -1.996084 10.814594 2.800342 3 9 0 2.385675 9.362127 -0.037217 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112114 11.203153 5.091038 6 7 0 2.121021 10.930789 5.943348 7 7 0 2.693674 12.620087 4.554213 8 7 0 -0.489479 7.380934 6.490351 9 7 0 3.765180 4.212907 11.971175 10 6 0 3.042576 11.805246 5.581967 11 6 0 1.470621 12.207270 4.271775 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365410 7.118362 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183917 7.277337 8.050174 18 6 0 -0.864559 7.032009 7.769080 19 6 0 2.980339 4.693053 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115289 6.360963 10.059322 22 6 0 0.815501 5.787405 10.908883 23 6 0 2.015230 5.282802 10.387685 24 6 0 2.268801 5.360803 9.012039 25 6 0 1.328252 5.933719 8.171152 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298768 9.721228 0.664969 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999153 11.859979 6.084397 33 1 0 0.817753 12.603236 3.506340 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976511 4.141971 36 1 0 -2.733927 7.069901 8.956929 37 1 0 -1.029179 6.767798 10.479554 38 1 0 0.623821 5.734986 11.975145 39 1 0 3.197286 4.970211 8.609488 40 1 0 1.519197 5.987887 7.105241 41 1 0 1.957974 8.676790 2.422371 42 1 0 0.457839 10.824859 -0.975039 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941236 11.084638 4.838254 45 1 0 -0.252089 10.109414 6.148105 46 1 0 -0.484091 6.498937 3.637845 47 1 0 -2.259489 6.516006 3.635504 48 1 0 -1.365079 7.426620 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915342 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440882 3.880614 5.595564 2.843474 0.000000 6 N 5.929236 5.180979 6.188530 3.081977 1.348521 7 N 7.626370 5.322565 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138453 9.005811 10.160639 10 C 7.209979 5.840114 6.162433 4.059587 2.080916 11 C 6.591075 4.015309 5.244004 3.806202 1.344607 12 C 4.083916 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712597 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333104 9.520158 4.973995 5.918813 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239155 7.971783 9.161685 20 C 3.979761 7.629691 9.468513 4.746036 6.046888 21 C 4.695408 8.721526 10.825982 6.070221 7.045365 22 C 6.069392 9.946159 11.621582 6.956296 7.953970 23 C 6.759370 10.210737 11.200746 6.758589 7.995039 24 C 6.292598 9.301520 9.895114 5.600522 7.130585 25 C 4.977809 7.982466 8.958205 4.462492 6.107435 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945469 5.144012 30 C 6.921815 2.342287 3.607605 4.795735 4.706061 31 C 5.601525 1.352775 4.066060 3.684372 3.676239 32 H 7.996719 6.915252 6.805639 4.783535 3.123007 33 H 6.773491 3.408130 5.051729 4.296221 2.134982 34 H 4.098490 4.775625 5.736730 0.977193 3.237391 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243667 10.599966 6.037768 6.842581 37 H 4.419284 8.733944 11.357563 6.574316 7.300248 38 H 6.766167 10.809409 12.671113 7.978633 8.805124 39 H 7.118210 9.740333 9.732067 5.787296 7.454999 40 H 4.921869 7.361145 7.946759 3.611226 5.605509 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363313 2.554622 4.507585 5.765148 5.436251 44 H 4.147552 2.310566 6.148625 3.359227 2.072243 45 H 3.493725 3.840093 6.765681 2.719871 2.043209 46 H 4.204661 4.648918 5.471700 2.621515 5.175838 47 H 3.462403 4.386882 6.570146 3.939622 5.954463 48 H 4.608775 3.468555 4.877588 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428827 0.000000 9 N 9.174306 11.262332 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949258 0.000000 11 C 2.201495 1.321381 5.661942 11.333825 2.085491 12 C 2.431346 3.599747 3.369475 10.035817 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924707 3.169295 10.357388 6.776255 16 C 4.709288 6.425940 1.304314 8.888203 5.980349 17 C 6.026519 8.034776 2.305407 7.756077 7.342360 18 C 5.239034 7.363627 1.377528 6.858529 6.544690 19 C 8.241485 10.387352 6.482332 1.162447 9.101386 20 C 5.627286 7.864357 2.461130 5.389824 6.850477 21 C 6.544130 8.796199 3.730672 4.829841 7.723926 22 C 7.267415 9.518136 4.875011 3.508292 8.339683 23 C 7.187704 9.398161 5.085758 2.591224 8.166556 24 C 6.361089 8.529358 4.248288 3.509031 7.341320 25 C 5.528319 7.723610 2.867695 4.831147 6.642110 26 C 4.020022 4.364045 4.422004 11.336532 4.649148 27 C 4.392774 4.472591 5.178353 11.502846 4.771725 28 C 5.477265 5.047313 6.527624 12.816204 5.617907 29 C 6.168901 5.503011 7.202512 13.906874 6.291070 30 C 5.910148 5.410800 6.683837 13.779426 6.198068 31 C 4.904460 4.860919 5.358900 12.560478 5.426619 32 H 2.100158 2.150233 6.354089 9.653321 1.081882 33 H 3.230263 2.148814 6.155129 12.277556 3.145609 34 H 3.250703 5.033355 1.907763 8.156677 4.390496 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896278 8.924535 3.349373 7.712748 8.196453 37 H 6.916027 9.122423 4.071972 5.633674 8.120434 38 H 8.100651 10.332431 5.833656 3.490685 9.141726 39 H 6.617790 8.672917 4.888207 3.492413 7.477133 40 H 5.113167 7.202307 2.520604 5.645557 6.203444 41 H 4.183823 4.542642 4.921151 10.694480 4.576751 42 H 7.116283 6.228518 8.275873 14.908416 7.115923 43 H 6.706928 6.081069 7.445289 14.692668 6.967128 44 H 3.259191 3.956116 4.080556 10.965838 4.116206 45 H 2.519570 4.185867 2.760089 9.209527 3.748490 46 H 5.634117 6.957471 2.985755 9.629466 6.661375 47 H 6.633650 7.914395 3.468600 10.539654 7.738002 48 H 6.077374 6.932103 4.175957 11.318649 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206676 4.782649 4.811809 3.912256 4.669378 18 C 6.668398 4.379652 4.264190 3.667535 4.343077 19 C 10.372456 8.959370 8.919459 8.913839 9.256539 20 C 7.384574 5.359478 5.276394 4.929842 5.474043 21 C 8.377953 6.405271 6.523196 6.142311 6.763311 22 C 9.257162 7.483811 7.588854 7.339880 7.878808 23 C 9.254686 7.671062 7.620575 7.537463 7.927700 24 C 8.365483 6.824782 6.588372 6.593487 6.867882 25 C 7.388021 5.626405 5.333142 5.231902 5.558177 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420318 4.634647 31 C 3.662052 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393245 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125358 5.740520 5.871100 4.948550 5.668962 37 H 8.624000 6.561605 6.817064 6.309182 7.040487 38 H 10.097001 8.346861 8.551737 8.271209 8.857158 39 H 8.612325 7.280009 6.928639 7.069270 7.210603 40 H 6.834589 5.136166 4.614368 4.607186 4.787173 41 H 4.015233 3.823539 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347857 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282113 6.756336 27 C 4.868423 7.230354 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214324 7.959011 12.720561 9.088493 31 C 4.527719 6.852622 6.606898 11.480716 7.760638 32 H 6.766101 7.943251 7.057134 8.899268 7.152625 33 H 5.721522 7.617195 7.213855 11.286184 8.078242 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033439 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609860 43 H 6.514816 8.776122 8.661960 13.615659 9.866204 44 H 3.377437 5.133832 5.001942 9.873146 6.122239 45 H 2.553699 3.920522 3.531728 8.119374 4.475503 46 H 2.763882 4.792072 4.182825 8.565716 5.078429 47 H 2.689415 4.480473 4.393010 9.429880 5.578908 48 H 3.434330 5.703754 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030443 9.070781 9.022838 7.913541 6.703401 27 C 8.694176 9.600961 9.353259 8.130383 7.046301 28 C 10.076944 10.983911 10.711870 9.467199 8.407669 29 C 10.839561 11.846176 11.700407 10.510417 9.369545 30 C 10.323216 11.429820 11.446943 10.351620 9.121683 31 C 8.969769 10.100248 10.178811 9.135867 7.874095 32 H 7.935227 8.383761 8.106386 7.335155 6.827065 33 H 9.098247 10.062465 10.118084 9.212552 8.154971 34 H 5.102219 5.996367 5.841028 4.723041 3.529151 35 H 6.800780 8.069993 8.397526 7.540877 6.166310 36 H 2.928332 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037405 8.658445 7.383503 6.400741 42 H 11.916877 12.912454 12.737793 11.527238 10.408347 43 H 11.054542 12.213348 12.313456 11.264010 10.001441 44 H 7.089065 8.246172 8.555594 7.777346 6.541465 45 H 5.419153 6.518015 6.812559 6.091495 4.901697 46 H 6.433538 7.420458 7.299721 6.144568 4.914767 47 H 6.773999 7.930224 8.086158 7.123695 5.812319 48 H 7.826131 8.928374 8.927831 7.816196 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421568 7.185119 7.198486 33 H 3.146050 3.667046 4.075627 4.067774 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294858 8.306589 9.594205 10.024419 9.210167 37 H 8.335678 9.140622 10.510385 11.159355 10.518562 38 H 10.050186 10.625921 12.011069 12.843942 12.381480 39 H 8.135184 8.166959 9.449441 10.585151 10.568394 40 H 5.882137 6.108448 7.447384 8.458355 8.302516 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321361 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187415 3.923983 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021867 4.968818 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850472 8.748179 8.540559 5.215073 5.204980 37 H 9.141738 8.398323 9.278428 5.632264 6.814798 38 H 11.035867 9.143813 10.905555 7.020999 8.938996 39 H 9.430091 7.381597 9.485113 5.010790 8.078682 40 H 7.114308 6.455522 7.563528 2.741030 5.624199 41 H 3.368866 5.263985 4.229902 3.170420 4.520191 42 H 3.389600 7.965426 4.834761 6.929700 6.060201 43 H 2.135722 7.988076 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024515 46 H 4.246284 7.404449 6.242961 2.640671 3.062152 47 H 4.424729 8.586367 6.822057 3.872559 2.512546 48 H 3.062970 7.870793 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802587 10.084130 7.318131 5.417748 42 H 11.087428 12.242495 13.915517 11.560477 9.477009 43 H 9.722764 11.166671 13.133766 11.533025 9.224035 44 H 6.024562 7.104022 9.055573 8.290706 6.096707 45 H 4.825728 5.525552 7.338749 6.660931 4.586998 46 H 5.803483 6.868652 8.445215 6.372344 4.036974 47 H 5.371169 6.958310 8.858503 7.543632 5.157174 48 H 6.700471 8.105881 9.917541 8.081712 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393711 6.056789 4.762208 4.403496 47 H 4.891592 6.870749 5.982614 4.904773 4.822385 48 H 3.550469 5.129568 4.542702 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696743688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000037 -0.000006 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3146 1518. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000000504 0.000000152 2 9 0.000000217 0.000001023 0.000000633 3 9 -0.000000295 0.000000585 0.000000055 4 8 -0.000000064 0.000000030 -0.000000138 5 7 0.000000317 -0.000000026 0.000000293 6 7 0.000000890 -0.000000684 0.000000504 7 7 0.000000575 -0.000000507 0.000000701 8 7 -0.000000129 -0.000000071 -0.000000015 9 7 -0.000000400 -0.000001964 -0.000001008 10 6 0.000000698 -0.000000436 0.000000242 11 6 0.000001115 0.000000231 0.000000500 12 6 0.000000256 0.000000006 0.000000401 13 6 0.000000084 0.000000279 0.000000236 14 6 -0.000000105 0.000000620 0.000000064 15 6 -0.000000430 0.000000700 -0.000000126 16 6 -0.000000053 0.000000318 -0.000000013 17 6 0.000000001 0.000000057 -0.000000078 18 6 -0.000000234 -0.000000147 -0.000000171 19 6 -0.000000533 -0.000001591 -0.000001034 20 6 -0.000000249 -0.000000528 -0.000000342 21 6 -0.000000119 -0.000000733 -0.000000376 22 6 -0.000000057 -0.000001138 -0.000000563 23 6 -0.000000335 -0.000001267 -0.000000676 24 6 -0.000000445 -0.000001105 -0.000000676 25 6 -0.000000307 -0.000000778 -0.000000525 26 6 -0.000000008 0.000000569 0.000000365 27 6 0.000000078 0.000000418 -0.000000078 28 6 -0.000000130 0.000000715 0.000000079 29 6 -0.000000007 0.000000981 0.000000456 30 6 0.000000282 0.000001078 0.000000379 31 6 0.000000091 0.000000995 0.000000331 32 1 0.000000721 -0.000000937 0.000000327 33 1 0.000000701 0.000000213 0.000000737 34 1 -0.000000156 -0.000000114 -0.000000110 35 1 -0.000000043 0.000000811 0.000000269 36 1 -0.000000000 0.000000034 -0.000000057 37 1 0.000000005 -0.000000580 -0.000000227 38 1 -0.000000105 -0.000001229 -0.000000551 39 1 -0.000000571 -0.000001219 -0.000000870 40 1 -0.000000461 -0.000000570 -0.000000580 41 1 -0.000000172 0.000000184 -0.000000072 42 1 0.000000010 0.000001143 0.000000462 43 1 0.000000270 0.000001335 0.000000721 44 1 0.000000484 0.000000425 0.000000505 45 1 0.000000387 -0.000000011 0.000000421 46 1 -0.000000578 0.000000510 -0.000000306 47 1 -0.000000592 0.000000910 -0.000000161 48 1 -0.000000470 0.000000960 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000064 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.36D-11 DEPred=-1.76D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.05591620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.093265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976218 6.694761 2 9 0 -1.996083 10.814586 2.800341 3 9 0 2.385693 9.362148 -0.037207 4 8 0 1.081148 8.426675 4.478197 5 7 0 1.112101 11.203158 5.091039 6 7 0 2.121026 10.930789 5.943327 7 7 0 2.693632 12.620128 4.554222 8 7 0 -0.489476 7.380922 6.490346 9 7 0 3.765169 4.212890 11.971176 10 6 0 3.042562 11.805269 5.581952 11 6 0 1.470581 12.207298 4.271793 12 6 0 -0.110449 10.433794 5.115700 13 6 0 -0.055376 9.193662 4.183585 14 6 0 -1.352714 8.342365 4.378581 15 6 0 -1.365396 7.118351 3.455837 16 6 0 -1.475685 7.893876 5.808067 17 6 0 -2.183913 7.277338 8.050172 18 6 0 -0.864556 7.032006 7.769078 19 6 0 2.980331 4.693039 11.260706 20 6 0 0.123025 6.437687 8.679481 21 6 0 -0.115258 6.361029 10.059329 22 6 0 0.815530 5.787467 10.908892 23 6 0 2.015224 5.282793 10.387685 24 6 0 2.268765 5.360725 9.012029 25 6 0 1.328221 5.933646 8.171142 26 6 0 0.068234 9.646935 2.734249 27 6 0 1.184643 9.290394 1.977409 28 6 0 1.298781 9.721242 0.664976 29 6 0 0.334496 10.506845 0.054052 30 6 0 -0.784000 10.869556 0.796808 31 6 0 -0.896209 10.438665 2.108271 32 1 0 3.999145 11.860004 6.084368 33 1 0 0.817695 12.603272 3.506377 34 1 0 0.899809 7.981500 5.328986 35 1 0 -2.211587 8.976496 4.141963 36 1 0 -2.733921 7.069905 8.956929 37 1 0 -1.029119 6.767923 10.479566 38 1 0 0.623875 5.735103 11.975161 39 1 0 3.197225 4.970078 8.609472 40 1 0 1.519140 5.987763 7.105223 41 1 0 1.957986 8.676801 2.422376 42 1 0 0.457853 10.824875 -0.975031 43 1 0 -1.571146 11.482241 0.371400 44 1 0 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6.333097 9.520159 4.973993 5.918804 18 C 2.540691 6.346385 8.771075 4.069492 5.336439 19 C 8.183346 11.567878 12.239159 7.971785 9.161698 20 C 3.979761 7.629688 9.468515 4.746036 6.046892 21 C 4.695409 8.721501 10.825965 6.070199 7.045320 22 C 6.069393 9.946139 11.621567 6.956278 7.953934 23 C 6.759369 10.210735 11.200749 6.758590 7.995050 24 C 6.292594 9.301537 9.895137 5.600546 7.130642 25 C 4.977806 7.982485 8.958229 4.462520 6.107496 26 C 5.260602 2.372589 3.623905 2.357199 3.010971 27 C 6.418347 3.621795 2.346560 2.647766 3.654945 28 C 7.588036 4.075698 1.342902 4.032856 4.671291 29 C 7.834917 3.615025 2.350759 4.945468 5.144002 30 C 6.921812 2.342287 3.607604 4.795735 4.706050 31 C 5.601520 1.352775 4.066060 3.684372 3.676230 32 H 7.996724 6.915237 6.805600 4.783539 3.123007 33 H 6.773463 3.408112 5.051780 4.296255 2.134982 34 H 4.098490 4.775627 5.736730 0.977193 3.237401 35 H 2.843254 2.285818 6.224883 3.355215 4.111651 36 H 2.447843 7.243660 10.599967 6.037766 6.842570 37 H 4.419288 8.733899 11.357529 6.574277 7.300162 38 H 6.766170 10.809377 12.671087 7.978604 8.805062 39 H 7.118205 9.740366 9.732108 5.787338 7.455093 40 H 4.921862 7.361183 7.946804 3.611287 5.605619 41 H 6.555468 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502814 2.595313 5.989788 6.112965 43 H 7.363308 2.554621 4.507585 5.765148 5.436239 44 H 4.147528 2.310567 6.148629 3.359228 2.072242 45 H 3.493715 3.840099 6.765678 2.719869 2.043211 46 H 4.204667 4.648922 5.471710 2.621513 5.175842 47 H 3.462416 4.386883 6.570151 3.939621 5.954464 48 H 4.608782 3.468560 4.877591 3.357375 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440215 6.428844 0.000000 9 N 9.174330 11.262373 7.627446 0.000000 10 C 1.320809 1.357195 5.733701 9.949299 0.000000 11 C 2.201495 1.321381 5.661953 11.333851 2.085490 12 C 2.431348 3.599747 3.369472 10.035817 3.469844 13 C 3.294090 4.408524 2.965740 10.002560 4.286390 14 C 4.606000 5.890926 2.475702 10.044540 5.723483 15 C 5.733884 6.924717 3.169293 10.357383 6.776257 16 C 4.709296 6.425946 1.304314 8.888201 5.980358 17 C 6.026525 8.034769 2.305408 7.756075 7.342364 18 C 5.239044 7.363634 1.377528 6.858527 6.544703 19 C 8.241508 10.387389 6.482330 1.162447 9.101424 20 C 5.627300 7.864372 2.461130 5.389823 6.850497 21 C 6.544093 8.796157 3.730665 4.829841 7.723890 22 C 7.267387 9.518106 4.875006 3.508292 8.339658 23 C 7.187724 9.398192 5.085757 2.591224 8.166590 24 C 6.361162 8.529448 4.248291 3.509031 7.341413 25 C 5.528395 7.723698 2.867701 4.831146 6.642201 26 C 4.020003 4.364046 4.422004 11.336534 4.649134 27 C 4.392746 4.472599 5.178355 11.502849 4.771708 28 C 5.477233 5.047315 6.527626 12.816207 5.617882 29 C 6.168872 5.503001 7.202513 13.906877 6.291042 30 C 5.910125 5.410784 6.683837 13.779428 6.198043 31 C 4.904442 4.860907 5.358900 12.560478 5.426600 32 H 2.100158 2.150233 6.354111 9.653372 1.081882 33 H 3.230263 2.148814 6.155137 12.277578 3.145609 34 H 3.250707 5.033382 1.907764 8.156678 4.390512 35 H 5.082884 6.124311 3.320606 10.941213 6.138535 36 H 6.896284 8.924524 3.349372 7.712742 8.196456 37 H 6.915948 9.122328 4.071960 5.633675 8.120349 38 H 8.100595 10.332366 5.833649 3.490685 9.141667 39 H 6.617901 8.673058 4.888214 3.492412 7.477275 40 H 5.113295 7.202451 2.520616 5.645557 6.203591 41 H 4.183796 4.542662 4.921154 10.694484 4.576739 42 H 7.116252 6.228506 8.275874 14.908419 7.115892 43 H 6.706907 6.081046 7.445289 14.692669 6.967102 44 H 3.259195 3.956109 4.080548 10.965834 4.116205 45 H 2.519579 4.185867 2.760087 9.209521 3.748495 46 H 5.634112 6.957491 2.985751 9.629459 6.661381 47 H 6.633649 7.914403 3.468599 10.539651 7.738005 48 H 6.077363 6.932109 4.175955 11.318644 6.976898 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379102 1.552353 0.000000 14 C 4.787494 2.541779 1.563911 0.000000 15 C 5.882681 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965540 2.519060 1.503228 2.479231 17 C 7.206662 4.782635 4.811804 3.912257 4.669385 18 C 6.668397 4.379641 4.264187 3.667534 4.343079 19 C 10.372479 8.959369 8.919459 8.913837 9.256535 20 C 7.384580 5.359470 5.276391 4.929842 5.474043 21 C 8.377907 6.405225 6.523171 6.142303 6.763319 22 C 9.257127 7.483773 7.588833 7.339873 7.878814 23 C 9.254704 7.671058 7.620574 7.537461 7.927697 24 C 8.365555 6.824813 6.588392 6.593492 6.867870 25 C 7.388092 5.626441 5.333166 5.231908 5.558165 26 C 3.299406 2.514435 1.523585 2.534723 2.994949 27 C 3.722136 3.582388 2.532631 3.619747 3.661450 28 C 4.383962 4.722564 3.806927 4.766822 4.654223 29 C 4.687384 5.081692 4.350804 5.121835 5.093492 30 C 4.352954 4.392765 3.848347 4.420319 4.634651 31 C 3.662047 3.108388 2.562023 3.123648 3.613939 32 H 3.130444 4.456586 5.211669 6.627661 7.626975 33 H 1.081165 2.856222 3.584174 4.860734 5.903625 34 H 4.393269 2.660801 1.921889 2.471306 3.063473 35 H 4.900337 2.736177 2.167520 1.093514 2.153953 36 H 8.125339 5.740505 5.871095 4.948551 5.668970 37 H 8.623905 6.561526 6.817020 6.309168 7.040500 38 H 10.096935 8.346804 8.551705 8.271199 8.857169 39 H 8.612440 7.280066 6.928676 7.069279 7.210585 40 H 6.834713 5.136240 4.614418 4.607198 4.787148 41 H 4.015261 3.823539 2.724450 3.859964 3.813355 42 H 5.519590 6.129675 5.434664 6.172695 6.057652 43 H 4.999088 5.073584 4.697649 5.095491 5.347861 44 H 2.719964 1.091225 2.188400 2.810797 4.221646 45 H 3.299897 1.091403 2.176379 2.732220 4.175424 46 H 6.066966 4.219815 2.782663 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862724 4.236945 2.827070 2.173484 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735160 6.607234 5.696085 0.000000 20 C 3.594632 2.534365 1.468797 4.227377 0.000000 21 C 4.719493 3.025834 2.501382 3.715933 1.402368 22 C 5.975369 4.403255 3.772267 2.451103 2.423349 23 C 6.322745 5.203358 4.267316 1.428777 2.798600 24 C 5.541041 4.942158 3.762421 2.451260 2.423765 25 C 4.157946 3.762343 2.485221 3.716716 1.401771 26 C 3.860733 6.240688 5.749561 10.282114 6.756334 27 C 4.868424 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523083 7.898119 11.848204 8.740505 29 C 6.573663 8.983876 8.545984 12.899219 9.539433 30 C 5.869055 8.214321 7.959009 12.720562 9.088491 31 C 4.527718 6.852617 6.606895 11.480716 7.760635 32 H 6.766113 7.943263 7.057153 8.899317 7.152653 33 H 5.721519 7.617171 7.213847 11.286204 8.078243 34 H 2.424906 4.172534 3.157304 7.094212 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603753 2.939186 37 H 4.825981 2.737701 2.728290 4.581595 2.162591 38 H 6.863053 5.066330 4.646345 2.673804 3.406755 39 H 6.183248 5.881574 4.632049 2.674478 3.407269 40 H 3.779531 4.033427 2.685732 4.591233 2.151710 41 H 4.885281 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050782 9.622580 13.916736 10.609859 43 H 6.514815 8.776117 8.661957 13.615659 9.866202 44 H 3.377425 5.133809 5.001925 9.873139 6.122225 45 H 2.553697 3.920507 3.531716 8.119368 4.475492 46 H 2.763881 4.792078 4.182826 8.565709 5.078428 47 H 2.689417 4.480486 4.393016 9.429878 5.578912 48 H 3.434331 5.703760 5.399356 10.233992 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030420 9.070762 9.022838 7.913562 6.703424 27 C 8.694156 9.600944 9.353260 8.130406 7.046325 28 C 10.076925 10.983894 10.711872 9.467222 8.407692 29 C 10.839540 11.846158 11.700408 10.510438 9.369567 30 C 10.323193 11.429801 11.446943 10.351640 9.121704 31 C 8.969745 10.100229 10.178810 9.135887 7.874116 32 H 7.935197 8.383743 8.106429 7.335261 6.827166 33 H 9.098197 10.062426 10.118098 9.212616 8.155034 34 H 5.102199 5.996351 5.841028 4.723061 3.529177 35 H 6.800771 8.069986 8.397525 7.540882 6.166317 36 H 2.928342 4.248930 5.272116 5.286889 4.290634 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245253 9.037389 8.658448 7.383527 6.400767 42 H 11.916857 12.912437 12.737794 11.527259 10.408369 43 H 11.054519 12.213329 12.313455 11.264029 10.001460 44 H 7.089015 8.246130 8.555585 7.777371 6.541493 45 H 5.419101 6.517972 6.812551 6.091523 4.901731 46 H 6.433546 7.420464 7.299716 6.144552 4.914749 47 H 6.774021 7.930242 8.086158 7.123676 5.812298 48 H 7.826136 8.928377 8.927827 7.816186 6.534723 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395641 1.384988 32 H 5.618989 5.602806 6.421533 7.185082 7.198455 33 H 3.146077 3.667091 4.075671 4.067804 3.593460 34 H 3.193408 3.609350 4.993884 5.875532 5.631760 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294854 8.306588 9.594205 10.024418 9.210163 37 H 8.335636 9.140584 10.510347 11.159315 10.518520 38 H 10.050155 10.625893 12.011040 12.843912 12.381449 39 H 8.135222 8.167000 9.449480 10.585189 10.568430 40 H 5.882184 6.108497 7.447430 8.458398 8.302557 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164164 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984978 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431132 46 H 3.321368 3.651569 4.732847 5.438476 5.221478 47 H 4.004155 4.723185 5.635492 5.956701 5.402652 48 H 2.662884 3.187416 3.923986 4.232601 3.845222 31 32 33 34 35 31 C 0.000000 32 H 6.464832 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021880 4.968845 0.000000 35 H 2.829145 7.117637 4.768020 3.475605 0.000000 36 H 7.850468 8.748190 8.540529 5.215071 5.204980 37 H 9.141695 8.398244 9.278329 5.632229 6.814781 38 H 11.035836 9.143758 10.905485 7.020974 8.938986 39 H 9.430126 7.381756 9.485220 5.010826 8.078693 40 H 7.114350 6.455679 7.563642 2.741090 5.624212 41 H 3.368866 5.263963 4.229952 3.170420 4.520192 42 H 3.389600 7.965385 4.834790 6.929700 6.060201 43 H 2.135722 7.988044 4.097725 6.552745 4.572315 44 H 2.805733 5.153783 2.678450 3.641382 2.557887 45 H 4.104096 4.598004 3.787159 2.554562 3.024523 46 H 4.246290 7.404452 6.242989 2.640667 3.062152 47 H 4.424731 8.586371 6.822066 3.872557 2.512544 48 H 3.062975 7.870784 5.724494 3.738018 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305637 0.000000 38 H 4.708100 2.456809 0.000000 39 H 6.301467 4.958980 4.305259 0.000000 40 H 4.763231 4.299822 4.957987 2.472735 0.000000 41 H 8.203443 8.802552 10.084103 7.318174 5.417801 42 H 11.087427 12.242456 13.915488 11.560515 9.477050 43 H 9.722760 11.166629 13.133734 11.533060 9.224073 44 H 6.024537 7.103937 9.055511 8.290755 6.096768 45 H 4.825713 5.525466 7.338686 6.660983 4.587070 46 H 5.803489 6.868668 8.445226 6.372320 4.036940 47 H 5.371183 6.958347 8.858531 7.543600 5.157130 48 H 6.700479 8.105889 9.917547 8.081696 5.697171 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984924 4.528546 0.000000 45 H 4.562658 7.194098 6.082350 1.772484 0.000000 46 H 3.490582 6.393720 6.056796 4.762205 4.403495 47 H 4.891596 6.870752 5.982616 4.904766 4.822388 48 H 3.550469 5.129573 4.542707 4.412414 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693915891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000043 0.000009 -0.000017 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3464 708. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 0.000000462 0.000000182 2 9 0.000000394 0.000000966 0.000000564 3 9 -0.000000175 0.000000544 -0.000000050 4 8 -0.000000099 0.000000016 -0.000000013 5 7 0.000000691 -0.000000235 0.000000574 6 7 0.000000258 -0.000000260 0.000000182 7 7 0.000001102 -0.000000260 0.000000507 8 7 -0.000000118 0.000000027 -0.000000308 9 7 -0.000000456 -0.000001957 -0.000001063 10 6 0.000000747 -0.000000710 0.000000453 11 6 0.000000391 -0.000000232 0.000000678 12 6 0.000000535 0.000000313 0.000000341 13 6 0.000000009 0.000000366 0.000000089 14 6 -0.000000124 0.000000488 0.000000116 15 6 -0.000000506 0.000000789 -0.000000131 16 6 -0.000000317 0.000000364 0.000000069 17 6 -0.000000186 0.000000096 -0.000000023 18 6 -0.000000108 -0.000000157 -0.000000193 19 6 -0.000000440 -0.000001574 -0.000000938 20 6 -0.000000167 -0.000000556 -0.000000435 21 6 -0.000000137 -0.000000776 -0.000000271 22 6 -0.000000229 -0.000001115 -0.000000542 23 6 -0.000000227 -0.000001348 -0.000000693 24 6 -0.000000403 -0.000001058 -0.000000662 25 6 -0.000000366 -0.000000662 -0.000000606 26 6 0.000000079 0.000000545 0.000000077 27 6 -0.000000252 0.000000481 0.000000226 28 6 -0.000000079 0.000000646 0.000000181 29 6 0.000000064 0.000000996 0.000000290 30 6 0.000000043 0.000001120 0.000000667 31 6 0.000000202 0.000000797 0.000000537 32 1 0.000000818 -0.000000905 0.000000355 33 1 0.000000760 0.000000301 0.000000681 34 1 -0.000000106 -0.000000101 -0.000000158 35 1 0.000000052 0.000000792 0.000000283 36 1 -0.000000116 0.000000022 -0.000000018 37 1 -0.000000020 -0.000000675 -0.000000218 38 1 -0.000000147 -0.000001284 -0.000000541 39 1 -0.000000523 -0.000001173 -0.000000890 40 1 -0.000000397 -0.000000549 -0.000000537 41 1 -0.000000231 0.000000226 -0.000000104 42 1 0.000000019 0.000001174 0.000000364 43 1 0.000000250 0.000001370 0.000000656 44 1 0.000000540 0.000000366 0.000000648 45 1 0.000000421 0.000000009 0.000000244 46 1 -0.000000572 0.000000519 -0.000000313 47 1 -0.000000552 0.000000892 -0.000000189 48 1 -0.000000469 0.000000903 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000066 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 3.27D-11 DEPred=-3.09D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-8.71638394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151402D-03 Quartic linear search produced a step of -0.76445. Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 -0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 -0.00000 0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04311 0.00000 -0.00000 0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 0.00000 2.93352 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 0.00000 2.84069 R25 2.06644 -0.00000 -0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 0.00000 2.65009 R34 2.64896 0.00000 -0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 -0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 -0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 -0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 0.00000 1.56485 A2 1.85632 0.00000 -0.00000 0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 0.00000 1.78786 A7 1.78466 -0.00000 -0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20909 -0.00000 -0.00000 0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 -0.00000 0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A17 1.85902 -0.00000 -0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 -0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 -0.00000 0.00000 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D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 -0.00000 -0.00000 0.00000 0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 -0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 -0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.476965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976232 6.694769 2 9 0 -1.996086 10.814588 2.800338 3 9 0 2.385682 9.362134 -0.037213 4 8 0 1.081145 8.426679 4.478197 5 7 0 1.112108 11.203156 5.091038 6 7 0 2.121018 10.930793 5.943346 7 7 0 2.693661 12.620098 4.554217 8 7 0 -0.489478 7.380928 6.490349 9 7 0 3.765176 4.212894 11.971171 10 6 0 3.042568 11.805256 5.581968 11 6 0 1.470610 12.207276 4.271778 12 6 0 -0.110449 10.433802 5.115695 13 6 0 -0.055379 9.193667 4.183584 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365405 7.118357 3.455843 16 6 0 -1.475686 7.893886 5.808072 17 6 0 -2.183912 7.277350 8.050178 18 6 0 -0.864557 7.032012 7.769081 19 6 0 2.980336 4.693043 11.260703 20 6 0 0.123025 6.437691 8.679482 21 6 0 -0.115281 6.360977 10.059324 22 6 0 0.815508 5.787415 10.908884 23 6 0 2.015228 5.282796 10.387684 24 6 0 2.268792 5.360782 9.012035 25 6 0 1.328245 5.933702 8.171150 26 6 0 0.068229 9.646934 2.734246 27 6 0 1.184636 9.290388 1.977405 28 6 0 1.298773 9.721232 0.664970 29 6 0 0.334488 10.506835 0.054046 30 6 0 -0.784006 10.869551 0.796803 31 6 0 -0.896214 10.438664 2.108267 32 1 0 3.999145 11.859991 6.084396 33 1 0 0.817739 12.603242 3.506344 34 1 0 0.899805 7.981506 5.328987 35 1 0 -2.211590 8.976505 4.141968 36 1 0 -2.733920 7.069923 8.956936 37 1 0 -1.029164 6.767825 10.479558 38 1 0 0.623834 5.735009 11.975148 39 1 0 3.197271 4.970176 8.609482 40 1 0 1.519183 5.987859 7.105236 41 1 0 1.957978 8.676795 2.422373 42 1 0 0.457843 10.824861 -0.975038 43 1 0 -1.571151 11.482236 0.371394 44 1 0 -0.941241 11.084634 4.838253 45 1 0 -0.252092 10.109411 6.148105 46 1 0 -0.484085 6.498933 3.637846 47 1 0 -2.259482 6.516000 3.635503 48 1 0 -1.365073 7.426614 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915336 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634940 4.241070 4.792267 0.000000 5 N 5.440868 3.880613 5.595562 2.843476 0.000000 6 N 5.929226 5.180979 6.188524 3.081977 1.348521 7 N 7.626356 5.322563 5.638299 4.493412 2.190254 8 N 2.553723 5.260805 7.402755 2.758479 4.374080 9 N 9.342942 12.683796 13.138454 9.005813 10.160648 10 C 7.209967 5.840113 6.162430 4.059590 2.080916 11 C 6.591061 4.015307 5.244006 3.806206 1.344607 12 C 4.083903 3.010233 5.825084 2.419678 1.444700 13 C 4.031216 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842790 15 C 3.712604 3.806517 5.595233 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261700 17 C 1.713113 6.333099 9.520158 4.973993 5.918801 18 C 2.540691 6.346389 8.771075 4.069493 5.336437 19 C 8.183347 11.567880 12.239156 7.971784 9.161692 20 C 3.979761 7.629692 9.468514 4.746037 6.046889 21 C 4.695408 8.721522 10.825979 6.070217 7.045356 22 C 6.069392 9.946157 11.621579 6.956293 7.953964 23 C 6.759370 10.210738 11.200746 6.758591 7.995045 24 C 6.292597 9.301525 9.895119 5.600529 7.130601 25 C 4.977809 7.982471 8.958211 4.462498 6.107450 26 C 5.260602 2.372589 3.623905 2.357199 3.010976 27 C 6.418347 3.621795 2.346560 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032856 4.671297 29 C 7.834917 3.615025 2.350759 4.945468 5.144011 30 C 6.921812 2.342288 3.607605 4.795735 4.706059 31 C 5.601521 1.352775 4.066060 3.684373 3.676238 32 H 7.996708 6.915251 6.805634 4.783537 3.123007 33 H 6.773476 3.408128 5.051735 4.296226 2.134982 34 H 4.098488 4.775626 5.736730 0.977193 3.237394 35 H 2.843253 2.285818 6.224884 3.355214 4.111651 36 H 2.447841 7.243661 10.599966 6.037766 6.842566 37 H 4.419285 8.733937 11.357557 6.574309 7.300230 38 H 6.766168 10.809405 12.671108 7.978627 8.805113 39 H 7.118209 9.740341 9.732076 5.787306 7.455024 40 H 4.921868 7.361153 7.946769 3.611240 5.605535 41 H 6.555466 4.510836 2.588858 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112974 43 H 7.363309 2.554622 4.507585 5.765148 5.436249 44 H 4.147536 2.310566 6.148625 3.359228 2.072243 45 H 3.493710 3.840095 6.765680 2.719871 2.043210 46 H 4.204669 4.648919 5.471704 2.621515 5.175839 47 H 3.462415 4.386883 6.570150 3.939622 5.954463 48 H 4.608781 3.468557 4.877592 3.357380 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428832 0.000000 9 N 9.174317 11.262346 7.627446 0.000000 10 C 1.320809 1.357195 5.733688 9.949273 0.000000 11 C 2.201495 1.321381 5.661946 11.333836 2.085490 12 C 2.431347 3.599747 3.369477 10.035822 3.469843 13 C 3.294097 4.408517 2.965742 10.002562 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723481 15 C 5.733889 6.924709 3.169292 10.357383 6.776257 16 C 4.709287 6.425939 1.304314 8.888202 5.980348 17 C 6.026509 8.034764 2.305407 7.756077 7.342349 18 C 5.239032 7.363625 1.377528 6.858528 6.544689 19 C 8.241495 10.387365 6.482331 1.162447 9.101400 20 C 5.627289 7.864359 2.461130 5.389824 6.850480 21 C 6.544121 8.796190 3.730671 4.829841 7.723918 22 C 7.267410 9.518131 4.875011 3.508292 8.339679 23 C 7.187712 9.398171 5.085758 2.591224 8.166567 24 C 6.361110 8.529381 4.248287 3.509031 7.341345 25 C 5.528338 7.723630 2.867695 4.831147 6.642132 26 C 4.020020 4.364045 4.422005 11.336534 4.649147 27 C 4.392770 4.472593 5.178355 11.502847 4.771723 28 C 5.477260 5.047314 6.527626 12.816205 5.617904 29 C 6.168897 5.503010 7.202514 13.906875 6.291066 30 C 5.910145 5.410798 6.683838 13.779428 6.198065 31 C 4.904458 4.860918 5.358901 12.560480 5.426617 32 H 2.100158 2.150233 6.354096 9.653339 1.081882 33 H 3.230263 2.148814 6.155133 12.277565 3.145609 34 H 3.250706 5.033361 1.907764 8.156678 4.390501 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896264 8.924518 3.349373 7.712747 8.196439 37 H 6.916008 9.122401 4.071971 5.633674 8.120413 38 H 8.100640 10.332418 5.833655 3.490685 9.141714 39 H 6.617821 8.672953 4.888207 3.492413 7.477171 40 H 5.113198 7.202340 2.520605 5.645557 6.203479 41 H 4.183820 4.542646 4.921153 10.694481 4.576750 42 H 7.116278 6.228516 8.275874 14.908417 7.115919 43 H 6.706926 6.081066 7.445290 14.692670 6.967125 44 H 3.259191 3.956115 4.080557 10.965842 4.116205 45 H 2.519572 4.185867 2.760091 9.209531 3.748491 46 H 5.634117 6.957476 2.985752 9.629460 6.661378 47 H 6.633650 7.914397 3.468596 10.539647 7.738003 48 H 6.077374 6.932106 4.175955 11.318645 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379092 1.552353 0.000000 14 C 4.787491 2.541779 1.563910 0.000000 15 C 5.882672 3.914358 2.559821 1.532915 0.000000 16 C 5.444832 2.965541 2.519060 1.503228 2.479231 17 C 7.206664 4.782638 4.811805 3.912256 4.669384 18 C 6.668395 4.379647 4.264189 3.667535 4.343078 19 C 10.372466 8.959374 8.919461 8.913838 9.256535 20 C 7.384575 5.359477 5.276394 4.929842 5.474042 21 C 8.377944 6.405263 6.523192 6.142310 6.763312 22 C 9.257156 7.483805 7.588850 7.339878 7.878807 23 C 9.254693 7.671065 7.620576 7.537462 7.927697 24 C 8.365502 6.824792 6.588377 6.593487 6.867876 25 C 7.388038 5.626415 5.333148 5.231902 5.558171 26 C 3.299398 2.514436 1.523585 2.534723 2.994948 27 C 3.722118 3.582388 2.532631 3.619746 3.661449 28 C 4.383949 4.722564 3.806927 4.766822 4.654221 29 C 4.687381 5.081692 4.350803 5.121835 5.093490 30 C 4.352959 4.392765 3.848346 4.420319 4.634649 31 C 3.662052 3.108388 2.562023 3.123648 3.613937 32 H 3.130444 4.456585 5.211673 6.627659 7.626977 33 H 1.081165 2.856223 3.584158 4.860730 5.903611 34 H 4.393250 2.660801 1.921889 2.471305 3.063474 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125342 5.740507 5.871095 4.948550 5.668968 37 H 8.623980 6.561589 6.817056 6.309181 7.040490 38 H 10.096989 8.346851 8.551731 8.271207 8.857159 39 H 8.612354 7.280025 6.928648 7.069271 7.210595 40 H 6.834617 5.136183 4.614379 4.607187 4.787164 41 H 4.015237 3.823539 2.724450 3.859963 3.813353 42 H 5.519588 6.129675 5.434664 6.172695 6.057650 43 H 4.999099 5.073584 4.697649 5.095491 5.347859 44 H 2.719971 1.091225 2.188401 2.810801 4.221649 45 H 3.299900 1.091403 2.176379 2.732216 4.175421 46 H 6.066950 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707280 3.511177 2.170260 1.092926 48 H 5.862717 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403253 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749563 10.282114 6.756336 27 C 4.868423 7.230353 6.545454 10.513788 7.360892 28 C 6.122770 8.523083 7.898120 11.848202 8.740505 29 C 6.573663 8.983876 8.545985 12.899219 9.539434 30 C 5.869056 8.214322 7.959011 12.720562 9.088493 31 C 4.527719 6.852618 6.606898 11.480718 7.760638 32 H 6.766101 7.943242 7.057134 8.899284 7.152630 33 H 5.721519 7.617182 7.213851 11.286193 8.078242 34 H 2.424904 4.172533 3.157305 7.094212 3.769956 35 H 2.118849 4.261689 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066325 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632049 2.674478 3.407269 40 H 3.779526 4.033437 2.685733 4.591233 2.151710 41 H 4.885280 7.126422 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622581 13.916735 10.609860 43 H 6.514816 8.776118 8.661959 13.615661 9.866204 44 H 3.377433 5.133820 5.001938 9.873149 6.122237 45 H 2.553696 3.920508 3.531723 8.119378 4.475502 46 H 2.763882 4.792078 4.182826 8.565710 5.078427 47 H 2.689416 4.480481 4.393012 9.429875 5.578906 48 H 3.434331 5.703758 5.399355 10.233993 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030439 9.070779 9.022839 7.913547 6.703407 27 C 8.694173 9.600958 9.353260 8.130389 7.046307 28 C 10.076941 10.983908 10.711871 9.467205 8.407674 29 C 10.839558 11.846173 11.700408 10.510422 9.369550 30 C 10.323212 11.429817 11.446944 10.351625 9.121688 31 C 8.969765 10.100246 10.178812 9.135872 7.874100 32 H 7.935219 8.383758 8.106399 7.335183 6.827089 33 H 9.098238 10.062459 10.118090 9.212568 8.154985 34 H 5.102215 5.996365 5.841029 4.723046 3.529157 35 H 6.800779 8.069992 8.397526 7.540877 6.166311 36 H 2.928333 4.248925 5.272121 5.286901 4.290646 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245268 9.037402 8.658446 7.383509 6.400747 42 H 11.916874 12.912451 12.737794 11.527243 10.408352 43 H 11.054539 12.213346 12.313457 11.264015 10.001445 44 H 7.089057 8.246166 8.555596 7.777355 6.541473 45 H 5.419143 6.518009 6.812561 6.091505 4.901706 46 H 6.433539 7.420458 7.299716 6.144560 4.914760 47 H 6.774002 7.930225 8.086154 7.123685 5.812310 48 H 7.826131 8.928373 8.927828 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602829 6.421564 7.185114 7.198482 33 H 3.146054 3.667052 4.075632 4.067778 3.593450 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294854 8.306588 9.594204 10.024417 9.210163 37 H 8.335671 9.140615 10.510378 11.159348 10.518555 38 H 10.050180 10.625916 12.011063 12.843937 12.381475 39 H 8.135193 8.166968 9.449449 10.585159 10.568402 40 H 5.882147 6.108459 7.447394 8.458364 8.302525 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164164 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050222 45 H 3.459902 4.486616 5.711447 6.135109 5.431130 46 H 3.321364 3.651563 4.732841 5.438470 5.221473 47 H 4.004155 4.723184 5.635491 5.956700 5.402652 48 H 2.662884 3.187417 3.923987 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464852 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021871 4.968823 0.000000 35 H 2.829145 7.117636 4.768026 3.475603 0.000000 36 H 7.850468 8.748165 8.540542 5.215070 5.204979 37 H 9.141731 8.398303 9.278408 5.632258 6.814796 38 H 11.035862 9.143800 10.905542 7.020995 8.938995 39 H 9.430099 7.381640 9.485139 5.010798 8.078683 40 H 7.114317 6.455560 7.563553 2.741043 5.624200 41 H 3.368866 5.263983 4.229908 3.170420 4.520192 42 H 3.389600 7.965420 4.834765 6.929699 6.060202 43 H 2.135722 7.988072 4.097727 6.552745 4.572316 44 H 2.805730 5.153782 2.678462 3.641384 2.557891 45 H 4.104094 4.597999 3.787166 2.554565 3.024516 46 H 4.246286 7.404451 6.242966 2.640669 3.062152 47 H 4.424731 8.586369 6.822059 3.872557 2.512545 48 H 3.062972 7.870794 5.724478 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305609 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301482 4.958979 4.305259 0.000000 40 H 4.763249 4.299822 4.957986 2.472734 0.000000 41 H 8.203442 8.802581 10.084124 7.318141 5.417760 42 H 11.087427 12.242488 13.915512 11.560485 9.477018 43 H 9.722760 11.166664 13.133761 11.533033 9.224043 44 H 6.024546 7.104006 9.055563 8.290720 6.096722 45 H 4.825712 5.525534 7.338738 6.660947 4.587015 46 H 5.803491 6.868656 8.445215 6.372334 4.036963 47 H 5.371179 6.958318 8.858506 7.543619 5.157159 48 H 6.700477 8.105883 9.917541 8.081704 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562661 7.194097 6.082347 1.772484 0.000000 46 H 3.490577 6.393715 6.056792 4.762207 4.403495 47 H 4.891594 6.870752 5.982617 4.904771 4.822384 48 H 3.550471 5.129572 4.542704 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696662733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000018 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000041 -0.000005 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3161 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 0.000000511 0.000000137 2 9 0.000000332 0.000000992 0.000000581 3 9 -0.000000210 0.000000556 -0.000000023 4 8 -0.000000150 0.000000040 -0.000000056 5 7 0.000000695 -0.000000096 0.000000450 6 7 0.000000432 -0.000000459 0.000000154 7 7 0.000000870 -0.000000215 0.000000456 8 7 -0.000000165 0.000000060 -0.000000152 9 7 -0.000000463 -0.000001942 -0.000001066 10 6 0.000000733 -0.000000740 0.000000537 11 6 0.000000511 -0.000000150 0.000000679 12 6 0.000000458 0.000000254 0.000000409 13 6 0.000000081 0.000000339 0.000000135 14 6 -0.000000150 0.000000548 0.000000093 15 6 -0.000000460 0.000000756 -0.000000139 16 6 -0.000000156 0.000000350 0.000000039 17 6 -0.000000119 0.000000026 -0.000000061 18 6 -0.000000115 -0.000000146 -0.000000222 19 6 -0.000000343 -0.000001669 -0.000000862 20 6 -0.000000230 -0.000000552 -0.000000392 21 6 -0.000000093 -0.000000697 -0.000000291 22 6 -0.000000175 -0.000001128 -0.000000531 23 6 -0.000000383 -0.000001248 -0.000000743 24 6 -0.000000413 -0.000001068 -0.000000728 25 6 -0.000000343 -0.000000801 -0.000000587 26 6 0.000000064 0.000000552 0.000000176 27 6 -0.000000177 0.000000481 0.000000147 28 6 -0.000000076 0.000000649 0.000000176 29 6 0.000000028 0.000001003 0.000000328 30 6 0.000000105 0.000001119 0.000000566 31 6 0.000000211 0.000000824 0.000000493 32 1 0.000000827 -0.000000900 0.000000352 33 1 0.000000777 0.000000255 0.000000726 34 1 -0.000000114 -0.000000114 -0.000000143 35 1 0.000000010 0.000000767 0.000000276 36 1 -0.000000074 0.000000000 -0.000000014 37 1 -0.000000013 -0.000000623 -0.000000226 38 1 -0.000000123 -0.000001266 -0.000000545 39 1 -0.000000537 -0.000001196 -0.000000871 40 1 -0.000000429 -0.000000544 -0.000000552 41 1 -0.000000212 0.000000213 -0.000000104 42 1 0.000000018 0.000001164 0.000000389 43 1 0.000000253 0.000001362 0.000000677 44 1 0.000000515 0.000000347 0.000000583 45 1 0.000000409 0.000000055 0.000000301 46 1 -0.000000581 0.000000511 -0.000000307 47 1 -0.000000572 0.000000898 -0.000000185 48 1 -0.000000465 0.000000921 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000028 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -4.18D-11 DEPred=-3.48D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.15527624D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 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3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.569537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385682 9.362135 -0.037213 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112109 11.203155 5.091038 6 7 0 2.121024 10.930789 5.943339 7 7 0 2.693657 12.620103 4.554217 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765176 4.212902 11.971176 10 6 0 3.042571 11.805255 5.581961 11 6 0 1.470605 12.207281 4.271783 12 6 0 -0.110447 10.433800 5.115698 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352718 8.342372 4.378585 15 6 0 -1.365404 7.118358 3.455841 16 6 0 -1.475687 7.893883 5.808070 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980336 4.693049 11.260706 20 6 0 0.123024 6.437689 8.679481 21 6 0 -0.115277 6.360989 10.059324 22 6 0 0.815513 5.787429 10.908886 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268787 5.360773 9.012035 25 6 0 1.328240 5.933690 8.171148 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977406 28 6 0 1.298773 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999151 11.859988 6.084384 33 1 0 0.817729 12.603250 3.506355 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211590 8.976505 4.141968 36 1 0 -2.733925 7.069901 8.956928 37 1 0 -1.029156 6.767846 10.479559 38 1 0 0.623842 5.735032 11.975151 39 1 0 3.197263 4.970160 8.609482 40 1 0 1.519174 5.987838 7.105234 41 1 0 1.957978 8.676794 2.422373 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482241 0.371398 44 1 0 -0.941240 11.084631 4.838258 45 1 0 -0.252087 10.109409 6.148107 46 1 0 -0.484085 6.498933 3.637844 47 1 0 -2.259483 6.516001 3.635499 48 1 0 -1.365072 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880610 5.595561 2.843477 0.000000 6 N 5.929239 5.180975 6.188515 3.081974 1.348521 7 N 7.626366 5.322557 5.638301 4.493417 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342941 12.683793 13.138455 9.005812 10.160644 10 C 7.209980 5.840108 6.162423 4.059590 2.080916 11 C 6.591069 4.015302 5.244012 3.806212 1.344607 12 C 4.083911 3.010233 5.825085 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771074 4.069492 5.336440 19 C 8.183347 11.567878 12.239156 7.971783 9.161689 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721516 10.825975 6.070212 7.045347 22 C 6.069393 9.946151 11.621576 6.956289 7.953956 23 C 6.759370 10.210736 11.200747 6.758589 7.995043 24 C 6.292597 9.301526 9.895123 5.600531 7.130607 25 C 4.977808 7.982474 8.958215 4.462502 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621794 2.346560 2.647766 3.654948 28 C 7.588036 4.075698 1.342902 4.032856 4.671296 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795735 4.706056 31 C 5.601523 1.352775 4.066060 3.684372 3.676235 32 H 7.996722 6.915245 6.805623 4.783536 3.123007 33 H 6.773480 3.408122 5.051750 4.296234 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237395 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037767 6.842578 37 H 4.419286 8.733926 11.357550 6.574301 7.300214 38 H 6.766168 10.809396 12.671102 7.978621 8.805099 39 H 7.118208 9.740346 9.732083 5.787312 7.455035 40 H 4.921867 7.361160 7.946776 3.611250 5.605552 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554622 4.507585 5.765148 5.436246 44 H 4.147542 2.310566 6.148628 3.359228 2.072243 45 H 3.493722 3.840096 6.765680 2.719870 2.043210 46 H 4.204663 4.648920 5.471702 2.621514 5.175839 47 H 3.462408 4.386883 6.570148 3.939621 5.954464 48 H 4.608777 3.468558 4.877589 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428834 0.000000 9 N 9.174315 11.262347 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949273 0.000000 11 C 2.201495 1.321381 5.661946 11.333834 2.085490 12 C 2.431347 3.599747 3.369474 10.035816 3.469843 13 C 3.294094 4.408518 2.965740 10.002560 4.286390 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733887 6.924710 3.169294 10.357386 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026522 8.034774 2.305407 7.756076 7.342362 18 C 5.239038 7.363630 1.377528 6.858528 6.544695 19 C 8.241493 10.387366 6.482331 1.162447 9.101400 20 C 5.627292 7.864363 2.461130 5.389824 6.850485 21 C 6.544115 8.796183 3.730669 4.829841 7.723912 22 C 7.267404 9.518124 4.875009 3.508292 8.339673 23 C 7.187711 9.398173 5.085758 2.591224 8.166569 24 C 6.361117 8.529393 4.248289 3.509031 7.341356 25 C 5.528348 7.723644 2.867697 4.831147 6.642145 26 C 4.020014 4.364045 4.422004 11.336533 4.649142 27 C 4.392762 4.472594 5.178354 11.502847 4.771718 28 C 5.477252 5.047314 6.527625 12.816205 5.617897 29 C 6.168889 5.503006 7.202513 13.906875 6.291058 30 C 5.910138 5.410793 6.683837 13.779426 6.198058 31 C 4.904452 4.860914 5.358900 12.560477 5.426611 32 H 2.100158 2.150233 6.354098 9.653340 1.081882 33 H 3.230263 2.148814 6.155132 12.277564 3.145609 34 H 3.250705 5.033366 1.907763 8.156677 4.390502 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896281 8.924531 3.349373 7.712746 8.196456 37 H 6.915997 9.122386 4.071967 5.633674 8.120401 38 H 8.100629 10.332406 5.833654 3.490685 9.141703 39 H 6.617833 8.672972 4.888210 3.492413 7.477188 40 H 5.113216 7.202363 2.520609 5.645557 6.203502 41 H 4.183812 4.542650 4.921152 10.694481 4.576747 42 H 7.116270 6.228512 8.275873 14.908417 7.115910 43 H 6.706919 6.081059 7.445289 14.692668 6.967117 44 H 3.259192 3.956113 4.080552 10.965835 4.116206 45 H 2.519573 4.185867 2.760088 9.209523 3.748491 46 H 5.634114 6.957478 2.985754 9.629464 6.661377 47 H 6.633650 7.914398 3.468599 10.539653 7.738003 48 H 6.077370 6.932105 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668398 4.379647 4.264189 3.667534 4.343078 19 C 10.372464 8.959369 8.919459 8.913838 9.256538 20 C 7.384576 5.359474 5.276392 4.929842 5.474043 21 C 8.377935 6.405253 6.523186 6.142308 6.763314 22 C 9.257148 7.483796 7.588845 7.339877 7.878810 23 C 9.254692 7.671060 7.620574 7.537462 7.927699 24 C 8.365511 6.824794 6.588380 6.593489 6.867878 25 C 7.388049 5.626419 5.333151 5.231904 5.558172 26 C 3.299400 2.514436 1.523585 2.534723 2.994947 27 C 3.722124 3.582388 2.532631 3.619746 3.661447 28 C 4.383953 4.722564 3.806927 4.766821 4.654219 29 C 4.687382 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456585 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584163 4.860731 5.903615 34 H 4.393254 2.660800 1.921889 2.471306 3.063474 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871098 4.948550 5.668964 37 H 8.623963 6.561574 6.817047 6.309176 7.040492 38 H 10.096975 8.346838 8.551724 8.271205 8.857163 39 H 8.612370 7.280030 6.928654 7.069274 7.210596 40 H 6.834638 5.136195 4.614388 4.607191 4.787164 41 H 4.015245 3.823539 2.724450 3.859962 3.813352 42 H 5.519589 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719969 1.091225 2.188401 2.810800 4.221649 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066954 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766106 7.943257 7.057142 8.899287 7.152636 33 H 5.721520 7.617185 7.213852 11.286191 8.078242 34 H 2.424905 4.172534 3.157305 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133823 5.001935 9.873142 6.122232 45 H 2.553698 3.920517 3.531723 8.119370 4.475498 46 H 2.763882 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480478 4.393012 9.429880 5.578909 48 H 3.434331 5.703756 5.399355 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022838 7.913549 6.703410 27 C 8.694168 9.600954 9.353259 8.130392 7.046310 28 C 10.076937 10.983904 10.711871 9.467208 8.407678 29 C 10.839553 11.846168 11.700407 10.510425 9.369554 30 C 10.323207 11.429812 11.446943 10.351628 9.121691 31 C 8.969759 10.100241 10.178810 9.135875 7.874103 32 H 7.935216 8.383754 8.106403 7.335196 6.827104 33 H 9.098227 10.062449 10.118089 9.212577 8.154995 34 H 5.102211 5.996361 5.841028 4.723049 3.529161 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037398 8.658446 7.383512 6.400751 42 H 11.916869 12.912447 12.737793 11.527247 10.408355 43 H 11.054533 12.213340 12.313455 11.264018 10.001448 44 H 7.089045 8.246154 8.555589 7.777355 6.541475 45 H 5.419132 6.517998 6.812555 6.091505 4.901709 46 H 6.433541 7.420461 7.299719 6.144562 4.914760 47 H 6.774007 7.930231 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927830 7.816192 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602821 6.421553 7.185104 7.198473 33 H 3.146061 3.667064 4.075645 4.067786 3.593453 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335662 9.140607 10.510370 11.159339 10.518545 38 H 10.050173 10.625910 12.011057 12.843930 12.381467 39 H 8.135199 8.166975 9.449456 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458372 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321363 3.651562 4.732840 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464845 0.000000 33 H 3.094779 4.161744 0.000000 34 H 4.431292 5.021872 4.968829 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748185 8.540547 5.215072 5.204980 37 H 9.141721 8.398293 9.278389 5.632251 6.814791 38 H 11.035854 9.143791 10.905527 7.020989 8.938992 39 H 9.430104 7.381658 9.485155 5.010804 8.078686 40 H 7.114324 6.455583 7.563572 2.741053 5.624204 41 H 3.368866 5.263976 4.229923 3.170420 4.520191 42 H 3.389600 7.965409 4.834773 6.929700 6.060201 43 H 2.135722 7.988062 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678459 3.641382 2.557890 45 H 4.104094 4.598000 3.787163 2.554563 3.024519 46 H 4.246286 7.404449 6.242972 2.640669 3.062152 47 H 4.424731 8.586368 6.822061 3.872558 2.512545 48 H 3.062972 7.870790 5.724482 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802573 10.084119 7.318148 5.417769 42 H 11.087428 12.242479 13.915505 11.560492 9.477025 43 H 9.722763 11.166655 13.133753 11.533039 9.224050 44 H 6.024552 7.103987 9.055547 8.290724 6.096730 45 H 4.825723 5.525518 7.338723 6.660950 4.587025 46 H 5.803485 6.868659 8.445219 6.372335 4.036961 47 H 5.371174 6.958324 8.858513 7.543620 5.157156 48 H 6.700474 8.105884 9.917543 8.081706 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490576 6.393714 6.056792 4.762207 4.403496 47 H 4.891592 6.870750 5.982616 4.904770 4.822386 48 H 3.550468 5.129570 4.542704 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695829431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000015 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000513 0.000000154 2 9 0.000000287 0.000000998 0.000000598 3 9 -0.000000250 0.000000575 0.000000011 4 8 -0.000000082 0.000000010 -0.000000073 5 7 0.000000693 0.000000032 0.000000326 6 7 0.000000467 -0.000000450 0.000000303 7 7 0.000000745 -0.000000255 0.000000395 8 7 -0.000000167 -0.000000043 -0.000000125 9 7 -0.000000428 -0.000001960 -0.000001037 10 6 0.000000760 -0.000000753 0.000000573 11 6 0.000000615 -0.000000145 0.000000654 12 6 0.000000446 0.000000165 0.000000420 13 6 0.000000031 0.000000331 0.000000144 14 6 -0.000000115 0.000000597 0.000000079 15 6 -0.000000455 0.000000727 -0.000000125 16 6 -0.000000119 0.000000276 0.000000034 17 6 -0.000000090 0.000000079 -0.000000041 18 6 -0.000000151 -0.000000134 -0.000000243 19 6 -0.000000620 -0.000001510 -0.000001103 20 6 -0.000000260 -0.000000509 -0.000000451 21 6 -0.000000090 -0.000000807 -0.000000190 22 6 0.000000043 -0.000001223 -0.000000613 23 6 -0.000000310 -0.000001285 -0.000000721 24 6 -0.000000449 -0.000001090 -0.000000464 25 6 -0.000000203 -0.000000773 -0.000000535 26 6 0.000000064 0.000000550 0.000000228 27 6 -0.000000089 0.000000458 0.000000065 28 6 -0.000000091 0.000000659 0.000000154 29 6 0.000000028 0.000000993 0.000000363 30 6 0.000000158 0.000001099 0.000000498 31 6 0.000000146 0.000000901 0.000000458 32 1 0.000000806 -0.000000888 0.000000343 33 1 0.000000797 0.000000243 0.000000734 34 1 -0.000000133 -0.000000094 -0.000000139 35 1 -0.000000010 0.000000803 0.000000274 36 1 -0.000000059 0.000000035 -0.000000011 37 1 -0.000000060 -0.000000616 -0.000000225 38 1 -0.000000150 -0.000001265 -0.000000592 39 1 -0.000000580 -0.000001157 -0.000000882 40 1 -0.000000435 -0.000000529 -0.000000591 41 1 -0.000000192 0.000000211 -0.000000098 42 1 0.000000012 0.000001155 0.000000420 43 1 0.000000261 0.000001347 0.000000690 44 1 0.000000509 0.000000396 0.000000546 45 1 0.000000372 -0.000000027 0.000000347 46 1 -0.000000581 0.000000513 -0.000000309 47 1 -0.000000579 0.000000907 -0.000000169 48 1 -0.000000469 0.000000936 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000043 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.41D-11 DEPred=-2.57D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.67502773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.221079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976240 6.694775 2 9 0 -1.996086 10.814589 2.800336 3 9 0 2.385678 9.362121 -0.037214 4 8 0 1.081145 8.426685 4.478201 5 7 0 1.112112 11.203162 5.091033 6 7 0 2.121017 10.930805 5.943348 7 7 0 2.693671 12.620094 4.554204 8 7 0 -0.489478 7.380936 6.490354 9 7 0 3.765175 4.212882 11.971166 10 6 0 3.042572 11.805261 5.581965 11 6 0 1.470620 12.207273 4.271765 12 6 0 -0.110447 10.433811 5.115692 13 6 0 -0.055379 9.193672 4.183586 14 6 0 -1.352718 8.342380 4.378591 15 6 0 -1.365407 7.118362 3.455852 16 6 0 -1.475686 7.893895 5.808078 17 6 0 -2.183913 7.277354 8.050182 18 6 0 -0.864557 7.032016 7.769086 19 6 0 2.980335 4.693033 11.260699 20 6 0 0.123025 6.437691 8.679485 21 6 0 -0.115294 6.360945 10.059323 22 6 0 0.815495 5.787380 10.908881 23 6 0 2.015227 5.282789 10.387683 24 6 0 2.268804 5.360807 9.012039 25 6 0 1.328257 5.933730 8.171155 26 6 0 0.068228 9.646934 2.734246 27 6 0 1.184634 9.290384 1.977406 28 6 0 1.298770 9.721223 0.664969 29 6 0 0.334485 10.506823 0.054042 30 6 0 -0.784008 10.869543 0.796799 31 6 0 -0.896215 10.438662 2.108265 32 1 0 3.999146 11.859998 6.084397 33 1 0 0.817753 12.603233 3.506324 34 1 0 0.899804 7.981513 5.328992 35 1 0 -2.211590 8.976512 4.141973 36 1 0 -2.733921 7.069925 8.956940 37 1 0 -1.029188 6.767770 10.479556 38 1 0 0.623809 5.734948 11.975141 39 1 0 3.197293 4.970225 8.609487 40 1 0 1.519206 5.987911 7.105244 41 1 0 1.957977 8.676792 2.422375 42 1 0 0.457839 10.824846 -0.975043 43 1 0 -1.571154 11.482226 0.371388 44 1 0 -0.941238 11.084643 4.838247 45 1 0 -0.252091 10.109425 6.148103 46 1 0 -0.484088 6.498938 3.637855 47 1 0 -2.259485 6.516006 3.635514 48 1 0 -1.365077 7.426617 2.407484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634940 4.241069 4.792267 0.000000 5 N 5.440873 3.880615 5.595563 2.843474 0.000000 6 N 5.929227 5.180981 6.188533 3.081980 1.348521 7 N 7.626361 5.322567 5.638295 4.493406 2.190254 8 N 2.553722 5.260806 7.402754 2.758479 4.374082 9 N 9.342942 12.683801 13.138450 9.005814 10.160659 10 C 7.209970 5.840116 6.162436 4.059589 2.080916 11 C 6.591067 4.015311 5.243999 3.806199 1.344607 12 C 4.083908 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002770 5.874931 2.437359 3.842790 15 C 3.712602 3.806514 5.595231 2.956776 5.049506 16 C 1.734742 4.224664 7.157742 2.930840 4.261701 17 C 1.713113 6.333104 9.520157 4.973993 5.918810 18 C 2.540692 6.346392 8.771074 4.069493 5.336444 19 C 8.183348 11.567885 12.239152 7.971785 9.161703 20 C 3.979761 7.629696 9.468513 4.746037 6.046899 21 C 4.695408 8.721537 10.825986 6.070227 7.045387 22 C 6.069392 9.946171 11.621585 6.956302 7.953994 23 C 6.759371 10.210743 11.200744 6.758591 7.995056 24 C 6.292599 9.301520 9.895107 5.600520 7.130591 25 C 4.977810 7.982465 8.958199 4.462487 6.107436 26 C 5.260603 2.372589 3.623905 2.357199 3.010977 27 C 6.418347 3.621795 2.346560 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032857 4.671298 29 C 7.834918 3.615025 2.350759 4.945469 5.144013 30 C 6.921814 2.342287 3.607605 4.795735 4.706062 31 C 5.601523 1.352775 4.066060 3.684372 3.676240 32 H 7.996709 6.915255 6.805644 4.783538 3.123007 33 H 6.773485 3.408131 5.051719 4.296216 2.134982 34 H 4.098487 4.775625 5.736730 0.977193 3.237393 35 H 2.843254 2.285817 6.224884 3.355214 4.111651 36 H 2.447841 7.243665 10.599965 6.037766 6.842576 37 H 4.419285 8.733961 11.357572 6.574326 7.300278 38 H 6.766167 10.809425 12.671119 7.978641 8.805155 39 H 7.118210 9.740329 9.732056 5.787289 7.454998 40 H 4.921871 7.361137 7.946746 3.611214 5.605498 41 H 6.555466 4.510836 2.588858 2.248958 3.770910 42 H 8.868625 4.502815 2.595313 5.989788 6.112976 43 H 7.363311 2.554622 4.507585 5.765148 5.436252 44 H 4.147544 2.310566 6.148624 3.359227 2.072243 45 H 3.493715 3.840094 6.765681 2.719871 2.043210 46 H 4.204666 4.648916 5.471701 2.621516 5.175838 47 H 3.462411 4.386880 6.570148 3.939623 5.954463 48 H 4.608779 3.468553 4.877591 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428833 0.000000 9 N 9.174330 11.262357 7.627446 0.000000 10 C 1.320809 1.357195 5.733689 9.949285 0.000000 11 C 2.201495 1.321381 5.661947 11.333846 2.085491 12 C 2.431346 3.599747 3.369481 10.035832 3.469843 13 C 3.294099 4.408515 2.965743 10.002565 4.286392 14 C 4.606001 5.890921 2.475703 10.044540 5.723480 15 C 5.733891 6.924706 3.169291 10.357378 6.776257 16 C 4.709287 6.425940 1.304314 8.888202 5.980348 17 C 6.026514 8.034772 2.305407 7.756078 7.342355 18 C 5.239038 7.363631 1.377528 6.858529 6.544693 19 C 8.241507 10.387375 6.482331 1.162447 9.101411 20 C 5.627298 7.864367 2.461130 5.389824 6.850488 21 C 6.544153 8.796224 3.730674 4.829841 7.723951 22 C 7.267442 9.518164 4.875013 3.508291 8.339712 23 C 7.187724 9.398181 5.085758 2.591223 8.166578 24 C 6.361098 8.529364 4.248286 3.509030 7.341328 25 C 5.528322 7.723610 2.867692 4.831146 6.642112 26 C 4.020025 4.364044 4.422005 11.336536 4.649150 27 C 4.392777 4.472589 5.178354 11.502846 4.771727 28 C 5.477268 5.047312 6.527625 12.816204 5.617910 29 C 6.168904 5.503011 7.202513 13.906875 6.291073 30 C 5.910151 5.410802 6.683838 13.779430 6.198072 31 C 4.904463 4.860920 5.358902 12.560482 5.426622 32 H 2.100159 2.150233 6.354096 9.653351 1.081882 33 H 3.230262 2.148814 6.155133 12.277574 3.145609 34 H 3.250709 5.033357 1.907763 8.156679 4.390500 35 H 5.082882 6.124313 3.320607 10.941214 6.138535 36 H 6.896270 8.924529 3.349373 7.712749 8.196446 37 H 6.916057 9.122455 4.071977 5.633673 8.120465 38 H 8.100684 10.332467 5.833658 3.490684 9.141762 39 H 6.617793 8.672915 4.888203 3.492413 7.477135 40 H 5.113157 7.202293 2.520599 5.645556 6.203433 41 H 4.183826 4.542639 4.921151 10.694479 4.576753 42 H 7.116286 6.228518 8.275873 14.908416 7.115926 43 H 6.706931 6.081071 7.445290 14.692672 6.967131 44 H 3.259190 3.956116 4.080563 10.965855 4.116205 45 H 2.519569 4.185868 2.760097 9.209544 3.748489 46 H 5.634120 6.957471 2.985750 9.629453 6.661378 47 H 6.633652 7.914394 3.468594 10.539640 7.738003 48 H 6.077377 6.932103 4.175954 11.318639 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914358 2.559821 1.532915 0.000000 16 C 5.444833 2.965544 2.519061 1.503228 2.479230 17 C 7.206674 4.782647 4.811808 3.912256 4.669379 18 C 6.668402 4.379656 4.264192 3.667535 4.343074 19 C 10.372475 8.959385 8.919464 8.913837 9.256530 20 C 7.384584 5.359487 5.276397 4.929842 5.474037 21 C 8.377977 6.405290 6.523206 6.142314 6.763305 22 C 9.257187 7.483831 7.588862 7.339881 7.878800 23 C 9.254703 7.671075 7.620579 7.537462 7.927692 24 C 8.365488 6.824787 6.588371 6.593485 6.867875 25 C 7.388021 5.626407 5.333139 5.231899 5.558171 26 C 3.299394 2.514436 1.523585 2.534723 2.994946 27 C 3.722111 3.582388 2.532631 3.619746 3.661447 28 C 4.383943 4.722564 3.806927 4.766821 4.654219 29 C 4.687378 5.081692 4.350803 5.121834 5.093487 30 C 4.352959 4.392765 3.848346 4.420318 4.634646 31 C 3.662052 3.108388 2.562023 3.123647 3.613934 32 H 3.130444 4.456585 5.211674 6.627659 7.626978 33 H 1.081165 2.856223 3.584152 4.860727 5.903605 34 H 4.393245 2.660802 1.921889 2.471304 3.063473 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125353 5.740516 5.871098 4.948550 5.668964 37 H 8.624031 6.561630 6.817078 6.309188 7.040482 38 H 10.097034 8.346885 8.551748 8.271212 8.857150 39 H 8.612323 7.280008 6.928635 7.069265 7.210595 40 H 6.834576 5.136157 4.614359 4.607180 4.787168 41 H 4.015228 3.823539 2.724450 3.859963 3.813353 42 H 5.519586 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095490 5.347855 44 H 2.719974 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066944 4.219815 2.782662 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025828 2.501383 3.715933 1.402369 22 C 5.975375 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451259 2.423766 25 C 4.157942 3.762353 2.485222 3.716715 1.401771 26 C 3.860733 6.240691 5.749565 10.282116 6.756338 27 C 4.868423 7.230354 6.545454 10.513787 7.360892 28 C 6.122770 8.523083 7.898119 11.848200 8.740505 29 C 6.573663 8.983877 8.545986 12.899218 9.539434 30 C 5.869056 8.214324 7.959012 12.720564 9.088495 31 C 4.527719 6.852621 6.606900 11.480720 7.760641 32 H 6.766100 7.943246 7.057138 8.899296 7.152636 33 H 5.721521 7.617193 7.213859 11.286201 8.078251 34 H 2.424903 4.172532 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330301 9.796966 5.699566 36 H 3.489615 1.080623 2.215165 6.603760 2.939191 37 H 4.825995 2.737686 2.728293 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183241 5.881585 4.632050 2.674478 3.407269 40 H 3.779523 4.033442 2.685734 4.591232 2.151710 41 H 4.885279 7.126422 6.265724 9.748411 6.894349 42 H 7.638045 10.050783 9.622582 13.916735 10.609860 43 H 6.514816 8.776121 8.661961 13.615663 9.866207 44 H 3.377437 5.133831 5.001948 9.873161 6.122248 45 H 2.553698 3.920519 3.531734 8.119391 4.475515 46 H 2.763882 4.792073 4.182821 8.565703 5.078422 47 H 2.689415 4.480475 4.393006 9.429867 5.578900 48 H 3.434330 5.703755 5.399352 10.233988 6.521535 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030451 9.070789 9.022841 7.913539 6.703397 27 C 8.694182 9.600966 9.353259 8.130379 7.046296 28 C 10.076950 10.983916 10.711870 9.467194 8.407663 29 C 10.839568 11.846182 11.700408 10.510412 9.369540 30 C 10.323225 11.429828 11.446946 10.351618 9.121679 31 C 8.969778 10.100258 10.178815 9.135866 7.874092 32 H 7.935253 8.383792 8.106410 7.335165 6.827068 33 H 9.098270 10.062489 10.118099 9.212555 8.154969 34 H 5.102224 5.996373 5.841030 4.723039 3.529147 35 H 6.800785 8.069997 8.397527 7.540875 6.166308 36 H 2.928328 4.248923 5.272124 5.286906 4.290652 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873767 39 H 3.874192 3.409973 2.157998 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037408 8.658444 7.383498 6.400735 42 H 11.916884 12.912460 12.737794 11.527234 10.408342 43 H 11.054552 12.213358 12.313460 11.264008 10.001438 44 H 7.089086 8.246193 8.555608 7.777352 6.541467 45 H 5.419174 6.518038 6.812575 6.091503 4.901700 46 H 6.433529 7.420448 7.299710 6.144559 4.914759 47 H 6.773988 7.930212 8.086147 7.123686 5.812313 48 H 7.826126 8.928367 8.927823 7.816189 6.534727 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619011 5.602836 6.421572 7.185124 7.198490 33 H 3.146045 3.667037 4.075618 4.067768 3.593445 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594204 10.024418 9.210165 37 H 8.335691 9.140633 10.510395 11.159367 10.518576 38 H 10.050196 10.625929 12.011076 12.843952 12.381492 39 H 8.135177 8.166950 9.449431 10.585142 10.568387 40 H 5.882126 6.108436 7.447372 8.458344 8.302506 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321361 3.651561 4.732838 5.438467 5.221469 47 H 4.004153 4.723183 5.635489 5.956697 5.402649 48 H 2.662883 3.187416 3.923984 4.232596 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464858 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431291 5.021872 4.968817 0.000000 35 H 2.829145 7.117636 4.768026 3.475602 0.000000 36 H 7.850471 8.748171 8.540556 5.215070 5.204979 37 H 9.141753 8.398355 9.278458 5.632273 6.814806 38 H 11.035880 9.143851 10.905586 7.021006 8.939002 39 H 9.430085 7.381600 9.485109 5.010785 8.078678 40 H 7.114298 6.455512 7.563514 2.741018 5.624194 41 H 3.368866 5.263988 4.229892 3.170420 4.520192 42 H 3.389600 7.965431 4.834755 6.929699 6.060202 43 H 2.135722 7.988080 4.097726 6.552744 4.572316 44 H 2.805730 5.153781 2.678467 3.641385 2.557891 45 H 4.104093 4.597997 3.787168 2.554567 3.024514 46 H 4.246283 7.404453 6.242957 2.640669 3.062152 47 H 4.424728 8.586370 6.822054 3.872556 2.512546 48 H 3.062969 7.870797 5.724469 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305596 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301489 4.958979 4.305258 0.000000 40 H 4.763257 4.299823 4.957986 2.472733 0.000000 41 H 8.203442 8.802596 10.084136 7.318121 5.417736 42 H 11.087427 12.242507 13.915527 11.560467 9.476997 43 H 9.722763 11.166687 13.133779 11.533018 9.224025 44 H 6.024558 7.104049 9.055599 8.290706 6.096699 45 H 4.825723 5.525580 7.338775 6.660934 4.586991 46 H 5.803485 6.868645 8.445203 6.372335 4.036969 47 H 5.371172 6.958299 8.858488 7.543625 5.157172 48 H 6.700473 8.105878 9.917534 8.081703 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562661 7.194097 6.082347 1.772483 0.000000 46 H 3.490576 6.393711 6.056788 4.762208 4.403496 47 H 4.891594 6.870749 5.982613 4.904772 4.822384 48 H 3.550471 5.129568 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694588428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000041 -0.000001 0.000006 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000000475 0.000000115 2 9 0.000000299 0.000001005 0.000000579 3 9 -0.000000197 0.000000553 -0.000000033 4 8 -0.000000136 0.000000012 -0.000000058 5 7 0.000000310 -0.000000370 0.000000638 6 7 0.000000706 -0.000000446 0.000000199 7 7 0.000001055 -0.000000414 0.000000852 8 7 -0.000000337 0.000000095 -0.000000278 9 7 -0.000000461 -0.000001925 -0.000001062 10 6 0.000000652 -0.000000458 0.000000220 11 6 0.000000865 0.000000067 0.000000567 12 6 0.000000330 0.000000123 0.000000393 13 6 0.000000055 0.000000325 0.000000114 14 6 -0.000000152 0.000000626 0.000000172 15 6 -0.000000428 0.000000725 -0.000000121 16 6 0.000000108 0.000000296 -0.000000009 17 6 -0.000000093 0.000000027 -0.000000001 18 6 -0.000000107 -0.000000217 -0.000000065 19 6 -0.000000120 -0.000001838 -0.000000665 20 6 -0.000000130 -0.000000621 -0.000000141 21 6 -0.000000205 -0.000000658 -0.000000698 22 6 -0.000000511 -0.000000936 -0.000000471 23 6 -0.000000313 -0.000001281 -0.000000652 24 6 -0.000000407 -0.000001048 -0.000001139 25 6 -0.000000604 -0.000000622 -0.000000579 26 6 0.000000009 0.000000599 0.000000223 27 6 -0.000000137 0.000000463 0.000000112 28 6 -0.000000094 0.000000656 0.000000191 29 6 -0.000000006 0.000001027 0.000000339 30 6 0.000000142 0.000001109 0.000000540 31 6 0.000000239 0.000000847 0.000000467 32 1 0.000000696 -0.000000930 0.000000290 33 1 0.000000629 0.000000293 0.000000620 34 1 -0.000000087 -0.000000104 -0.000000162 35 1 0.000000005 0.000000765 0.000000283 36 1 -0.000000001 0.000000027 -0.000000059 37 1 0.000000094 -0.000000638 -0.000000232 38 1 -0.000000081 -0.000001267 -0.000000430 39 1 -0.000000454 -0.000001261 -0.000000860 40 1 -0.000000434 -0.000000584 -0.000000499 41 1 -0.000000186 0.000000194 -0.000000108 42 1 0.000000022 0.000001156 0.000000402 43 1 0.000000260 0.000001356 0.000000687 44 1 0.000000509 0.000000397 0.000000554 45 1 0.000000419 0.000000052 0.000000331 46 1 -0.000000602 0.000000518 -0.000000322 47 1 -0.000000582 0.000000896 -0.000000179 48 1 -0.000000471 0.000000932 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000577 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 0.000000066 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -2.55D-11 DEPred=-1.22D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.75758694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.741885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976213 6.694761 2 9 0 -1.996083 10.814592 2.800343 3 9 0 2.385682 9.362138 -0.037213 4 8 0 1.081144 8.426675 4.478195 5 7 0 1.112109 11.203152 5.091041 6 7 0 2.121024 10.930783 5.943340 7 7 0 2.693657 12.620102 4.554222 8 7 0 -0.489478 7.380927 6.490347 9 7 0 3.765178 4.212910 11.971177 10 6 0 3.042572 11.805250 5.581964 11 6 0 1.470605 12.207280 4.271788 12 6 0 -0.110447 10.433798 5.115698 13 6 0 -0.055379 9.193664 4.183585 14 6 0 -1.352718 8.342371 4.378583 15 6 0 -1.365405 7.118357 3.455838 16 6 0 -1.475688 7.893880 5.808068 17 6 0 -2.183917 7.277332 8.050170 18 6 0 -0.864559 7.032005 7.769077 19 6 0 2.980338 4.693055 11.260707 20 6 0 0.123025 6.437690 8.679480 21 6 0 -0.115274 6.360997 10.059324 22 6 0 0.815516 5.787440 10.908887 23 6 0 2.015228 5.282803 10.387686 24 6 0 2.268785 5.360769 9.012035 25 6 0 1.328238 5.933685 8.171147 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184636 9.290389 1.977406 28 6 0 1.298773 9.721236 0.664972 29 6 0 0.334489 10.506841 0.054049 30 6 0 -0.784004 10.869557 0.796808 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999151 11.859981 6.084387 33 1 0 0.817729 12.603252 3.506361 34 1 0 0.899806 7.981502 5.328986 35 1 0 -2.211590 8.976504 4.141967 36 1 0 -2.733925 7.069896 8.956926 37 1 0 -1.029150 6.767861 10.479558 38 1 0 0.623848 5.735049 11.975153 39 1 0 3.197259 4.970151 8.609481 40 1 0 1.519169 5.987827 7.105232 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457845 10.824870 -0.975034 43 1 0 -1.571149 11.482244 0.371400 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252088 10.109405 6.148107 46 1 0 -0.484087 6.498932 3.637841 47 1 0 -2.259484 6.516001 3.635495 48 1 0 -1.365072 7.426617 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880610 5.595561 2.843477 0.000000 6 N 5.929240 5.180975 6.188514 3.081973 1.348521 7 N 7.626367 5.322558 5.638302 4.493418 2.190255 8 N 2.553723 5.260803 7.402755 2.758477 4.374076 9 N 9.342941 12.683791 13.138455 9.005811 10.160637 10 C 7.209981 5.840108 6.162422 4.059590 2.080916 11 C 6.591070 4.015303 5.244015 3.806213 1.344607 12 C 4.083912 3.010233 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595231 2.956774 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713114 6.333102 9.520158 4.973994 5.918809 18 C 2.540691 6.346387 8.771074 4.069492 5.336437 19 C 8.183347 11.567876 12.239156 7.971783 9.161683 20 C 3.979761 7.629689 9.468514 4.746035 6.046885 21 C 4.695408 8.721512 10.825973 6.070209 7.045337 22 C 6.069392 9.946147 11.621574 6.956286 7.953945 23 C 6.759369 10.210734 11.200747 6.758589 7.995036 24 C 6.292596 9.301527 9.895125 5.600533 7.130605 25 C 4.977807 7.982475 8.958217 4.462504 6.107459 26 C 5.260605 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621794 2.346561 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834919 3.615025 2.350759 4.945468 5.144008 30 C 6.921815 2.342287 3.607605 4.795734 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996723 6.915245 6.805622 4.783535 3.123007 33 H 6.773482 3.408123 5.051754 4.296236 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285819 6.224883 3.355215 4.111652 36 H 2.447842 7.243665 10.599966 6.037767 6.842577 37 H 4.419286 8.733919 11.357545 6.574296 7.300200 38 H 6.766168 10.809391 12.671099 7.978617 8.805086 39 H 7.118207 9.740348 9.732087 5.787315 7.455037 40 H 4.921866 7.361164 7.946781 3.611255 5.605558 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112972 43 H 7.363312 2.554621 4.507585 5.765148 5.436246 44 H 4.147545 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648920 5.471703 2.621514 5.175839 47 H 3.462407 4.386883 6.570148 3.939622 5.954463 48 H 4.608777 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428832 0.000000 9 N 9.174306 11.262338 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949263 0.000000 11 C 2.201494 1.321381 5.661944 11.333827 2.085490 12 C 2.431347 3.599747 3.369472 10.035812 3.469843 13 C 3.294093 4.408519 2.965739 10.002558 4.286390 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924711 3.169296 10.357389 6.776255 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026521 8.034773 2.305407 7.756076 7.342361 18 C 5.239035 7.363628 1.377528 6.858528 6.544692 19 C 8.241484 10.387357 6.482331 1.162447 9.101391 20 C 5.627286 7.864358 2.461130 5.389824 6.850479 21 C 6.544104 8.796171 3.730668 4.829842 7.723900 22 C 7.267392 9.518111 4.875009 3.508292 8.339660 23 C 7.187703 9.398165 5.085758 2.591224 8.166560 24 C 6.361115 8.529392 4.248290 3.509031 7.341353 25 C 5.528347 7.723645 2.867698 4.831147 6.642145 26 C 4.020013 4.364046 4.422003 11.336531 4.649142 27 C 4.392761 4.472596 5.178353 11.502846 4.771718 28 C 5.477250 5.047315 6.527625 12.816205 5.617896 29 C 6.168888 5.503008 7.202513 13.906874 6.291058 30 C 5.910138 5.410795 6.683837 13.779425 6.198058 31 C 4.904452 4.860915 5.358899 12.560476 5.426611 32 H 2.100158 2.150233 6.354095 9.653329 1.081882 33 H 3.230262 2.148815 6.155131 12.277557 3.145609 34 H 3.250702 5.033366 1.907763 8.156676 4.390500 35 H 5.082883 6.124313 3.320606 10.941212 6.138535 36 H 6.896280 8.924530 3.349372 7.712745 8.196454 37 H 6.915981 9.122370 4.071966 5.633675 8.120384 38 H 8.100614 10.332389 5.833653 3.490685 9.141686 39 H 6.617834 8.672974 4.888211 3.492413 7.477190 40 H 5.113222 7.202370 2.520610 5.645557 6.203508 41 H 4.183810 4.542652 4.921152 10.694481 4.576746 42 H 7.116269 6.228514 8.275873 14.908416 7.115910 43 H 6.706919 6.081060 7.445288 14.692666 6.967117 44 H 3.259193 3.956113 4.080551 10.965831 4.116206 45 H 2.519574 4.185867 2.760086 9.209519 3.748492 46 H 5.634113 6.957480 2.985755 9.629468 6.661377 47 H 6.633649 7.914399 3.468601 10.539658 7.738003 48 H 6.077368 6.932106 4.175957 11.318650 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206670 4.782643 4.811807 3.912257 4.669381 18 C 6.668395 4.379645 4.264188 3.667534 4.343079 19 C 10.372457 8.959364 8.919457 8.913838 9.256541 20 C 7.384572 5.359471 5.276391 4.929842 5.474045 21 C 8.377924 6.405245 6.523182 6.142307 6.763317 22 C 9.257137 7.483788 7.588842 7.339876 7.878813 23 C 9.254686 7.671056 7.620572 7.537462 7.927702 24 C 8.365510 6.824793 6.588380 6.593490 6.867880 25 C 7.388049 5.626419 5.333152 5.231905 5.558174 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661447 28 C 4.383955 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352959 4.392765 3.848346 4.420319 4.634649 31 C 3.662051 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626974 33 H 1.081165 2.856223 3.584165 4.860733 5.903617 34 H 4.393254 2.660800 1.921889 2.471307 3.063475 35 H 4.900340 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623948 6.561563 6.817040 6.309174 7.040494 38 H 10.096960 8.346828 8.551719 8.271204 8.857166 39 H 8.612372 7.280032 6.928656 7.069275 7.210598 40 H 6.834644 5.136200 4.614392 4.607193 4.787164 41 H 4.015247 3.823539 2.724450 3.859962 3.813352 42 H 5.519591 6.129675 5.434664 6.172695 6.057649 43 H 4.999096 5.073584 4.697649 5.095491 5.347859 44 H 2.719969 1.091225 2.188401 2.810801 4.221649 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066955 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749562 10.282112 6.756334 27 C 4.868423 7.230354 6.545453 10.513787 7.360891 28 C 6.122770 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983877 8.545985 12.899217 9.539432 30 C 5.869056 8.214323 7.959010 12.720560 9.088492 31 C 4.527719 6.852620 6.606897 11.480714 7.760636 32 H 6.766105 7.943256 7.057139 8.899276 7.152630 33 H 5.721521 7.617185 7.213850 11.286185 8.078238 34 H 2.424906 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825985 2.737695 2.728291 4.581595 2.162591 38 H 6.863055 5.066327 4.646345 2.673804 3.406755 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916734 10.609859 43 H 6.514816 8.776120 8.661958 13.615657 9.866202 44 H 3.377433 5.133823 5.001934 9.873138 6.122230 45 H 2.553699 3.920516 3.531721 8.119366 4.475495 46 H 2.763881 4.792075 4.182827 8.565717 5.078431 47 H 2.689416 4.480479 4.393015 9.429884 5.578913 48 H 3.434330 5.703757 5.399356 10.233998 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030430 9.070770 9.022836 7.913551 6.703412 27 C 8.694165 9.600951 9.353259 8.130394 7.046312 28 C 10.076934 10.983901 10.711870 9.467210 8.407680 29 C 10.839550 11.846166 11.700406 10.510426 9.369556 30 C 10.323203 11.429809 11.446941 10.351629 9.121693 31 C 8.969756 10.100237 10.178809 9.135876 7.874104 32 H 7.935203 8.383740 8.106393 7.335193 6.827103 33 H 9.098217 10.062439 10.118083 9.212577 8.154997 34 H 5.102208 5.996358 5.841027 4.723049 3.529163 35 H 6.800775 8.069988 8.397525 7.540879 6.166313 36 H 2.928337 4.248927 5.272119 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245261 9.037396 8.658446 7.383514 6.400753 42 H 11.916866 12.912444 12.737793 11.527248 10.408358 43 H 11.054529 12.213337 12.313454 11.264019 10.001450 44 H 7.089038 8.246147 8.555586 7.777355 6.541476 45 H 5.419123 6.517990 6.812550 6.091505 4.901710 46 H 6.433545 7.420465 7.299723 6.144565 4.914762 47 H 6.774012 7.930237 8.086163 7.123690 5.812312 48 H 7.826135 8.928378 8.927832 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421552 7.185103 7.198473 33 H 3.146064 3.667068 4.075649 4.067790 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631760 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335656 9.140602 10.510365 11.159334 10.518539 38 H 10.050169 10.625906 12.011053 12.843926 12.381462 39 H 8.135202 8.166978 9.449460 10.585169 10.568411 40 H 5.882160 6.108472 7.447407 8.458376 8.302536 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021870 4.968830 0.000000 35 H 2.829146 7.117636 4.768026 3.475605 0.000000 36 H 7.850471 8.748183 8.540546 5.215072 5.204980 37 H 9.141715 8.398276 9.278374 5.632246 6.814788 38 H 11.035849 9.143773 10.905513 7.020986 8.938990 39 H 9.430107 7.381659 9.485158 5.010806 8.078688 40 H 7.114329 6.455589 7.563579 2.741058 5.624206 41 H 3.368866 5.263975 4.229926 3.170420 4.520191 42 H 3.389600 7.965409 4.834776 6.929700 6.060201 43 H 2.135722 7.988062 4.097728 6.552745 4.572316 44 H 2.805731 5.153782 2.678458 3.641382 2.557891 45 H 4.104094 4.598001 3.787163 2.554563 3.024519 46 H 4.246287 7.404449 6.242975 2.640671 3.062152 47 H 4.424731 8.586368 6.822063 3.872559 2.512545 48 H 3.062972 7.870788 5.724484 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305622 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802569 10.084116 7.318152 5.417774 42 H 11.087428 12.242474 13.915501 11.560496 9.477030 43 H 9.722763 11.166648 13.133748 11.533041 9.224054 44 H 6.024552 7.103977 9.055538 8.290726 6.096735 45 H 4.825722 5.525506 7.338713 6.660953 4.587030 46 H 5.803486 6.868662 8.445224 6.372337 4.036962 47 H 5.371175 6.958330 8.858520 7.543622 5.157156 48 H 6.700475 8.105886 9.917546 8.081708 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393715 6.056793 4.762207 4.403496 47 H 4.891593 6.870750 5.982616 4.904770 4.822386 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696687387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000051 0.000001 -0.000007 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3292 3009. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000499 0.000000196 2 9 0.000000299 0.000000994 0.000000617 3 9 -0.000000239 0.000000566 0.000000007 4 8 -0.000000091 0.000000001 -0.000000075 5 7 0.000000902 0.000000083 0.000000337 6 7 0.000000296 -0.000000414 0.000000261 7 7 0.000000788 -0.000000227 0.000000344 8 7 -0.000000104 -0.000000028 -0.000000121 9 7 -0.000000559 -0.000001891 -0.000001158 10 6 0.000000807 -0.000000821 0.000000629 11 6 0.000000319 -0.000000238 0.000000633 12 6 0.000000495 0.000000270 0.000000399 13 6 0.000000053 0.000000325 0.000000188 14 6 -0.000000100 0.000000518 0.000000025 15 6 -0.000000481 0.000000748 -0.000000153 16 6 -0.000000107 0.000000318 0.000000140 17 6 -0.000000121 0.000000122 -0.000000040 18 6 -0.000000193 -0.000000096 -0.000000381 19 6 -0.000000282 -0.000001693 -0.000000788 20 6 -0.000000241 -0.000000520 -0.000000529 21 6 -0.000000090 -0.000000810 -0.000000097 22 6 -0.000000064 -0.000001199 -0.000000551 23 6 -0.000000452 -0.000001208 -0.000000876 24 6 -0.000000413 -0.000001066 -0.000000546 25 6 -0.000000182 -0.000000767 -0.000000570 26 6 0.000000068 0.000000525 0.000000213 27 6 -0.000000104 0.000000466 0.000000076 28 6 -0.000000131 0.000000687 0.000000146 29 6 0.000000057 0.000000969 0.000000364 30 6 0.000000161 0.000001102 0.000000507 31 6 0.000000152 0.000000868 0.000000460 32 1 0.000000859 -0.000000886 0.000000378 33 1 0.000000847 0.000000240 0.000000770 34 1 -0.000000165 -0.000000065 -0.000000157 35 1 -0.000000010 0.000000824 0.000000266 36 1 -0.000000098 0.000000016 -0.000000024 37 1 -0.000000082 -0.000000640 -0.000000201 38 1 -0.000000132 -0.000001290 -0.000000590 39 1 -0.000000561 -0.000001161 -0.000000863 40 1 -0.000000410 -0.000000535 -0.000000583 41 1 -0.000000205 0.000000220 -0.000000095 42 1 0.000000009 0.000001158 0.000000420 43 1 0.000000257 0.000001353 0.000000684 44 1 0.000000527 0.000000373 0.000000586 45 1 0.000000376 -0.000000032 0.000000303 46 1 -0.000000567 0.000000514 -0.000000303 47 1 -0.000000575 0.000000902 -0.000000170 48 1 -0.000000470 0.000000925 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000064 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 5.05D-11 DEPred=-1.74D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.44888962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07515 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00001 0.00001 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10827 D13 0.04396 -0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57520 -0.00000 0.00000 -0.00002 -0.00002 2.57518 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53883 D18 -0.60676 -0.00000 0.00000 -0.00002 -0.00002 -0.60678 D19 -2.64701 -0.00000 0.00000 -0.00002 -0.00002 -2.64703 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12470 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 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D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00620 0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 -0.00000 -0.00000 -3.11732 D88 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.297318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976235 6.694774 2 9 0 -1.996085 10.814594 2.800337 3 9 0 2.385671 9.362113 -0.037219 4 8 0 1.081143 8.426686 4.478201 5 7 0 1.112117 11.203159 5.091033 6 7 0 2.121018 10.930802 5.943352 7 7 0 2.693686 12.620080 4.554201 8 7 0 -0.489478 7.380942 6.490356 9 7 0 3.765179 4.212891 11.971169 10 6 0 3.042579 11.805251 5.581967 11 6 0 1.470633 12.207264 4.271760 12 6 0 -0.110444 10.433814 5.115691 13 6 0 -0.055380 9.193674 4.183586 14 6 0 -1.352720 8.342384 4.378592 15 6 0 -1.365413 7.118366 3.455853 16 6 0 -1.475687 7.893899 5.808080 17 6 0 -2.183916 7.277347 8.050181 18 6 0 -0.864558 7.032016 7.769086 19 6 0 2.980338 4.693041 11.260702 20 6 0 0.123024 6.437692 8.679485 21 6 0 -0.115306 6.360924 10.059320 22 6 0 0.815484 5.787360 10.908878 23 6 0 2.015229 5.282795 10.387684 24 6 0 2.268816 5.360835 9.012043 25 6 0 1.328269 5.933755 8.171159 26 6 0 0.068226 9.646934 2.734245 27 6 0 1.184630 9.290381 1.977403 28 6 0 1.298764 9.721218 0.664966 29 6 0 0.334480 10.506820 0.054040 30 6 0 -0.784011 10.869543 0.796799 31 6 0 -0.896216 10.438664 2.108265 32 1 0 3.999152 11.859985 6.084402 33 1 0 0.817772 12.603223 3.506315 34 1 0 0.899803 7.981516 5.328992 35 1 0 -2.211591 8.976518 4.141976 36 1 0 -2.733925 7.069915 8.956936 37 1 0 -1.029210 6.767727 10.479552 38 1 0 0.623790 5.734910 11.975136 39 1 0 3.197315 4.970272 8.609494 40 1 0 1.519226 5.987954 7.105251 41 1 0 1.957972 8.676788 2.422372 42 1 0 0.457833 10.824841 -0.975046 43 1 0 -1.571156 11.482228 0.371388 44 1 0 -0.941233 11.084649 4.838246 45 1 0 -0.252089 10.109428 6.148102 46 1 0 -0.484094 6.498941 3.637854 47 1 0 -2.259491 6.516012 3.635517 48 1 0 -1.365084 7.426622 2.407485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634942 4.241069 4.792268 0.000000 5 N 5.440881 3.880618 5.595566 2.843471 0.000000 6 N 5.929231 5.180983 6.188543 3.081981 1.348521 7 N 7.626370 5.322572 5.638294 4.493399 2.190254 8 N 2.553722 5.260805 7.402753 2.758478 4.374078 9 N 9.342943 12.683800 13.138451 9.005814 10.160652 10 C 7.209975 5.840120 6.162443 4.059585 2.080916 11 C 6.591078 4.015315 5.243995 3.806192 1.344607 12 C 4.083917 3.010233 5.825085 2.419678 1.444700 13 C 4.031221 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002770 5.874930 2.437359 3.842790 15 C 3.712597 3.806514 5.595228 2.956777 5.049505 16 C 1.734742 4.224665 7.157741 2.930840 4.261701 17 C 1.713113 6.333107 9.520157 4.973995 5.918816 18 C 2.540692 6.346394 8.771074 4.069494 5.336446 19 C 8.183349 11.567885 12.239153 7.971785 9.161698 20 C 3.979761 7.629697 9.468513 4.746038 6.046898 21 C 4.695407 8.721545 10.825993 6.070235 7.045402 22 C 6.069392 9.946177 11.621591 6.956309 7.954005 23 C 6.759372 10.210743 11.200744 6.758592 7.995051 24 C 6.292600 9.301514 9.895101 5.600512 7.130570 25 C 4.977812 7.982458 8.958192 4.462478 6.107415 26 C 5.260606 2.372589 3.623905 2.357199 3.010979 27 C 6.418348 3.621794 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032857 4.671301 29 C 7.834919 3.615025 2.350759 4.945469 5.144016 30 C 6.921816 2.342287 3.607605 4.795735 4.706065 31 C 5.601526 1.352774 4.066060 3.684372 3.676243 32 H 7.996713 6.915258 6.805655 4.783535 3.123007 33 H 6.773498 3.408136 5.051707 4.296207 2.134982 34 H 4.098488 4.775625 5.736730 0.977193 3.237389 35 H 2.843255 2.285817 6.224883 3.355214 4.111651 36 H 2.447840 7.243669 10.599965 6.037768 6.842585 37 H 4.419284 8.733975 11.357584 6.574340 7.300307 38 H 6.766166 10.809434 12.671129 7.978651 8.805175 39 H 7.118212 9.740319 9.732044 5.787276 7.454965 40 H 4.921873 7.361124 7.946732 3.611194 5.605460 41 H 6.555466 4.510836 2.588858 2.248958 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112980 43 H 7.363313 2.554622 4.507585 5.765148 5.436256 44 H 4.147556 2.310566 6.148624 3.359227 2.072244 45 H 3.493723 3.840092 6.765682 2.719872 2.043209 46 H 4.204661 4.648915 5.471696 2.621516 5.175837 47 H 3.462402 4.386880 6.570145 3.939623 5.954463 48 H 4.608774 3.468552 4.877588 3.357383 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440203 6.428826 0.000000 9 N 9.174320 11.262342 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949270 0.000000 11 C 2.201495 1.321381 5.661942 11.333836 2.085491 12 C 2.431346 3.599747 3.369480 10.035831 3.469843 13 C 3.294100 4.408512 2.965743 10.002565 4.286391 14 C 4.606000 5.890919 2.475703 10.044542 5.723479 15 C 5.733892 6.924703 3.169293 10.357382 6.776256 16 C 4.709285 6.425938 1.304314 8.888203 5.980346 17 C 6.026517 8.034779 2.305407 7.756079 7.342359 18 C 5.239036 7.363630 1.377528 6.858530 6.544691 19 C 8.241498 10.387361 6.482332 1.162447 9.101397 20 C 5.627293 7.864362 2.461130 5.389825 6.850482 21 C 6.544167 8.796239 3.730676 4.829841 7.723964 22 C 7.267452 9.518174 4.875014 3.508292 8.339720 23 C 7.187716 9.398170 5.085759 2.591224 8.166566 24 C 6.361072 8.529333 4.248285 3.509031 7.341296 25 C 5.528295 7.723580 2.867691 4.831147 6.642080 26 C 4.020030 4.364043 4.422005 11.336536 4.649153 27 C 4.392784 4.472587 5.178353 11.502847 4.771732 28 C 5.477277 5.047312 6.527624 12.816204 5.617916 29 C 6.168912 5.503014 7.202513 13.906876 6.291081 30 C 5.910158 5.410806 6.683838 13.779430 6.198078 31 C 4.904467 4.860924 5.358901 12.560482 5.426627 32 H 2.100159 2.150233 6.354088 9.653332 1.081882 33 H 3.230262 2.148814 6.155130 12.277566 3.145610 34 H 3.250706 5.033349 1.907762 8.156680 4.390494 35 H 5.082881 6.124314 3.320606 10.941215 6.138535 36 H 6.896275 8.924538 3.349373 7.712751 8.196452 37 H 6.916085 9.122487 4.071980 5.633673 8.120495 38 H 8.100704 10.332489 5.833661 3.490685 9.141783 39 H 6.617752 8.672866 4.888202 3.492414 7.477085 40 H 5.113112 7.202244 2.520596 5.645556 6.203382 41 H 4.183834 4.542634 4.921151 10.694480 4.576756 42 H 7.116295 6.228522 8.275873 14.908417 7.115935 43 H 6.706937 6.081077 7.445290 14.692673 6.967139 44 H 3.259189 3.956118 4.080563 10.965854 4.116206 45 H 2.519567 4.185868 2.760096 9.209544 3.748488 46 H 5.634121 6.957465 2.985753 9.629459 6.661375 47 H 6.633652 7.914392 3.468596 10.539644 7.738001 48 H 6.077380 6.932101 4.175956 11.318644 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379085 1.552353 0.000000 14 C 4.787487 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444833 2.965546 2.519062 1.503228 2.479230 17 C 7.206682 4.782655 4.811811 3.912256 4.669375 18 C 6.668403 4.379660 4.264193 3.667535 4.343074 19 C 10.372466 8.959384 8.919464 8.913839 9.256534 20 C 7.384582 5.359489 5.276398 4.929843 5.474038 21 C 8.377992 6.405304 6.523214 6.142316 6.763303 22 C 9.257198 7.483842 7.588869 7.339884 7.878799 23 C 9.254696 7.671075 7.620580 7.537463 7.927695 24 C 8.365463 6.824775 6.588364 6.593484 6.867881 25 C 7.387997 5.626394 5.333131 5.231898 5.558177 26 C 3.299392 2.514436 1.523585 2.534722 2.994945 27 C 3.722107 3.582389 2.532631 3.619745 3.661445 28 C 4.383940 4.722565 3.806927 4.766820 4.654216 29 C 4.687378 5.081693 4.350803 5.121834 5.093485 30 C 4.352962 4.392765 3.848346 4.420318 4.634644 31 C 3.662053 3.108388 2.562023 3.123647 3.613933 32 H 3.130445 4.456585 5.211674 6.627658 7.626977 33 H 1.081165 2.856224 3.584148 4.860726 5.903600 34 H 4.393237 2.660801 1.921889 2.471304 3.063475 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125364 5.740525 5.871102 4.948549 5.668959 37 H 8.624063 6.561655 6.817092 6.309192 7.040478 38 H 10.097055 8.346903 8.551759 8.271215 8.857148 39 H 8.612283 7.279988 6.928623 7.069264 7.210604 40 H 6.834534 5.136132 4.614342 4.607178 4.787179 41 H 4.015221 3.823539 2.724450 3.859962 3.813351 42 H 5.519586 6.129676 5.434664 6.172693 6.057644 43 H 4.999106 5.073585 4.697649 5.095490 5.347854 44 H 2.719976 1.091225 2.188402 2.810804 4.221651 45 H 3.299901 1.091403 2.176378 2.732215 4.175422 46 H 6.066938 4.219815 2.782661 2.168291 1.092490 47 H 6.834397 4.707281 3.511177 2.170260 1.092926 48 H 5.862709 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607239 5.696087 0.000000 20 C 3.594633 2.534367 1.468798 4.227379 0.000000 21 C 4.719501 3.025826 2.501383 3.715933 1.402369 22 C 5.975376 4.403251 3.772268 2.451103 2.423350 23 C 6.322748 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942168 3.762423 2.451260 2.423766 25 C 4.157941 3.762355 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749566 10.282116 6.756339 27 C 4.868422 7.230355 6.545454 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573662 8.983878 8.545986 12.899219 9.539435 30 C 5.869056 8.214326 7.959013 12.720565 9.088496 31 C 4.527720 6.852623 6.606901 11.480721 7.760641 32 H 6.766097 7.943248 7.057133 8.899278 7.152628 33 H 5.721522 7.617204 7.213861 11.286194 8.078251 34 H 2.424903 4.172534 3.157305 7.094214 3.769958 35 H 2.118849 4.261691 4.330302 9.796967 5.699566 36 H 3.489614 1.080623 2.215166 6.603762 2.939191 37 H 4.825998 2.737682 2.728293 4.581593 2.162592 38 H 6.863062 5.066320 4.646345 2.673804 3.406756 39 H 6.183241 5.881588 4.632050 2.674479 3.407269 40 H 3.779522 4.033446 2.685735 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894349 42 H 7.638044 10.050784 9.622582 13.916735 10.609861 43 H 6.514817 8.776123 8.661962 13.615664 9.866208 44 H 3.377441 5.133841 5.001953 9.873161 6.122252 45 H 2.553699 3.920528 3.531738 8.119391 4.475517 46 H 2.763882 4.792070 4.182821 8.565709 5.078423 47 H 2.689414 4.480468 4.393004 9.429871 5.578900 48 H 3.434330 5.703751 5.399352 10.233992 6.521536 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030459 9.070796 9.022841 7.913532 6.703390 27 C 8.694190 9.600972 9.353260 8.130372 7.046288 28 C 10.076957 10.983922 10.711871 9.467188 8.407656 29 C 10.839575 11.846188 11.700408 10.510406 9.369533 30 C 10.323232 11.429835 11.446947 10.351611 9.121673 31 C 8.969786 10.100264 10.178815 9.135859 7.874085 32 H 7.935264 8.383799 8.106394 7.335128 6.827033 33 H 9.098286 10.062501 10.118094 9.212533 8.154948 34 H 5.102232 5.996379 5.841031 4.723032 3.529139 35 H 6.800787 8.069999 8.397528 7.540873 6.166306 36 H 2.928325 4.248921 5.272125 5.286910 4.290656 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157998 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245282 9.037414 8.658445 7.383491 6.400727 42 H 11.916890 12.912466 12.737794 11.527227 10.408335 43 H 11.054559 12.213364 12.313460 11.264002 10.001431 44 H 7.089101 8.246205 8.555609 7.777342 6.541457 45 H 5.419190 6.518050 6.812575 6.091491 4.901687 46 H 6.433527 7.420447 7.299714 6.144567 4.914768 47 H 6.773982 7.930208 8.086150 7.123695 5.812322 48 H 7.826125 8.928367 8.927827 7.816194 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619015 5.602842 6.421582 7.185134 7.198498 33 H 3.146038 3.667026 4.075607 4.067761 3.593443 34 H 3.193407 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294859 8.306589 9.594205 10.024420 9.210168 37 H 8.335705 9.140645 10.510408 11.159380 10.518589 38 H 10.050207 10.625939 12.011087 12.843962 12.381502 39 H 8.135166 8.166938 9.449419 10.585130 10.568376 40 H 5.882111 6.108421 7.447358 8.458330 8.302493 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651558 4.732834 5.438463 5.221466 47 H 4.004152 4.723181 5.635486 5.956695 5.402648 48 H 2.662882 3.187415 3.923982 4.232593 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464863 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431291 5.021866 4.968809 0.000000 35 H 2.829145 7.117636 4.768028 3.475602 0.000000 36 H 7.850474 8.748175 8.540569 5.215072 5.204979 37 H 9.141767 8.398385 9.278490 5.632285 6.814811 38 H 11.035890 9.143871 10.905608 7.021015 8.939005 39 H 9.430073 7.381543 9.485073 5.010773 8.078675 40 H 7.114285 6.455457 7.563476 2.740998 5.624190 41 H 3.368866 5.263993 4.229880 3.170420 4.520192 42 H 3.389600 7.965442 4.834749 6.929699 6.060201 43 H 2.135722 7.988089 4.097728 6.552744 4.572316 44 H 2.805730 5.153781 2.678471 3.641384 2.557893 45 H 4.104093 4.597996 3.787169 2.554566 3.024512 46 H 4.246281 7.404450 6.242949 2.640671 3.062152 47 H 4.424728 8.586368 6.822051 3.872557 2.512546 48 H 3.062967 7.870799 5.724465 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305587 0.000000 38 H 4.708080 2.456805 0.000000 39 H 6.301494 4.958979 4.305259 0.000000 40 H 4.763263 4.299823 4.957986 2.472732 0.000000 41 H 8.203442 8.802608 10.084146 7.318108 5.417719 42 H 11.087428 12.242519 13.915537 11.560456 9.476984 43 H 9.722766 11.166700 13.133789 11.533008 9.224013 44 H 6.024570 7.104075 9.055618 8.290687 6.096677 45 H 4.825733 5.525608 7.338795 6.660914 4.586965 46 H 5.803481 6.868640 8.445201 6.372347 4.036984 47 H 5.371164 6.958287 8.858480 7.543639 5.157190 48 H 6.700468 8.105875 9.917533 8.081711 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476564 5.984919 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490573 6.393707 6.056785 4.762209 4.403497 47 H 4.891592 6.870746 5.982612 4.904774 4.822384 48 H 3.550470 5.129565 4.542697 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694516316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000062 -0.000005 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 0.000000509 0.000000056 2 9 0.000000280 0.000001012 0.000000580 3 9 -0.000000219 0.000000568 -0.000000019 4 8 -0.000000132 0.000000017 -0.000000082 5 7 0.000000385 -0.000000215 0.000000549 6 7 0.000000722 -0.000000537 0.000000197 7 7 0.000000880 -0.000000337 0.000000725 8 7 -0.000000399 0.000000045 -0.000000152 9 7 -0.000000382 -0.000001964 -0.000000990 10 6 0.000000655 -0.000000521 0.000000325 11 6 0.000000938 0.000000039 0.000000601 12 6 0.000000300 0.000000075 0.000000427 13 6 0.000000021 0.000000342 0.000000077 14 6 -0.000000152 0.000000697 0.000000159 15 6 -0.000000409 0.000000700 -0.000000106 16 6 0.000000157 0.000000240 -0.000000092 17 6 0.000000010 -0.000000002 -0.000000016 18 6 -0.000000064 -0.000000228 -0.000000033 19 6 -0.000000353 -0.000001716 -0.000000878 20 6 -0.000000201 -0.000000576 -0.000000163 21 6 -0.000000133 -0.000000692 -0.000000677 22 6 -0.000000332 -0.000001008 -0.000000524 23 6 -0.000000352 -0.000001248 -0.000000673 24 6 -0.000000433 -0.000001075 -0.000000980 25 6 -0.000000541 -0.000000682 -0.000000489 26 6 0.000000013 0.000000608 0.000000263 27 6 -0.000000113 0.000000459 0.000000089 28 6 -0.000000054 0.000000621 0.000000211 29 6 -0.000000025 0.000001047 0.000000340 30 6 0.000000148 0.000001110 0.000000501 31 6 0.000000229 0.000000862 0.000000477 32 1 0.000000726 -0.000000912 0.000000295 33 1 0.000000666 0.000000265 0.000000662 34 1 -0.000000071 -0.000000126 -0.000000132 35 1 -0.000000013 0.000000765 0.000000283 36 1 0.000000009 0.000000032 -0.000000025 37 1 0.000000066 -0.000000607 -0.000000232 38 1 -0.000000079 -0.000001250 -0.000000476 39 1 -0.000000502 -0.000001247 -0.000000853 40 1 -0.000000448 -0.000000576 -0.000000539 41 1 -0.000000175 0.000000195 -0.000000117 42 1 0.000000023 0.000001156 0.000000406 43 1 0.000000262 0.000001351 0.000000698 44 1 0.000000496 0.000000404 0.000000507 45 1 0.000000398 0.000000033 0.000000371 46 1 -0.000000606 0.000000514 -0.000000321 47 1 -0.000000592 0.000000902 -0.000000168 48 1 -0.000000471 0.000000952 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000061 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.86D-11 DEPred=-3.30D-11 R= 5.65D-01 Trust test= 5.65D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.37721561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Quartic linear search produced a step of -0.31663. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 -0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 -0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 -0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R31 2.77563 -0.00000 -0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85632 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 -0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 -0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 -0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 -0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.701099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976238 6.694773 2 9 0 -1.996085 10.814591 2.800338 3 9 0 2.385676 9.362122 -0.037217 4 8 0 1.081144 8.426682 4.478198 5 7 0 1.112113 11.203158 5.091035 6 7 0 2.121019 10.930797 5.943347 7 7 0 2.693673 12.620091 4.554208 8 7 0 -0.489478 7.380934 6.490352 9 7 0 3.765176 4.212891 11.971170 10 6 0 3.042574 11.805253 5.581966 11 6 0 1.470621 12.207271 4.271769 12 6 0 -0.110446 10.433808 5.115693 13 6 0 -0.055379 9.193670 4.183585 14 6 0 -1.352719 8.342378 4.378589 15 6 0 -1.365408 7.118361 3.455849 16 6 0 -1.475687 7.893892 5.808076 17 6 0 -2.183913 7.277353 8.050181 18 6 0 -0.864557 7.032015 7.769084 19 6 0 2.980336 4.693040 11.260702 20 6 0 0.123024 6.437692 8.679484 21 6 0 -0.115296 6.360945 10.059321 22 6 0 0.815494 5.787383 10.908881 23 6 0 2.015228 5.282794 10.387684 24 6 0 2.268806 5.360812 9.012040 25 6 0 1.328259 5.933733 8.171155 26 6 0 0.068227 9.646934 2.734245 27 6 0 1.184633 9.290384 1.977404 28 6 0 1.298768 9.721224 0.664968 29 6 0 0.334483 10.506827 0.054043 30 6 0 -0.784009 10.869546 0.796801 31 6 0 -0.896215 10.438664 2.108266 32 1 0 3.999150 11.859988 6.084396 33 1 0 0.817753 12.603234 3.506331 34 1 0 0.899805 7.981510 5.328989 35 1 0 -2.211591 8.976511 4.141972 36 1 0 -2.733921 7.069926 8.956939 37 1 0 -1.029191 6.767768 10.479554 38 1 0 0.623807 5.734950 11.975141 39 1 0 3.197296 4.970231 8.609489 40 1 0 1.519208 5.987915 7.105245 41 1 0 1.957975 8.676791 2.422372 42 1 0 0.457837 10.824850 -0.975043 43 1 0 -1.571154 11.482231 0.371391 44 1 0 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6.333102 9.520158 4.973994 5.918807 18 C 2.540692 6.346391 8.771074 4.069494 5.336441 19 C 8.183349 11.567883 12.239155 7.971786 9.161696 20 C 3.979761 7.629694 9.468514 4.746038 6.046894 21 C 4.695407 8.721535 10.825987 6.070228 7.045383 22 C 6.069392 9.946169 11.621587 6.956303 7.953989 23 C 6.759371 10.210741 11.200746 6.758592 7.995049 24 C 6.292599 9.301518 9.895109 5.600519 7.130583 25 C 4.977811 7.982463 8.958200 4.462487 6.107430 26 C 5.260603 2.372589 3.623905 2.357199 3.010977 27 C 6.418346 3.621794 2.346560 2.647766 3.654950 28 C 7.588035 4.075698 1.342902 4.032856 4.671299 29 C 7.834917 3.615025 2.350759 4.945468 5.144013 30 C 6.921813 2.342287 3.607605 4.795735 4.706062 31 C 5.601522 1.352775 4.066060 3.684372 3.676240 32 H 7.996708 6.915254 6.805643 4.783536 3.123007 33 H 6.773483 3.408131 5.051725 4.296218 2.134982 34 H 4.098488 4.775626 5.736729 0.977193 3.237393 35 H 2.843253 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243663 10.599965 6.037767 6.842572 37 H 4.419284 8.733959 11.357573 6.574328 7.300275 38 H 6.766167 10.809422 12.671121 7.978642 8.805149 39 H 7.118211 9.740328 9.732058 5.787289 7.454990 40 H 4.921871 7.361136 7.946748 3.611213 5.605491 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868624 4.502815 2.595313 5.989788 6.112977 43 H 7.363310 2.554622 4.507585 5.765148 5.436252 44 H 4.147543 2.310566 6.148625 3.359227 2.072243 45 H 3.493714 3.840094 6.765681 2.719871 2.043209 46 H 4.204666 4.648918 5.471701 2.621515 5.175838 47 H 3.462411 4.386882 6.570148 3.939622 5.954463 48 H 4.608779 3.468555 4.877590 3.357380 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428831 0.000000 9 N 9.174321 11.262347 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949275 0.000000 11 C 2.201494 1.321381 5.661946 11.333838 2.085491 12 C 2.431346 3.599747 3.369480 10.035827 3.469843 13 C 3.294098 4.408515 2.965743 10.002564 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733890 6.924707 3.169292 10.357382 6.776256 16 C 4.709286 6.425939 1.304314 8.888203 5.980347 17 C 6.026511 8.034769 2.305407 7.756078 7.342352 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241499 10.387366 6.482332 1.162447 9.101401 20 C 5.627292 7.864362 2.461130 5.389825 6.850482 21 C 6.544149 8.796220 3.730674 4.829842 7.723946 22 C 7.267436 9.518158 4.875013 3.508292 8.339705 23 C 7.187716 9.398173 5.085758 2.591224 8.166569 24 C 6.361088 8.529355 4.248286 3.509031 7.341318 25 C 5.528313 7.723603 2.867692 4.831147 6.642103 26 C 4.020024 4.364045 4.422006 11.336536 4.649150 27 C 4.392776 4.472591 5.178354 11.502848 4.771727 28 C 5.477267 5.047314 6.527625 12.816206 5.617910 29 C 6.168903 5.503013 7.202514 13.906877 6.291073 30 C 5.910150 5.410802 6.683838 13.779430 6.198071 31 C 4.904461 4.860921 5.358902 12.560482 5.426621 32 H 2.100159 2.150233 6.354094 9.653339 1.081882 33 H 3.230262 2.148814 6.155133 12.277568 3.145609 34 H 3.250707 5.033357 1.907764 8.156680 4.390498 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896267 8.924524 3.349373 7.712750 8.196442 37 H 6.916055 9.122452 4.071977 5.633673 8.120463 38 H 8.100679 10.332461 5.833659 3.490685 9.141757 39 H 6.617781 8.672906 4.888203 3.492414 7.477123 40 H 5.113147 7.202286 2.520598 5.645557 6.203423 41 H 4.183825 4.542642 4.921152 10.694481 4.576753 42 H 7.116285 6.228520 8.275874 14.908418 7.115927 43 H 6.706930 6.081071 7.445290 14.692672 6.967131 44 H 3.259190 3.956116 4.080561 10.965849 4.116205 45 H 2.519569 4.185867 2.760095 9.209538 3.748490 46 H 5.634118 6.957472 2.985751 9.629458 6.661376 47 H 6.633651 7.914395 3.468595 10.539645 7.738002 48 H 6.077376 6.932104 4.175955 11.318644 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444833 2.965543 2.519061 1.503228 2.479230 17 C 7.206671 4.782645 4.811808 3.912256 4.669381 18 C 6.668399 4.379653 4.264191 3.667535 4.343076 19 C 10.372468 8.959380 8.919464 8.913839 9.256534 20 C 7.384579 5.359483 5.276396 4.929843 5.474040 21 C 8.377972 6.405286 6.523205 6.142313 6.763306 22 C 9.257182 7.483826 7.588862 7.339881 7.878802 23 C 9.254696 7.671070 7.620578 7.537463 7.927695 24 C 8.365481 6.824781 6.588370 6.593485 6.867878 25 C 7.388015 5.626402 5.333138 5.231899 5.558174 26 C 3.299396 2.514436 1.523585 2.534723 2.994947 27 C 3.722114 3.582389 2.532631 3.619746 3.661447 28 C 4.383946 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081693 4.350803 5.121835 5.093488 30 C 4.352961 4.392765 3.848346 4.420319 4.634647 31 C 3.662053 3.108388 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856223 3.584154 4.860728 5.903607 34 H 4.393245 2.660802 1.921889 2.471305 3.063473 35 H 4.900341 2.736176 2.167519 1.093514 2.153953 36 H 8.125349 5.740513 5.871097 4.948550 5.668965 37 H 8.624028 6.561627 6.817077 6.309188 7.040483 38 H 10.097028 8.346881 8.551748 8.271212 8.857152 39 H 8.612315 7.280003 6.928633 7.069266 7.210599 40 H 6.834570 5.136152 4.614357 4.607181 4.787172 41 H 4.015231 3.823539 2.724450 3.859962 3.813352 42 H 5.519588 6.129676 5.434664 6.172694 6.057647 43 H 4.999102 5.073584 4.697649 5.095491 5.347857 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157941 3.762353 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749564 10.282116 6.756338 27 C 4.868423 7.230354 6.545454 10.513789 7.360893 28 C 6.122769 8.523083 7.898120 11.848202 8.740505 29 C 6.573663 8.983877 8.545986 12.899220 9.539435 30 C 5.869056 8.214323 7.959012 12.720564 9.088495 31 C 4.527719 6.852620 6.606899 11.480720 7.760640 32 H 6.766099 7.943243 7.057134 8.899285 7.152631 33 H 5.721521 7.617190 7.213856 11.286195 8.078247 34 H 2.424904 4.172534 3.157306 7.094214 3.769958 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825995 2.737684 2.728293 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407269 40 H 3.779523 4.033443 2.685733 4.591233 2.151710 41 H 4.885279 7.126422 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622582 13.916736 10.609861 43 H 6.514816 8.776120 8.661961 13.615663 9.866206 44 H 3.377437 5.133828 5.001945 9.873156 6.122244 45 H 2.553697 3.920516 3.531730 8.119385 4.475510 46 H 2.763882 4.792075 4.182823 8.565708 5.078425 47 H 2.689415 4.480477 4.393008 9.429872 5.578903 48 H 3.434330 5.703756 5.399353 10.233992 6.521537 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030451 9.070789 9.022841 7.913539 6.703397 27 C 8.694183 9.600967 9.353260 8.130380 7.046296 28 C 10.076951 10.983917 10.711872 9.467195 8.407664 29 C 10.839568 11.846182 11.700409 10.510413 9.369541 30 C 10.323224 11.429828 11.446946 10.351617 9.121679 31 C 8.969777 10.100257 10.178814 9.135865 7.874091 32 H 7.935248 8.383785 8.106400 7.335154 6.827058 33 H 9.098265 10.062484 10.118093 9.212549 8.154965 34 H 5.102226 5.996374 5.841030 4.723038 3.529146 35 H 6.800784 8.069996 8.397527 7.540875 6.166308 36 H 2.928327 4.248922 5.272123 5.286906 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037410 8.658446 7.383499 6.400736 42 H 11.916884 12.912460 12.737795 11.527235 10.408343 43 H 11.054550 12.213356 12.313459 11.264008 10.001437 44 H 7.089081 8.246188 8.555603 7.777347 6.541462 45 H 5.419170 6.518032 6.812569 6.091496 4.901694 46 H 6.433531 7.420451 7.299714 6.144563 4.914764 47 H 6.773990 7.930215 8.086151 7.123690 5.812317 48 H 7.826127 8.928369 8.927826 7.816192 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602835 6.421572 7.185123 7.198489 33 H 3.146048 3.667042 4.075623 4.067772 3.593448 34 H 3.193407 3.609349 4.993883 5.875531 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294856 8.306588 9.594204 10.024418 9.210164 37 H 8.335691 9.140633 10.510396 11.159367 10.518575 38 H 10.050196 10.625930 12.011077 12.843952 12.381491 39 H 8.135177 8.166951 9.449432 10.585143 10.568387 40 H 5.882126 6.108437 7.447373 8.458345 8.302506 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651561 4.732838 5.438468 5.221470 47 H 4.004154 4.723183 5.635488 5.956698 5.402650 48 H 2.662883 3.187416 3.923984 4.232597 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021870 4.968818 0.000000 35 H 2.829145 7.117636 4.768028 3.475603 0.000000 36 H 7.850470 8.748167 8.540551 5.215071 5.204978 37 H 9.141752 8.398353 9.278454 5.632275 6.814805 38 H 11.035878 9.143845 10.905581 7.021008 8.939001 39 H 9.430084 7.381586 9.485103 5.010783 8.078678 40 H 7.114298 6.455501 7.563509 2.741016 5.624194 41 H 3.368866 5.263988 4.229897 3.170420 4.520192 42 H 3.389600 7.965430 4.834760 6.929699 6.060202 43 H 2.135722 7.988079 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678466 3.641385 2.557892 45 H 4.104093 4.597998 3.787167 2.554566 3.024515 46 H 4.246284 7.404450 6.242960 2.640668 3.062152 47 H 4.424730 8.586368 6.822056 3.872556 2.512545 48 H 3.062971 7.870795 5.724473 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763258 4.299822 4.957986 2.472733 0.000000 41 H 8.203442 8.802597 10.084138 7.318123 5.417737 42 H 11.087427 12.242506 13.915527 11.560469 9.476999 43 H 9.722762 11.166685 13.133777 11.533019 9.224025 44 H 6.024554 7.104045 9.055594 8.290700 6.096694 45 H 4.825719 5.525576 7.338771 6.660927 4.586984 46 H 5.803487 6.868647 8.445206 6.372340 4.036974 47 H 5.371174 6.958300 8.858491 7.543630 5.157176 48 H 6.700474 8.105879 9.917536 8.081707 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393712 6.056790 4.762208 4.403496 47 H 4.891593 6.870749 5.982615 4.904773 4.822384 48 H 3.550470 5.129569 4.542702 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695706588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000013 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000483 0.000000152 2 9 0.000000295 0.000000999 0.000000608 3 9 -0.000000239 0.000000563 0.000000004 4 8 -0.000000085 -0.000000003 -0.000000099 5 7 0.000000510 -0.000000132 0.000000401 6 7 0.000000654 -0.000000521 0.000000391 7 7 0.000000775 -0.000000445 0.000000624 8 7 -0.000000125 0.000000062 -0.000000133 9 7 -0.000000404 -0.000001974 -0.000001016 10 6 0.000000711 -0.000000540 0.000000321 11 6 0.000000798 0.000000106 0.000000559 12 6 0.000000338 0.000000134 0.000000395 13 6 0.000000057 0.000000283 0.000000194 14 6 -0.000000120 0.000000563 0.000000090 15 6 -0.000000460 0.000000745 -0.000000138 16 6 -0.000000101 0.000000356 0.000000024 17 6 -0.000000108 0.000000040 -0.000000065 18 6 -0.000000173 -0.000000159 -0.000000175 19 6 -0.000000584 -0.000001530 -0.000001074 20 6 -0.000000209 -0.000000565 -0.000000369 21 6 -0.000000097 -0.000000713 -0.000000327 22 6 -0.000000096 -0.000001167 -0.000000565 23 6 -0.000000277 -0.000001308 -0.000000666 24 6 -0.000000413 -0.000001075 -0.000000625 25 6 -0.000000349 -0.000000777 -0.000000552 26 6 0.000000030 0.000000568 0.000000242 27 6 -0.000000065 0.000000449 0.000000053 28 6 -0.000000111 0.000000686 0.000000137 29 6 0.000000022 0.000000990 0.000000375 30 6 0.000000175 0.000001100 0.000000507 31 6 0.000000147 0.000000900 0.000000424 32 1 0.000000753 -0.000000927 0.000000339 33 1 0.000000732 0.000000238 0.000000712 34 1 -0.000000146 -0.000000084 -0.000000127 35 1 -0.000000003 0.000000804 0.000000272 36 1 -0.000000053 0.000000007 -0.000000048 37 1 -0.000000008 -0.000000631 -0.000000221 38 1 -0.000000124 -0.000001268 -0.000000560 39 1 -0.000000553 -0.000001185 -0.000000868 40 1 -0.000000424 -0.000000547 -0.000000563 41 1 -0.000000196 0.000000203 -0.000000091 42 1 0.000000014 0.000001156 0.000000420 43 1 0.000000263 0.000001351 0.000000693 44 1 0.000000504 0.000000393 0.000000550 45 1 0.000000400 0.000000023 0.000000351 46 1 -0.000000575 0.000000512 -0.000000306 47 1 -0.000000576 0.000000905 -0.000000176 48 1 -0.000000467 0.000000932 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000028 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -2.09D-11 DEPred=-1.70D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-9.64022763D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.363906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976218 6.694767 2 9 0 -1.996083 10.814597 2.800342 3 9 0 2.385671 9.362119 -0.037219 4 8 0 1.081143 8.426680 4.478197 5 7 0 1.112118 11.203154 5.091036 6 7 0 2.121023 10.930791 5.943348 7 7 0 2.693682 12.620082 4.554207 8 7 0 -0.489478 7.380939 6.490354 9 7 0 3.765181 4.212908 11.971175 10 6 0 3.042581 11.805244 5.581965 11 6 0 1.470628 12.207266 4.271769 12 6 0 -0.110443 10.433807 5.115695 13 6 0 -0.055379 9.193670 4.183586 14 6 0 -1.352721 8.342380 4.378589 15 6 0 -1.365414 7.118365 3.455846 16 6 0 -1.475689 7.893891 5.808075 17 6 0 -2.183919 7.277334 8.050174 18 6 0 -0.864559 7.032010 7.769082 19 6 0 2.980340 4.693054 11.260706 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115298 6.360945 10.059321 22 6 0 0.815493 5.787386 10.908881 23 6 0 2.015230 5.282803 10.387686 24 6 0 2.268809 5.360821 9.012043 25 6 0 1.328261 5.933737 8.171156 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184630 9.290383 1.977403 28 6 0 1.298765 9.721224 0.664967 29 6 0 0.334482 10.506829 0.054044 30 6 0 -0.784009 10.869551 0.796804 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999157 11.859976 6.084395 33 1 0 0.817762 12.603230 3.506331 34 1 0 0.899803 7.981510 5.328989 35 1 0 -2.211591 8.976516 4.141975 36 1 0 -2.733929 7.069896 8.956928 37 1 0 -1.029195 6.767764 10.479552 38 1 0 0.623805 5.734953 11.975141 39 1 0 3.197302 4.970245 8.609493 40 1 0 1.519211 5.987919 7.105246 41 1 0 1.957971 8.676787 2.422370 42 1 0 0.457835 10.824853 -0.975041 43 1 0 -1.571153 11.482239 0.371395 44 1 0 -0.941233 11.084643 4.838252 45 1 0 -0.252087 10.109419 6.148105 46 1 0 -0.484095 6.498939 3.637847 47 1 0 -2.259493 6.516011 3.635508 48 1 0 -1.365084 7.426624 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440888 3.880614 5.595565 2.843473 0.000000 6 N 5.929241 5.180980 6.188534 3.081978 1.348521 7 N 7.626377 5.322566 5.638296 4.493404 2.190254 8 N 2.553722 5.260804 7.402754 2.758477 4.374075 9 N 9.342942 12.683795 13.138453 9.005812 10.160640 10 C 7.209985 5.840115 6.162436 4.059586 2.080916 11 C 6.591082 4.015310 5.244001 3.806198 1.344607 12 C 4.083922 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712593 3.806516 5.595228 2.956776 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333108 9.520158 4.973996 5.918819 18 C 2.540692 6.346392 8.771074 4.069494 5.336443 19 C 8.183348 11.567880 12.239155 7.971784 9.161686 20 C 3.979761 7.629694 9.468513 4.746037 6.046891 21 C 4.695407 8.721533 10.825987 6.070228 7.045381 22 C 6.069392 9.946166 11.621587 6.956302 7.953983 23 C 6.759371 10.210738 11.200746 6.758590 7.995041 24 C 6.292599 9.301516 9.895109 5.600517 7.130574 25 C 4.977810 7.982462 8.958200 4.462485 6.107423 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706062 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996724 6.915253 6.805644 4.783535 3.123007 33 H 6.773499 3.408130 5.051721 4.296216 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243670 10.599966 6.037770 6.842589 37 H 4.419284 8.733957 11.357573 6.574328 7.300275 38 H 6.766167 10.809419 12.671121 7.978641 8.805145 39 H 7.118211 9.740326 9.732058 5.787286 7.454978 40 H 4.921871 7.361136 7.946747 3.611211 5.605483 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436252 44 H 4.147560 2.310565 6.148625 3.359227 2.072244 45 H 3.493731 3.840093 6.765682 2.719872 2.043209 46 H 4.204657 4.648917 5.471697 2.621515 5.175837 47 H 3.462397 4.386882 6.570145 3.939622 5.954463 48 H 4.608771 3.468554 4.877587 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428825 0.000000 9 N 9.174307 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949258 0.000000 11 C 2.201495 1.321381 5.661940 11.333825 2.085491 12 C 2.431346 3.599747 3.369475 10.035819 3.469843 13 C 3.294098 4.408514 2.965741 10.002561 4.286390 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733890 6.924705 3.169297 10.357389 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026524 8.034782 2.305407 7.756078 7.342365 18 C 5.239036 7.363630 1.377528 6.858529 6.544692 19 C 8.241486 10.387352 6.482332 1.162447 9.101386 20 C 5.627289 7.864359 2.461131 5.389824 6.850479 21 C 6.544146 8.796217 3.730673 4.829841 7.723944 22 C 7.267430 9.518151 4.875013 3.508292 8.339699 23 C 7.187705 9.398162 5.085759 2.591224 8.166557 24 C 6.361076 8.529342 4.248287 3.509031 7.341304 25 C 5.528304 7.723594 2.867693 4.831147 6.642093 26 C 4.020024 4.364043 4.422004 11.336533 4.649149 27 C 4.392777 4.472589 5.178353 11.502846 4.771727 28 C 5.477268 5.047312 6.527624 12.816204 5.617909 29 C 6.168904 5.503011 7.202512 13.906875 6.291073 30 C 5.910151 5.410801 6.683837 13.779427 6.198071 31 C 4.904462 4.860919 5.358900 12.560479 5.426621 32 H 2.100158 2.150233 6.354088 9.653320 1.081882 33 H 3.230263 2.148814 6.155128 12.277556 3.145609 34 H 3.250703 5.033352 1.907762 8.156677 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896284 8.924543 3.349373 7.712749 8.196461 37 H 6.916055 9.122453 4.071975 5.633673 8.120463 38 H 8.100674 10.332456 5.833658 3.490685 9.141751 39 H 6.617765 8.672888 4.888205 3.492413 7.477104 40 H 5.113136 7.202275 2.520601 5.645556 6.203411 41 H 4.183827 4.542639 4.921151 10.694480 4.576752 42 H 7.116286 6.228518 8.275873 14.908416 7.115926 43 H 6.706930 6.081070 7.445289 14.692669 6.967131 44 H 3.259190 3.956117 4.080557 10.965841 4.116206 45 H 2.519569 4.185868 2.760090 9.209530 3.748490 46 H 5.634118 6.957469 2.985757 9.629468 6.661375 47 H 6.633651 7.914393 3.468601 10.539654 7.738002 48 H 6.077376 6.932101 4.175959 11.318651 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519062 1.503228 2.479230 17 C 7.206683 4.782656 4.811812 3.912256 4.669375 18 C 6.668401 4.379655 4.264192 3.667535 4.343076 19 C 10.372456 8.959372 8.919460 8.913839 9.256540 20 C 7.384577 5.359481 5.276395 4.929843 5.474043 21 C 8.377970 6.405284 6.523204 6.142313 6.763309 22 C 9.257176 7.483822 7.588860 7.339881 7.878806 23 C 9.254687 7.671064 7.620576 7.537463 7.927701 24 C 8.365470 6.824775 6.588367 6.593486 6.867886 25 C 7.388007 5.626397 5.333136 5.231901 5.558181 26 C 3.299394 2.514436 1.523585 2.534723 2.994945 27 C 3.722112 3.582389 2.532631 3.619745 3.661445 28 C 4.383944 4.722565 3.806927 4.766820 4.654216 29 C 4.687379 5.081693 4.350804 5.121834 5.093485 30 C 4.352959 4.392765 3.848346 4.420318 4.634645 31 C 3.662051 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584152 4.860727 5.903605 34 H 4.393241 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125367 5.740527 5.871103 4.948549 5.668958 37 H 8.624028 6.561626 6.817076 6.309186 7.040483 38 H 10.097023 8.346877 8.551746 8.271211 8.857156 39 H 8.612301 7.279995 6.928631 7.069268 7.210608 40 H 6.834561 5.136147 4.614356 4.607183 4.787180 41 H 4.015229 3.823540 2.724450 3.859961 3.813350 42 H 5.519587 6.129676 5.434664 6.172693 6.057644 43 H 4.999101 5.073584 4.697649 5.095491 5.347855 44 H 2.719974 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175423 46 H 6.066943 4.219815 2.782661 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282114 6.756337 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573663 8.983879 8.545986 12.899218 9.539434 30 C 5.869056 8.214326 7.959012 12.720562 9.088494 31 C 4.527720 6.852624 6.606900 11.480717 7.760639 32 H 6.766101 7.943257 7.057136 8.899268 7.152626 33 H 5.721522 7.617202 7.213858 11.286185 8.078244 34 H 2.424905 4.172536 3.157306 7.094212 3.769957 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737686 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674478 3.407269 40 H 3.779525 4.033442 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776124 8.661961 13.615660 9.866206 44 H 3.377439 5.133840 5.001947 9.873148 6.122243 45 H 2.553700 3.920529 3.531733 8.119377 4.475508 46 H 2.763882 4.792070 4.182825 8.565717 5.078429 47 H 2.689414 4.480468 4.393009 9.429881 5.578907 48 H 3.434330 5.703751 5.399354 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030450 9.070787 9.022839 7.913537 6.703396 27 C 8.694182 9.600966 9.353259 8.130378 7.046295 28 C 10.076950 10.983916 10.711871 9.467194 8.407663 29 C 10.839567 11.846181 11.700407 10.510412 9.369540 30 C 10.323223 11.429826 11.446944 10.351616 9.121678 31 C 8.969776 10.100255 10.178812 9.135863 7.874090 32 H 7.935245 8.383778 8.106386 7.335137 6.827047 33 H 9.098263 10.062479 10.118085 9.212540 8.154958 34 H 5.102225 5.996373 5.841029 4.723036 3.529145 35 H 6.800782 8.069995 8.397526 7.540875 6.166308 36 H 2.928329 4.248923 5.272123 5.286905 4.290650 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037410 8.658445 7.383498 6.400735 42 H 11.916883 12.912459 12.737793 11.527234 10.408342 43 H 11.054549 12.213355 12.313457 11.264006 10.001437 44 H 7.089079 8.246184 8.555597 7.777341 6.541458 45 H 5.419168 6.518028 6.812562 6.091489 4.901689 46 H 6.433536 7.420457 7.299723 6.144573 4.914772 47 H 6.773993 7.930220 8.086159 7.123700 5.812325 48 H 7.826130 8.928373 8.927832 7.816199 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602835 6.421571 7.185123 7.198489 33 H 3.146045 3.667039 4.075620 4.067769 3.593446 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335690 9.140633 10.510395 11.159365 10.518574 38 H 10.050195 10.625929 12.011077 12.843951 12.381489 39 H 8.135175 8.166950 9.449431 10.585142 10.568386 40 H 5.882125 6.108436 7.447373 8.458344 8.302506 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732834 5.438464 5.221468 47 H 4.004152 4.723181 5.635486 5.956695 5.402649 48 H 2.662882 3.187414 3.923982 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021865 4.968814 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850475 8.748186 8.540568 5.215074 5.204980 37 H 9.141750 8.398354 9.278455 5.632274 6.814802 38 H 11.035876 9.143839 10.905576 7.021006 8.938999 39 H 9.430082 7.381565 9.485091 5.010781 8.078679 40 H 7.114298 6.455488 7.563502 2.741014 5.624196 41 H 3.368866 5.263987 4.229894 3.170420 4.520191 42 H 3.389600 7.965430 4.834757 6.929700 6.060202 43 H 2.135722 7.988079 4.097726 6.552744 4.572316 44 H 2.805730 5.153782 2.678467 3.641383 2.557892 45 H 4.104093 4.597998 3.787168 2.554564 3.024514 46 H 4.246282 7.404449 6.242956 2.640673 3.062152 47 H 4.424729 8.586367 6.822054 3.872559 2.512546 48 H 3.062968 7.870795 5.724469 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305598 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763255 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802597 10.084138 7.318121 5.417735 42 H 11.087429 12.242505 13.915526 11.560468 9.476998 43 H 9.722767 11.166683 13.133775 11.533017 9.224025 44 H 6.024570 7.104044 9.055590 8.290693 6.096691 45 H 4.825736 5.525576 7.338766 6.660918 4.586979 46 H 5.803480 6.868649 8.445212 6.372351 4.036984 47 H 5.371163 6.958300 8.858495 7.543642 5.157186 48 H 6.700468 8.105879 9.917539 8.081716 5.697196 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490572 6.393708 6.056787 4.762208 4.403497 47 H 4.891591 6.870747 5.982613 4.904773 4.822385 48 H 3.550469 5.129566 4.542699 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695643984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000012 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 473. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3140 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 473. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2122 321. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.91D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000508 0.000000146 2 9 0.000000275 0.000001005 0.000000605 3 9 -0.000000230 0.000000572 -0.000000004 4 8 -0.000000114 -0.000000005 -0.000000063 5 7 0.000000530 -0.000000098 0.000000396 6 7 0.000000580 -0.000000498 0.000000278 7 7 0.000000817 -0.000000341 0.000000607 8 7 -0.000000283 0.000000017 -0.000000222 9 7 -0.000000505 -0.000001908 -0.000001104 10 6 0.000000740 -0.000000597 0.000000396 11 6 0.000000727 -0.000000016 0.000000629 12 6 0.000000365 0.000000131 0.000000413 13 6 0.000000026 0.000000346 0.000000124 14 6 -0.000000114 0.000000635 0.000000104 15 6 -0.000000439 0.000000707 -0.000000120 16 6 0.000000085 0.000000223 0.000000036 17 6 -0.000000100 0.000000052 -0.000000004 18 6 -0.000000145 -0.000000141 -0.000000210 19 6 -0.000000246 -0.000001748 -0.000000770 20 6 -0.000000212 -0.000000553 -0.000000332 21 6 -0.000000144 -0.000000733 -0.000000378 22 6 -0.000000227 -0.000001083 -0.000000537 23 6 -0.000000370 -0.000001250 -0.000000730 24 6 -0.000000429 -0.000001075 -0.000000799 25 6 -0.000000366 -0.000000716 -0.000000583 26 6 0.000000040 0.000000571 0.000000241 27 6 -0.000000114 0.000000467 0.000000085 28 6 -0.000000100 0.000000657 0.000000177 29 6 0.000000016 0.000001007 0.000000358 30 6 0.000000171 0.000001100 0.000000485 31 6 0.000000215 0.000000855 0.000000477 32 1 0.000000777 -0.000000910 0.000000337 33 1 0.000000728 0.000000252 0.000000710 34 1 -0.000000103 -0.000000090 -0.000000161 35 1 -0.000000016 0.000000792 0.000000273 36 1 -0.000000037 0.000000034 -0.000000023 37 1 0.000000002 -0.000000607 -0.000000220 38 1 -0.000000107 -0.000001254 -0.000000517 39 1 -0.000000523 -0.000001223 -0.000000875 40 1 -0.000000441 -0.000000565 -0.000000556 41 1 -0.000000188 0.000000209 -0.000000103 42 1 0.000000016 0.000001158 0.000000417 43 1 0.000000254 0.000001355 0.000000692 44 1 0.000000528 0.000000397 0.000000537 45 1 0.000000393 0.000000002 0.000000343 46 1 -0.000000597 0.000000518 -0.000000315 47 1 -0.000000584 0.000000902 -0.000000171 48 1 -0.000000469 0.000000940 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000569 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 0.000000028 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -4.32D-11 DEPred=-2.36D-12 R= 1.83D+01 Trust test= 1.83D+01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.51703104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56239 0.00000 0.00000 0.00001 0.00001 -1.56238 D15 2.57519 0.00000 0.00000 0.00001 0.00001 2.57520 D16 0.53494 0.00000 0.00000 0.00001 0.00001 0.53495 D17 1.53883 0.00000 0.00000 0.00001 0.00001 1.53885 D18 -0.60677 0.00000 0.00000 0.00001 0.00001 -0.60676 D19 -2.64702 0.00000 0.00000 0.00001 0.00001 -2.64701 D20 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.965075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976221 6.694766 2 9 0 -1.996083 10.814592 2.800341 3 9 0 2.385679 9.362129 -0.037214 4 8 0 1.081145 8.426678 4.478197 5 7 0 1.112112 11.203156 5.091036 6 7 0 2.121025 10.930790 5.943339 7 7 0 2.693662 12.620101 4.554213 8 7 0 -0.489478 7.380932 6.490351 9 7 0 3.765176 4.212898 11.971175 10 6 0 3.042574 11.805254 5.581960 11 6 0 1.470610 12.207280 4.271779 12 6 0 -0.110445 10.433803 5.115696 13 6 0 -0.055378 9.193667 4.183585 14 6 0 -1.352718 8.342375 4.378587 15 6 0 -1.365407 7.118360 3.455844 16 6 0 -1.475687 7.893886 5.808073 17 6 0 -2.183916 7.277339 8.050175 18 6 0 -0.864558 7.032009 7.769081 19 6 0 2.980336 4.693046 11.260705 20 6 0 0.123024 6.437690 8.679483 21 6 0 -0.115284 6.360973 10.059324 22 6 0 0.815505 5.787412 10.908885 23 6 0 2.015227 5.282798 10.387686 24 6 0 2.268794 5.360788 9.012038 25 6 0 1.328247 5.933706 8.171151 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184635 9.290387 1.977405 28 6 0 1.298771 9.721230 0.664970 29 6 0 0.334487 10.506834 0.054046 30 6 0 -0.784006 10.869551 0.796805 31 6 0 -0.896213 10.438666 2.108269 32 1 0 3.999153 11.859988 6.084384 33 1 0 0.817736 12.603248 3.506349 34 1 0 0.899806 7.981506 5.328988 35 1 0 -2.211590 8.976508 4.141971 36 1 0 -2.733924 7.069905 8.956931 37 1 0 -1.029169 6.767818 10.479557 38 1 0 0.623828 5.735002 11.975148 39 1 0 3.197276 4.970187 8.609486 40 1 0 1.519187 5.987867 7.105239 41 1 0 1.957977 8.676792 2.422372 42 1 0 0.457842 10.824859 -0.975038 43 1 0 -1.571151 11.482237 0.371396 44 1 0 -0.941238 11.084635 4.838254 45 1 0 -0.252087 10.109413 6.148106 46 1 0 -0.484089 6.498934 3.637846 47 1 0 -2.259486 6.516005 3.635503 48 1 0 -1.365075 7.426618 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880611 5.595561 2.843477 0.000000 6 N 5.929239 5.180976 6.188518 3.081975 1.348521 7 N 7.626368 5.322560 5.638301 4.493416 2.190254 8 N 2.553723 5.260804 7.402755 2.758478 4.374079 9 N 9.342942 12.683795 13.138455 9.005813 10.160648 10 C 7.209980 5.840110 6.162425 4.059590 2.080916 11 C 6.591071 4.015304 5.244011 3.806210 1.344607 12 C 4.083913 3.010233 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806517 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333103 9.520158 4.973995 5.918812 18 C 2.540691 6.346390 8.771074 4.069493 5.336442 19 C 8.183348 11.567880 12.239156 7.971785 9.161693 20 C 3.979761 7.629692 9.468514 4.746037 6.046892 21 C 4.695408 8.721523 10.825980 6.070218 7.045361 22 C 6.069392 9.946158 11.621581 6.956294 7.953969 23 C 6.759370 10.210738 11.200747 6.758591 7.995046 24 C 6.292597 9.301524 9.895118 5.600527 7.130598 25 C 4.977809 7.982470 8.958209 4.462497 6.107448 26 C 5.260605 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621794 2.346560 2.647766 3.654948 28 C 7.588036 4.075698 1.342902 4.032856 4.671296 29 C 7.834918 3.615025 2.350759 4.945468 5.144009 30 C 6.921815 2.342287 3.607605 4.795734 4.706058 31 C 5.601524 1.352775 4.066060 3.684372 3.676236 32 H 7.996722 6.915247 6.805627 4.783536 3.123007 33 H 6.773484 3.408125 5.051746 4.296232 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243666 10.599966 6.037768 6.842580 37 H 4.419285 8.733938 11.357558 6.574311 7.300237 38 H 6.766168 10.809406 12.671110 7.978629 8.805119 39 H 7.118209 9.740339 9.732074 5.787304 7.455018 40 H 4.921868 7.361151 7.946766 3.611236 5.605529 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112973 43 H 7.363312 2.554621 4.507585 5.765148 5.436248 44 H 4.147546 2.310566 6.148626 3.359227 2.072243 45 H 3.493723 3.840095 6.765680 2.719871 2.043210 46 H 4.204662 4.648919 5.471702 2.621515 5.175840 47 H 3.462406 4.386882 6.570148 3.939622 5.954463 48 H 4.608776 3.468556 4.877589 3.357379 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428833 0.000000 9 N 9.174318 11.262350 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949276 0.000000 11 C 2.201494 1.321381 5.661946 11.333837 2.085490 12 C 2.431347 3.599747 3.369475 10.035820 3.469843 13 C 3.294094 4.408518 2.965741 10.002562 4.286390 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733887 6.924710 3.169295 10.357386 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026523 8.034776 2.305407 7.756077 7.342363 18 C 5.239039 7.363632 1.377528 6.858529 6.544696 19 C 8.241496 10.387368 6.482332 1.162447 9.101403 20 C 5.627294 7.864365 2.461130 5.389824 6.850486 21 C 6.544130 8.796198 3.730671 4.829842 7.723927 22 C 7.267418 9.518138 4.875011 3.508292 8.339688 23 C 7.187714 9.398175 5.085758 2.591224 8.166571 24 C 6.361107 8.529381 4.248288 3.509031 7.341343 25 C 5.528336 7.723631 2.867695 4.831147 6.642131 26 C 4.020016 4.364045 4.422004 11.336534 4.649144 27 C 4.392764 4.472594 5.178354 11.502848 4.771719 28 C 5.477254 5.047315 6.527625 12.816206 5.617899 29 C 6.168891 5.503009 7.202513 13.906876 6.291062 30 C 5.910141 5.410796 6.683837 13.779428 6.198061 31 C 4.904454 4.860916 5.358900 12.560479 5.426613 32 H 2.100159 2.150233 6.354097 9.653343 1.081882 33 H 3.230262 2.148814 6.155132 12.277567 3.145609 34 H 3.250704 5.033364 1.907764 8.156678 4.390501 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896282 8.924533 3.349373 7.712746 8.196456 37 H 6.916021 9.122412 4.071971 5.633674 8.120426 38 H 8.100650 10.332428 5.833656 3.490685 9.141726 39 H 6.617813 8.672949 4.888208 3.492413 7.477165 40 H 5.113190 7.202336 2.520605 5.645557 6.203473 41 H 4.183814 4.542649 4.921152 10.694482 4.576747 42 H 7.116273 6.228515 8.275873 14.908418 7.115914 43 H 6.706922 6.081062 7.445289 14.692670 6.967120 44 H 3.259192 3.956113 4.080555 10.965840 4.116205 45 H 2.519573 4.185867 2.760090 9.209529 3.748492 46 H 5.634116 6.957478 2.985754 9.629464 6.661378 47 H 6.633650 7.914398 3.468600 10.539652 7.738003 48 H 6.077370 6.932105 4.175957 11.318648 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787491 2.541780 1.563910 0.000000 15 C 5.882673 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206674 4.782647 4.811809 3.912256 4.669380 18 C 6.668400 4.379650 4.264190 3.667535 4.343077 19 C 10.372467 8.959373 8.919461 8.913839 9.256538 20 C 7.384579 5.359478 5.276394 4.929843 5.474043 21 C 8.377949 6.405265 6.523193 6.142310 6.763312 22 C 9.257161 7.483807 7.588851 7.339879 7.878808 23 C 9.254695 7.671064 7.620576 7.537463 7.927699 24 C 8.365501 6.824789 6.588376 6.593488 6.867880 25 C 7.388037 5.626412 5.333146 5.231903 5.558175 26 C 3.299400 2.514436 1.523585 2.534723 2.994947 27 C 3.722122 3.582388 2.532631 3.619746 3.661447 28 C 4.383952 4.722564 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350803 5.121835 5.093488 30 C 4.352959 4.392765 3.848346 4.420319 4.634647 31 C 3.662051 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456586 5.211671 6.627659 7.626976 33 H 1.081165 2.856223 3.584161 4.860731 5.903614 34 H 4.393252 2.660801 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125354 5.740517 5.871099 4.948550 5.668963 37 H 8.623987 6.561593 6.817058 6.309180 7.040489 38 H 10.096995 8.346854 8.551733 8.271208 8.857160 39 H 8.612351 7.280020 6.928646 7.069272 7.210600 40 H 6.834614 5.136178 4.614376 4.607188 4.787168 41 H 4.015242 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057647 43 H 4.999098 5.073584 4.697649 5.095491 5.347857 44 H 2.719969 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066953 4.219815 2.782662 2.168291 1.092490 47 H 6.834403 4.707281 3.511177 2.170260 1.092926 48 H 5.862717 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025829 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762349 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122769 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983877 8.545986 12.899219 9.539434 30 C 5.869056 8.214324 7.959011 12.720562 9.088493 31 C 4.527719 6.852621 6.606898 11.480717 7.760638 32 H 6.766105 7.943257 7.057142 8.899289 7.152637 33 H 5.721521 7.617189 7.213854 11.286194 8.078245 34 H 2.424905 4.172535 3.157305 7.094212 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603757 2.939189 37 H 4.825989 2.737691 2.728292 4.581594 2.162592 38 H 6.863058 5.066325 4.646345 2.673804 3.406756 39 H 6.183244 5.881581 4.632050 2.674478 3.407269 40 H 3.779526 4.033437 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622581 13.916736 10.609860 43 H 6.514816 8.776121 8.661960 13.615660 9.866204 44 H 3.377434 5.133828 5.001940 9.873147 6.122237 45 H 2.553699 3.920520 3.531727 8.119376 4.475503 46 H 2.763881 4.792073 4.182825 8.565714 5.078428 47 H 2.689416 4.480476 4.393011 9.429879 5.578908 48 H 3.434330 5.703755 5.399355 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030440 9.070779 9.022839 7.913545 6.703405 27 C 8.694174 9.600959 9.353260 8.130388 7.046305 28 C 10.076942 10.983909 10.711871 9.467203 8.407673 29 C 10.839558 11.846174 11.700408 10.510421 9.369549 30 C 10.323213 11.429818 11.446944 10.351624 9.121687 31 C 8.969766 10.100246 10.178812 9.135871 7.874099 32 H 7.935231 8.383769 8.106404 7.335182 6.827089 33 H 9.098241 10.062463 10.118091 9.212568 8.154985 34 H 5.102216 5.996366 5.841029 4.723045 3.529156 35 H 6.800779 8.069992 8.397526 7.540877 6.166311 36 H 2.928332 4.248925 5.272120 5.286900 4.290645 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037403 8.658447 7.383508 6.400745 42 H 11.916874 12.912452 12.737794 11.527242 10.408351 43 H 11.054539 12.213346 12.313457 11.264014 10.001444 44 H 7.089058 8.246167 8.555594 7.777352 6.541470 45 H 5.419146 6.518011 6.812560 6.091502 4.901704 46 H 6.433539 7.420459 7.299719 6.144565 4.914763 47 H 6.774002 7.930227 8.086158 7.123691 5.812315 48 H 7.826131 8.928374 8.927830 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619002 5.602824 6.421557 7.185108 7.198477 33 H 3.146059 3.667060 4.075642 4.067785 3.593454 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335672 9.140616 10.510379 11.159349 10.518556 38 H 10.050182 10.625917 12.011065 12.843938 12.381476 39 H 8.135191 8.166966 9.449447 10.585157 10.568401 40 H 5.882144 6.108456 7.447391 8.458362 8.302522 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321363 3.651563 4.732840 5.438469 5.221471 47 H 4.004154 4.723183 5.635488 5.956697 5.402650 48 H 2.662883 3.187415 3.923984 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464847 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021871 4.968827 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850472 8.748185 8.540551 5.215073 5.204980 37 H 9.141732 8.398319 9.278412 5.632260 6.814795 38 H 11.035863 9.143815 10.905547 7.020996 8.938995 39 H 9.430097 7.381632 9.485137 5.010796 8.078684 40 H 7.114315 6.455553 7.563551 2.741039 5.624201 41 H 3.368866 5.263977 4.229918 3.170420 4.520192 42 H 3.389600 7.965414 4.834772 6.929699 6.060202 43 H 2.135722 7.988067 4.097728 6.552744 4.572316 44 H 2.805731 5.153782 2.678459 3.641383 2.557891 45 H 4.104094 4.598001 3.787164 2.554564 3.024517 46 H 4.246285 7.404451 6.242970 2.640671 3.062152 47 H 4.424729 8.586369 6.822060 3.872559 2.512545 48 H 3.062970 7.870791 5.724480 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305610 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301481 4.958980 4.305259 0.000000 40 H 4.763248 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802582 10.084126 7.318139 5.417757 42 H 11.087428 12.242489 13.915514 11.560484 9.477015 43 H 9.722763 11.166665 13.133762 11.533031 9.224041 44 H 6.024556 7.104009 9.055565 8.290715 6.096717 45 H 4.825725 5.525540 7.338741 6.660941 4.587010 46 H 5.803484 6.868655 8.445216 6.372339 4.036968 47 H 5.371172 6.958316 8.858507 7.543627 5.157166 48 H 6.700473 8.105882 9.917541 8.081708 5.697187 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393713 6.056790 4.762207 4.403497 47 H 4.891594 6.870749 5.982614 4.904770 4.822386 48 H 3.550469 5.129569 4.542702 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694623327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000016 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 389. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 389. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2979 2754. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000489 0.000000171 2 9 0.000000338 0.000000981 0.000000591 3 9 -0.000000225 0.000000556 -0.000000002 4 8 -0.000000058 0.000000005 -0.000000077 5 7 0.000000656 -0.000000235 0.000000570 6 7 0.000000433 -0.000000378 0.000000233 7 7 0.000000993 -0.000000322 0.000000593 8 7 -0.000000118 -0.000000036 -0.000000053 9 7 -0.000000419 -0.000001966 -0.000001030 10 6 0.000000688 -0.000000640 0.000000387 11 6 0.000000576 -0.000000077 0.000000602 12 6 0.000000460 0.000000243 0.000000367 13 6 0.000000015 0.000000299 0.000000187 14 6 -0.000000106 0.000000531 0.000000054 15 6 -0.000000482 0.000000768 -0.000000128 16 6 -0.000000161 0.000000356 0.000000059 17 6 -0.000000042 0.000000066 -0.000000052 18 6 -0.000000113 -0.000000154 -0.000000239 19 6 -0.000000472 -0.000001586 -0.000000963 20 6 -0.000000213 -0.000000543 -0.000000425 21 6 -0.000000126 -0.000000756 -0.000000377 22 6 -0.000000187 -0.000001113 -0.000000538 23 6 -0.000000274 -0.000001307 -0.000000744 24 6 -0.000000424 -0.000001070 -0.000000681 25 6 -0.000000392 -0.000000686 -0.000000530 26 6 0.000000013 0.000000561 0.000000215 27 6 -0.000000061 0.000000435 0.000000070 28 6 -0.000000110 0.000000698 0.000000110 29 6 0.000000026 0.000000991 0.000000376 30 6 0.000000158 0.000001093 0.000000561 31 6 0.000000093 0.000000924 0.000000409 32 1 0.000000780 -0.000000913 0.000000336 33 1 0.000000727 0.000000288 0.000000673 34 1 -0.000000157 -0.000000095 -0.000000127 35 1 0.000000006 0.000000820 0.000000271 36 1 -0.000000080 0.000000026 -0.000000052 37 1 -0.000000004 -0.000000647 -0.000000209 38 1 -0.000000125 -0.000001268 -0.000000531 39 1 -0.000000540 -0.000001193 -0.000000874 40 1 -0.000000411 -0.000000568 -0.000000543 41 1 -0.000000201 0.000000201 -0.000000086 42 1 0.000000016 0.000001159 0.000000413 43 1 0.000000270 0.000001348 0.000000688 44 1 0.000000494 0.000000387 0.000000583 45 1 0.000000396 -0.000000011 0.000000311 46 1 -0.000000560 0.000000510 -0.000000304 47 1 -0.000000568 0.000000904 -0.000000175 48 1 -0.000000468 0.000000928 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000569 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 0.000000026 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 4.96D-11 DEPred=-5.97D-12 R=-8.31D+00 Trust test=-8.31D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.10357960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.147126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976214 6.694764 2 9 0 -1.996084 10.814597 2.800342 3 9 0 2.385671 9.362123 -0.037219 4 8 0 1.081142 8.426678 4.478196 5 7 0 1.112117 11.203151 5.091038 6 7 0 2.121023 10.930785 5.943350 7 7 0 2.693682 12.620079 4.554214 8 7 0 -0.489479 7.380937 6.490352 9 7 0 3.765183 4.212915 11.971176 10 6 0 3.042581 11.805239 5.581970 11 6 0 1.470628 12.207265 4.271775 12 6 0 -0.110444 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352722 8.342379 4.378588 15 6 0 -1.365415 7.118365 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183919 7.277331 8.050172 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980342 4.693060 11.260707 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115295 6.360953 10.059320 22 6 0 0.815497 5.787396 10.908882 23 6 0 2.015231 5.282807 10.387686 24 6 0 2.268807 5.360818 9.012042 25 6 0 1.328259 5.933732 8.171155 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184630 9.290384 1.977403 28 6 0 1.298765 9.721226 0.664967 29 6 0 0.334482 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999157 11.859969 6.084400 33 1 0 0.817763 12.603232 3.506337 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976515 4.141974 36 1 0 -2.733929 7.069893 8.956927 37 1 0 -1.029190 6.767777 10.479552 38 1 0 0.623811 5.734969 11.975143 39 1 0 3.197298 4.970237 8.609492 40 1 0 1.519207 5.987909 7.105244 41 1 0 1.957971 8.676788 2.422369 42 1 0 0.457836 10.824858 -0.975040 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941233 11.084641 4.838252 45 1 0 -0.252089 10.109416 6.148104 46 1 0 -0.484096 6.498938 3.637844 47 1 0 -2.259494 6.516011 3.635505 48 1 0 -1.365085 7.426624 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440887 3.880616 5.595565 2.843473 0.000000 6 N 5.929240 5.180981 6.188533 3.081977 1.348521 7 N 7.626376 5.322569 5.638298 4.493404 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374072 9 N 9.342942 12.683793 13.138453 9.005811 10.160632 10 C 7.209984 5.840117 6.162437 4.059585 2.080916 11 C 6.591082 4.015312 5.244003 3.806199 1.344607 12 C 4.083922 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712593 3.806515 5.595228 2.956776 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333107 9.520158 4.973996 5.918817 18 C 2.540692 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971782 9.161679 20 C 3.979761 7.629692 9.468513 4.746036 6.046886 21 C 4.695407 8.721529 10.825985 6.070225 7.045371 22 C 6.069392 9.946162 11.621585 6.956299 7.953973 23 C 6.759371 10.210737 11.200745 6.758589 7.995034 24 C 6.292598 9.301517 9.895110 5.600518 7.130571 25 C 4.977810 7.982463 8.958202 4.462487 6.107422 26 C 5.260607 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144014 30 C 6.921818 2.342287 3.607605 4.795735 4.706063 31 C 5.601528 1.352775 4.066060 3.684372 3.676241 32 H 7.996722 6.915255 6.805644 4.783533 3.123007 33 H 6.773500 3.408133 5.051724 4.296217 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237388 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243670 10.599966 6.037769 6.842586 37 H 4.419284 8.733951 11.357569 6.574323 7.300261 38 H 6.766167 10.809414 12.671118 7.978637 8.805132 39 H 7.118210 9.740328 9.732061 5.787289 7.454979 40 H 4.921870 7.361139 7.946751 3.611215 5.605488 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112978 43 H 7.363315 2.554622 4.507585 5.765148 5.436253 44 H 4.147561 2.310565 6.148624 3.359227 2.072243 45 H 3.493730 3.840092 6.765682 2.719872 2.043209 46 H 4.204657 4.648917 5.471698 2.621515 5.175837 47 H 3.462397 4.386881 6.570146 3.939622 5.954463 48 H 4.608771 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428823 0.000000 9 N 9.174297 11.262320 7.627447 0.000000 10 C 1.320809 1.357195 5.733677 9.949246 0.000000 11 C 2.201494 1.321381 5.661939 11.333816 2.085491 12 C 2.431346 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408514 2.965740 10.002559 4.286390 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924706 3.169297 10.357392 6.776255 16 C 4.709286 6.425940 1.304314 8.888203 5.980347 17 C 6.026521 8.034780 2.305407 7.756078 7.342362 18 C 5.239032 7.363626 1.377528 6.858529 6.544687 19 C 8.241476 10.387341 6.482332 1.162447 9.101374 20 C 5.627282 7.864352 2.461130 5.389824 6.850471 21 C 6.544134 8.796204 3.730673 4.829841 7.723930 22 C 7.267417 9.518138 4.875012 3.508292 8.339684 23 C 7.187696 9.398152 5.085758 2.591224 8.166546 24 C 6.361072 8.529339 4.248287 3.509031 7.341299 25 C 5.528302 7.723592 2.867694 4.831147 6.642091 26 C 4.020024 4.364045 4.422004 11.336532 4.649150 27 C 4.392777 4.472591 5.178353 11.502845 4.771727 28 C 5.477268 5.047314 6.527624 12.816204 5.617910 29 C 6.168904 5.503014 7.202512 13.906873 6.291074 30 C 5.910151 5.410804 6.683837 13.779425 6.198072 31 C 4.904462 4.860922 5.358900 12.560477 5.426622 32 H 2.100158 2.150233 6.354083 9.653305 1.081882 33 H 3.230262 2.148815 6.155127 12.277548 3.145610 34 H 3.250700 5.033351 1.907762 8.156676 4.390491 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896281 8.924540 3.349373 7.712748 8.196457 37 H 6.916039 9.122437 4.071974 5.633673 8.120447 38 H 8.100658 10.332439 5.833657 3.490685 9.141733 39 H 6.617765 8.672889 4.888206 3.492413 7.477104 40 H 5.113140 7.202280 2.520603 5.645557 6.203415 41 H 4.183826 4.542640 4.921151 10.694480 4.576752 42 H 7.116286 6.228521 8.275873 14.908415 7.115928 43 H 6.706931 6.081073 7.445289 14.692667 6.967132 44 H 3.259190 3.956116 4.080557 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209526 3.748490 46 H 5.634117 6.957469 2.985758 9.629471 6.661374 47 H 6.633650 7.914394 3.468602 10.539659 7.738001 48 H 6.077375 6.932103 4.175960 11.318654 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519062 1.503228 2.479230 17 C 7.206681 4.782654 4.811811 3.912256 4.669376 18 C 6.668398 4.379653 4.264191 3.667535 4.343078 19 C 10.372448 8.959368 8.919459 8.913839 9.256543 20 C 7.384572 5.359478 5.276394 4.929843 5.474045 21 C 8.377959 6.405277 6.523200 6.142312 6.763311 22 C 9.257165 7.483816 7.588856 7.339881 7.878809 23 C 9.254679 7.671061 7.620574 7.537463 7.927704 24 C 8.365468 6.824775 6.588368 6.593487 6.867887 25 C 7.388007 5.626398 5.333138 5.231902 5.558182 26 C 3.299396 2.514436 1.523585 2.534723 2.994945 27 C 3.722114 3.582389 2.532631 3.619745 3.661445 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687382 5.081692 4.350804 5.121834 5.093486 30 C 4.352962 4.392765 3.848346 4.420319 4.634646 31 C 3.662054 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856223 3.584154 4.860729 5.903607 34 H 4.393241 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125364 5.740526 5.871102 4.948550 5.668959 37 H 8.624014 6.561617 6.817071 6.309184 7.040485 38 H 10.097009 8.346868 8.551741 8.271210 8.857159 39 H 8.612302 7.279997 6.928633 7.069270 7.210610 40 H 6.834566 5.136152 4.614360 4.607185 4.787180 41 H 4.015230 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057645 43 H 4.999104 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810804 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066944 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606899 11.480715 7.760638 32 H 6.766099 7.943252 7.057130 8.899254 7.152618 33 H 5.721523 7.617201 7.213856 11.286178 8.078241 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939189 37 H 4.825992 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050785 9.622582 13.916734 10.609860 43 H 6.514817 8.776124 8.661961 13.615658 9.866205 44 H 3.377440 5.133840 5.001946 9.873145 6.122241 45 H 2.553699 3.920527 3.531730 8.119373 4.475505 46 H 2.763882 4.792070 4.182826 8.565720 5.078431 47 H 2.689415 4.480469 4.393010 9.429885 5.578910 48 H 3.434330 5.703752 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030447 9.070784 9.022838 7.913538 6.703397 27 C 8.694180 9.600964 9.353258 8.130380 7.046297 28 C 10.076948 10.983914 10.711870 9.467196 8.407665 29 C 10.839564 11.846178 11.700406 10.510413 9.369542 30 C 10.323219 11.429823 11.446943 10.351617 9.121680 31 C 8.969772 10.100251 10.178810 9.135864 7.874091 32 H 7.935230 8.383761 8.106374 7.335131 6.827043 33 H 9.098254 10.062469 10.118079 9.212538 8.154958 34 H 5.102222 5.996370 5.841027 4.723037 3.529146 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248923 5.272122 5.286903 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245274 9.037407 8.658445 7.383499 6.400736 42 H 11.916880 12.912457 12.737793 11.527235 10.408344 43 H 11.054546 12.213351 12.313456 11.264007 10.001438 44 H 7.089073 8.246178 8.555594 7.777341 6.541460 45 H 5.419160 6.518021 6.812558 6.091489 4.901690 46 H 6.433538 7.420460 7.299725 6.144575 4.914773 47 H 6.773997 7.930224 8.086162 7.123702 5.812326 48 H 7.826131 8.928375 8.927835 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602835 6.421572 7.185124 7.198490 33 H 3.146048 3.667042 4.075623 4.067773 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335685 9.140628 10.510391 11.159361 10.518568 38 H 10.050190 10.625926 12.011073 12.843947 12.381485 39 H 8.135178 8.166952 9.449434 10.585145 10.568388 40 H 5.882129 6.108440 7.447377 8.458348 8.302510 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928772 4.984972 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651559 4.732835 5.438465 5.221468 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464857 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021862 4.968814 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850475 8.748182 8.540566 5.215073 5.204980 37 H 9.141745 8.398336 9.278442 5.632270 6.814800 38 H 11.035872 9.143819 10.905563 7.021003 8.938997 39 H 9.430085 7.381563 9.485093 5.010783 8.078681 40 H 7.114301 6.455491 7.563508 2.741019 5.624198 41 H 3.368866 5.263987 4.229897 3.170421 4.520192 42 H 3.389600 7.965432 4.834760 6.929700 6.060202 43 H 2.135722 7.988081 4.097730 6.552744 4.572317 44 H 2.805729 5.153782 2.678466 3.641383 2.557893 45 H 4.104093 4.597998 3.787167 2.554564 3.024513 46 H 4.246283 7.404448 6.242959 2.640674 3.062152 47 H 4.424729 8.586366 6.822056 3.872560 2.512546 48 H 3.062969 7.870794 5.724472 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305601 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802593 10.084134 7.318124 5.417740 42 H 11.087429 12.242501 13.915522 11.560471 9.477002 43 H 9.722767 11.166678 13.133770 11.533019 9.224029 44 H 6.024570 7.104035 9.055582 8.290696 6.096696 45 H 4.825734 5.525565 7.338757 6.660921 4.586984 46 H 5.803480 6.868651 8.445215 6.372353 4.036984 47 H 5.371164 6.958305 8.858501 7.543643 5.157186 48 H 6.700469 8.105880 9.917541 8.081718 5.697197 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490573 6.393709 6.056788 4.762208 4.403497 47 H 4.891591 6.870747 5.982613 4.904773 4.822384 48 H 3.550469 5.129567 4.542699 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696846997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000008 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000484 0.000000135 2 9 0.000000272 0.000001006 0.000000601 3 9 -0.000000237 0.000000574 0.000000001 4 8 -0.000000108 0.000000016 -0.000000084 5 7 0.000000440 -0.000000008 0.000000318 6 7 0.000000699 -0.000000620 0.000000408 7 7 0.000000668 -0.000000451 0.000000664 8 7 -0.000000209 0.000000024 -0.000000261 9 7 -0.000000484 -0.000001922 -0.000001083 10 6 0.000000777 -0.000000469 0.000000301 11 6 0.000000877 0.000000091 0.000000554 12 6 0.000000311 0.000000084 0.000000398 13 6 0.000000041 0.000000302 0.000000121 14 6 -0.000000126 0.000000593 0.000000130 15 6 -0.000000443 0.000000725 -0.000000127 16 6 -0.000000083 0.000000338 -0.000000056 17 6 -0.000000118 0.000000088 -0.000000032 18 6 -0.000000211 -0.000000189 -0.000000065 19 6 -0.000000271 -0.000001734 -0.000000796 20 6 -0.000000198 -0.000000555 -0.000000314 21 6 -0.000000116 -0.000000734 -0.000000360 22 6 -0.000000223 -0.000001074 -0.000000539 23 6 -0.000000407 -0.000001234 -0.000000742 24 6 -0.000000415 -0.000001088 -0.000000795 25 6 -0.000000347 -0.000000742 -0.000000564 26 6 0.000000066 0.000000566 0.000000236 27 6 -0.000000111 0.000000472 0.000000076 28 6 -0.000000098 0.000000655 0.000000186 29 6 0.000000026 0.000001000 0.000000357 30 6 0.000000165 0.000001108 0.000000482 31 6 0.000000201 0.000000863 0.000000479 32 1 0.000000744 -0.000000929 0.000000336 33 1 0.000000745 0.000000222 0.000000760 34 1 -0.000000109 -0.000000097 -0.000000151 35 1 -0.000000004 0.000000780 0.000000284 36 1 -0.000000026 0.000000024 -0.000000032 37 1 0.000000010 -0.000000600 -0.000000224 38 1 -0.000000096 -0.000001246 -0.000000529 39 1 -0.000000536 -0.000001234 -0.000000871 40 1 -0.000000444 -0.000000574 -0.000000578 41 1 -0.000000192 0.000000211 -0.000000100 42 1 0.000000015 0.000001159 0.000000416 43 1 0.000000252 0.000001355 0.000000689 44 1 0.000000522 0.000000398 0.000000548 45 1 0.000000396 0.000000009 0.000000379 46 1 -0.000000589 0.000000512 -0.000000317 47 1 -0.000000578 0.000000902 -0.000000174 48 1 -0.000000468 0.000000935 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000571 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 0.000000044 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.77D-11 DEPred=-4.15D-12 R=-4.28D+00 Trust test=-4.28D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-4.21487503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000033 0.000004 NO Predicted change in Energy=-1.886216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976220 6.694764 2 9 0 -1.996083 10.814588 2.800341 3 9 0 2.385687 9.362140 -0.037210 4 8 0 1.081147 8.426676 4.478197 5 7 0 1.112106 11.203157 5.091037 6 7 0 2.121026 10.930789 5.943331 7 7 0 2.693645 12.620117 4.554218 8 7 0 -0.489477 7.380927 6.490348 9 7 0 3.765172 4.212892 11.971176 10 6 0 3.042568 11.805262 5.581955 11 6 0 1.470593 12.207291 4.271787 12 6 0 -0.110447 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342370 4.378584 15 6 0 -1.365401 7.118355 3.455841 16 6 0 -1.475685 7.893881 5.808070 17 6 0 -2.183914 7.277339 8.050174 18 6 0 -0.864557 7.032008 7.769079 19 6 0 2.980333 4.693041 11.260706 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115270 6.361002 10.059327 22 6 0 0.815518 5.787440 10.908888 23 6 0 2.015225 5.282794 10.387686 24 6 0 2.268779 5.360755 9.012034 25 6 0 1.328234 5.933675 8.171147 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184640 9.290391 1.977407 28 6 0 1.298777 9.721236 0.664973 29 6 0 0.334492 10.506839 0.054049 30 6 0 -0.784003 10.869553 0.796806 31 6 0 -0.896211 10.438665 2.108270 32 1 0 3.999149 11.859996 6.084374 33 1 0 0.817712 12.603263 3.506365 34 1 0 0.899808 7.981503 5.328987 35 1 0 -2.211588 8.976502 4.141967 36 1 0 -2.733922 7.069906 8.956930 37 1 0 -1.029143 6.767872 10.479562 38 1 0 0.623852 5.735054 11.975155 39 1 0 3.197249 4.970130 8.609479 40 1 0 1.519163 5.987813 7.105231 41 1 0 1.957982 8.676797 2.422374 42 1 0 0.457847 10.824867 -0.975035 43 1 0 -1.571149 11.482238 0.371398 44 1 0 -0.941242 11.084628 4.838258 45 1 0 -0.252086 10.109407 6.148107 46 1 0 -0.484082 6.498930 3.637845 47 1 0 -2.259480 6.515999 3.635498 48 1 0 -1.365067 7.426614 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915337 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440875 3.880608 5.595559 2.843480 0.000000 6 N 5.929239 5.180973 6.188504 3.081972 1.348521 7 N 7.626362 5.322553 5.638304 4.493426 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374081 9 N 9.342941 12.683795 13.138457 9.005814 10.160653 10 C 7.209979 5.840104 6.162415 4.059593 2.080916 11 C 6.591063 4.015299 5.244020 3.806221 1.344607 12 C 4.083907 3.010233 5.825084 2.419679 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712602 3.806518 5.595233 2.956774 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261703 17 C 1.713114 6.333100 9.520159 4.973994 5.918808 18 C 2.540691 6.346387 8.771075 4.069493 5.336440 19 C 8.183347 11.567879 12.239158 7.971786 9.161697 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695409 8.721512 10.825972 6.070209 7.045340 22 C 6.069393 9.946148 11.621574 6.956286 7.953952 23 C 6.759369 10.210737 11.200748 6.758591 7.995049 24 C 6.292596 9.301531 9.895129 5.600538 7.130622 25 C 4.977807 7.982478 8.958220 4.462509 6.107473 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834917 3.615025 2.350759 4.945468 5.144005 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601522 1.352775 4.066060 3.684372 3.676233 32 H 7.996723 6.915242 6.805611 4.783538 3.123007 33 H 6.773472 3.408119 5.051767 4.296246 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237398 35 H 2.843253 2.285818 6.224884 3.355214 4.111651 36 H 2.447842 7.243662 10.599967 6.037767 6.842575 37 H 4.419287 8.733918 11.357543 6.574294 7.300199 38 H 6.766169 10.809391 12.671098 7.978617 8.805091 39 H 7.118207 9.740353 9.732093 5.787322 7.455058 40 H 4.921865 7.361168 7.946786 3.611263 5.605576 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363309 2.554621 4.507585 5.765148 5.436243 44 H 4.147536 2.310566 6.148627 3.359227 2.072242 45 H 3.493718 3.840097 6.765679 2.719870 2.043210 46 H 4.204665 4.648920 5.471707 2.621514 5.175841 47 H 3.462411 4.386882 6.570151 3.939621 5.954464 48 H 4.608779 3.468558 4.877591 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428839 0.000000 9 N 9.174326 11.262364 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949290 0.000000 11 C 2.201495 1.321381 5.661950 11.333847 2.085490 12 C 2.431347 3.599747 3.369474 10.035819 3.469843 13 C 3.294091 4.408522 2.965741 10.002562 4.286390 14 C 4.605999 5.890925 2.475703 10.044541 5.723482 15 C 5.733885 6.924715 3.169294 10.357385 6.776257 16 C 4.709293 6.425945 1.304313 8.888202 5.980355 17 C 6.026524 8.034772 2.305408 7.756076 7.342364 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241504 10.387381 6.482331 1.162447 9.101416 20 C 5.627298 7.864369 2.461130 5.389824 6.850493 21 C 6.544112 8.796178 3.730668 4.829842 7.723909 22 C 7.267403 9.518123 4.875009 3.508292 8.339674 23 C 7.187721 9.398186 5.085758 2.591224 8.166583 24 C 6.361136 8.529418 4.248290 3.509031 7.341381 25 C 5.528366 7.723667 2.867698 4.831147 6.642168 26 C 4.020008 4.364046 4.422004 11.336535 4.649139 27 C 4.392753 4.472598 5.178354 11.502849 4.771713 28 C 5.477242 5.047316 6.527625 12.816207 5.617890 29 C 6.168880 5.503006 7.202513 13.906877 6.291051 30 C 5.910132 5.410791 6.683837 13.779429 6.198052 31 C 4.904447 4.860912 5.358900 12.560479 5.426606 32 H 2.100158 2.150233 6.354104 9.653361 1.081882 33 H 3.230262 2.148815 6.155135 12.277575 3.145609 34 H 3.250705 5.033374 1.907764 8.156679 4.390507 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924528 3.349373 7.712744 8.196456 37 H 6.915984 9.122369 4.071965 5.633675 8.120387 38 H 8.100623 10.332397 5.833653 3.490685 9.141697 39 H 6.617859 8.673007 4.888211 3.492413 7.477223 40 H 5.113244 7.202397 2.520611 5.645557 6.203535 41 H 4.183802 4.542657 4.921153 10.694484 4.576742 42 H 7.116261 6.228511 8.275874 14.908419 7.115902 43 H 6.706914 6.081054 7.445289 14.692670 6.967111 44 H 3.259194 3.956111 4.080551 10.965838 4.116205 45 H 2.519577 4.185867 2.760088 9.209526 3.748493 46 H 5.634113 6.957486 2.985753 9.629461 6.661380 47 H 6.633649 7.914401 3.468599 10.539651 7.738005 48 H 6.077366 6.932108 4.175956 11.318646 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379099 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882678 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206667 4.782640 4.811806 3.912257 4.669383 18 C 6.668398 4.379646 4.264188 3.667534 4.343078 19 C 10.372475 8.959372 8.919461 8.913838 9.256537 20 C 7.384580 5.359474 5.276393 4.929842 5.474043 21 C 8.377928 6.405245 6.523182 6.142307 6.763316 22 C 9.257144 7.483790 7.588842 7.339876 7.878811 23 C 9.254701 7.671062 7.620575 7.537462 7.927698 24 C 8.365530 6.824802 6.588385 6.593490 6.867875 25 C 7.388067 5.626427 5.333157 5.231906 5.558169 26 C 3.299404 2.514435 1.523585 2.534723 2.994948 27 C 3.722131 3.582388 2.532631 3.619747 3.661449 28 C 4.383959 4.722564 3.806927 4.766822 4.654221 29 C 4.687385 5.081692 4.350803 5.121835 5.093490 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584169 4.860733 5.903622 34 H 4.393262 2.660801 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167520 1.093514 2.153952 36 H 8.125345 5.740510 5.871097 4.948550 5.668967 37 H 8.623945 6.561559 6.817039 6.309174 7.040495 38 H 10.096965 8.346829 8.551719 8.271204 8.857164 39 H 8.612399 7.280044 6.928662 7.069276 7.210592 40 H 6.834666 5.136210 4.614398 4.607193 4.787158 41 H 4.015254 3.823539 2.724450 3.859964 3.813354 42 H 5.519592 6.129675 5.434664 6.172695 6.057650 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719966 1.091225 2.188400 2.810799 4.221647 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066961 4.219815 2.782663 2.168291 1.092490 47 H 6.834407 4.707280 3.511177 2.170260 1.092926 48 H 5.862722 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025832 2.501382 3.715934 1.402368 22 C 5.975371 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541040 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762346 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898119 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214322 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766109 7.943260 7.057148 8.899306 7.152646 33 H 5.721520 7.617179 7.213851 11.286201 8.078244 34 H 2.424905 4.172535 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489616 1.080623 2.215164 6.603755 2.939187 37 H 4.825985 2.737696 2.728291 4.581595 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033432 2.685732 4.591234 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514815 8.776118 8.661958 13.615660 9.866203 44 H 3.377429 5.133817 5.001932 9.873144 6.122231 45 H 2.553698 3.920513 3.531721 8.119373 4.475498 46 H 2.763881 4.792076 4.182825 8.565711 5.078428 47 H 2.689417 4.480481 4.393014 9.429879 5.578910 48 H 3.434331 5.703758 5.399355 10.233994 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030430 9.070771 9.022839 7.913555 6.703415 27 C 8.694165 9.600952 9.353261 8.130398 7.046316 28 C 10.076933 10.983902 10.711872 9.467213 8.407683 29 C 10.839549 11.846166 11.700408 10.510430 9.369559 30 C 10.323203 11.429810 11.446944 10.351633 9.121696 31 C 8.969755 10.100238 10.178811 9.135879 7.874107 32 H 7.935215 8.383757 8.106419 7.335224 6.827130 33 H 9.098219 10.062445 10.118096 9.212595 8.155012 34 H 5.102208 5.996359 5.841029 4.723054 3.529167 35 H 6.800775 8.069989 8.397526 7.540880 6.166314 36 H 2.928337 4.248927 5.272118 5.286894 4.290639 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245261 9.037396 8.658448 7.383518 6.400757 42 H 11.916866 12.912445 12.737795 11.527252 10.408360 43 H 11.054529 12.213338 12.313456 11.264022 10.001453 44 H 7.089036 8.246148 8.555590 7.777362 6.541482 45 H 5.419123 6.517992 6.812556 6.091513 4.901718 46 H 6.433543 7.420461 7.299717 6.144558 4.914756 47 H 6.774012 7.930235 8.086158 7.123683 5.812306 48 H 7.826134 8.928375 8.927828 7.816189 6.534727 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602813 6.421543 7.185094 7.198465 33 H 3.146071 3.667079 4.075661 4.067798 3.593460 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335654 9.140600 10.510363 11.159332 10.518538 38 H 10.050169 10.625905 12.011053 12.843926 12.381463 39 H 8.135207 8.166984 9.449465 10.585174 10.568416 40 H 5.882165 6.108477 7.447411 8.458381 8.302540 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651567 4.732844 5.438473 5.221475 47 H 4.004154 4.723185 5.635491 5.956699 5.402651 48 H 2.662884 3.187417 3.923986 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021876 4.968838 0.000000 35 H 2.829145 7.117637 4.768023 3.475605 0.000000 36 H 7.850469 8.748188 8.540539 5.215072 5.204980 37 H 9.141713 8.398281 9.278369 5.632244 6.814788 38 H 11.035849 9.143788 10.905516 7.020985 8.938990 39 H 9.430112 7.381698 9.485182 5.010812 8.078689 40 H 7.114333 6.455619 7.563599 2.741066 5.624207 41 H 3.368866 5.263968 4.229939 3.170420 4.520193 42 H 3.389600 7.965398 4.834784 6.929699 6.060201 43 H 2.135722 7.988055 4.097728 6.552745 4.572315 44 H 2.805732 5.153782 2.678453 3.641382 2.557889 45 H 4.104095 4.598003 3.787161 2.554563 3.024520 46 H 4.246288 7.404451 6.242982 2.640669 3.062152 47 H 4.424730 8.586370 6.822065 3.872558 2.512544 48 H 3.062973 7.870787 5.724489 3.738020 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305624 0.000000 38 H 4.708095 2.456808 0.000000 39 H 6.301474 4.958980 4.305259 0.000000 40 H 4.763239 4.299822 4.957986 2.472735 0.000000 41 H 8.203444 8.802567 10.084115 7.318158 5.417780 42 H 11.087428 12.242472 13.915501 11.560501 9.477034 43 H 9.722761 11.166647 13.133748 11.533046 9.224057 44 H 6.024546 7.103972 9.055538 8.290736 6.096743 45 H 4.825718 5.525502 7.338714 6.660964 4.587041 46 H 5.803487 6.868661 8.445221 6.372329 4.036954 47 H 5.371178 6.958332 8.858519 7.543613 5.157147 48 H 6.700476 8.105886 9.917544 8.081702 5.697179 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082349 1.772484 0.000000 46 H 3.490581 6.393717 6.056794 4.762206 4.403496 47 H 4.891596 6.870751 5.982615 4.904768 4.822387 48 H 3.550470 5.129572 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693787010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000027 0.000009 -0.000014 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2820. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 0.000000479 0.000000190 2 9 0.000000334 0.000000984 0.000000601 3 9 -0.000000229 0.000000555 0.000000003 4 8 -0.000000051 0.000000014 -0.000000056 5 7 0.000000630 -0.000000145 0.000000456 6 7 0.000000463 -0.000000394 0.000000373 7 7 0.000000887 -0.000000341 0.000000502 8 7 0.000000008 -0.000000096 -0.000000033 9 7 -0.000000417 -0.000001976 -0.000001028 10 6 0.000000715 -0.000000664 0.000000402 11 6 0.000000601 -0.000000051 0.000000594 12 6 0.000000439 0.000000211 0.000000327 13 6 0.000000052 0.000000320 0.000000191 14 6 -0.000000090 0.000000495 0.000000058 15 6 -0.000000499 0.000000782 -0.000000128 16 6 -0.000000402 0.000000391 0.000000070 17 6 -0.000000029 0.000000074 -0.000000095 18 6 -0.000000124 -0.000000153 -0.000000194 19 6 -0.000000447 -0.000001580 -0.000000944 20 6 -0.000000210 -0.000000526 -0.000000494 21 6 -0.000000119 -0.000000767 -0.000000357 22 6 -0.000000241 -0.000001099 -0.000000511 23 6 -0.000000270 -0.000001316 -0.000000742 24 6 -0.000000407 -0.000001066 -0.000000714 25 6 -0.000000418 -0.000000660 -0.000000543 26 6 0.000000036 0.000000538 0.000000204 27 6 -0.000000075 0.000000434 0.000000080 28 6 -0.000000131 0.000000719 0.000000078 29 6 0.000000057 0.000000967 0.000000382 30 6 0.000000152 0.000001096 0.000000564 31 6 0.000000090 0.000000921 0.000000398 32 1 0.000000799 -0.000000920 0.000000353 33 1 0.000000764 0.000000272 0.000000716 34 1 -0.000000153 -0.000000097 -0.000000134 35 1 0.000000016 0.000000825 0.000000269 36 1 -0.000000102 0.000000031 -0.000000054 37 1 -0.000000009 -0.000000660 -0.000000210 38 1 -0.000000126 -0.000001275 -0.000000539 39 1 -0.000000532 -0.000001187 -0.000000874 40 1 -0.000000397 -0.000000567 -0.000000532 41 1 -0.000000212 0.000000203 -0.000000078 42 1 0.000000011 0.000001161 0.000000417 43 1 0.000000268 0.000001352 0.000000683 44 1 0.000000504 0.000000392 0.000000618 45 1 0.000000409 -0.000000017 0.000000300 46 1 -0.000000554 0.000000515 -0.000000301 47 1 -0.000000562 0.000000901 -0.000000178 48 1 -0.000000468 0.000000924 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000038 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -3.64D-12 DEPred=-1.89D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.17059485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 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0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.424527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996084 10.814596 2.800342 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081143 8.426678 4.478196 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121023 10.930787 5.943348 7 7 0 2.693677 12.620085 4.554213 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212912 11.971176 10 6 0 3.042579 11.805243 5.581967 11 6 0 1.470623 12.207268 4.271775 12 6 0 -0.110444 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365412 7.118363 3.455843 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980340 4.693057 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360959 10.059321 22 6 0 0.815499 5.787402 10.908883 23 6 0 2.015230 5.282805 10.387686 24 6 0 2.268803 5.360809 9.012040 25 6 0 1.328255 5.933724 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977403 28 6 0 1.298767 9.721228 0.664968 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999155 11.859974 6.084396 33 1 0 0.817755 12.603235 3.506340 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211591 8.976513 4.141972 36 1 0 -2.733928 7.069897 8.956928 37 1 0 -1.029184 6.767790 10.479553 38 1 0 0.623817 5.734980 11.975144 39 1 0 3.197291 4.970222 8.609490 40 1 0 1.519200 5.987895 7.105242 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941235 11.084639 4.838253 45 1 0 -0.252088 10.109414 6.148105 46 1 0 -0.484094 6.498937 3.637844 47 1 0 -2.259492 6.516009 3.635504 48 1 0 -1.365082 7.426622 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880614 5.595564 2.843474 0.000000 6 N 5.929239 5.180979 6.188530 3.081977 1.348521 7 N 7.626374 5.322566 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683793 13.138453 9.005811 10.160636 10 C 7.209982 5.840114 6.162433 4.059587 2.080916 11 C 6.591079 4.015309 5.244004 3.806202 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157742 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239155 7.971782 9.161682 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695407 8.721527 10.825983 6.070222 7.045367 22 C 6.069392 9.946160 11.621583 6.956297 7.953971 23 C 6.759371 10.210736 11.200745 6.758589 7.995037 24 C 6.292598 9.301518 9.895113 5.600520 7.130579 25 C 4.977810 7.982465 8.958204 4.462489 6.107430 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144012 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996722 6.915252 6.805639 4.783534 3.123007 33 H 6.773495 3.408130 5.051728 4.296220 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419284 8.733946 11.357565 6.574319 7.300253 38 H 6.766167 10.809411 12.671115 7.978634 8.805127 39 H 7.118210 9.740331 9.732065 5.787293 7.454991 40 H 4.921870 7.361143 7.946756 3.611222 5.605501 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147556 2.310565 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877589 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174302 11.262327 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949253 0.000000 11 C 2.201495 1.321381 5.661941 11.333821 2.085491 12 C 2.431347 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286390 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733889 6.924706 3.169297 10.357390 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034778 2.305407 7.756078 7.342362 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241481 10.387348 6.482332 1.162447 9.101382 20 C 5.627285 7.864355 2.461130 5.389824 6.850476 21 C 6.544132 8.796202 3.730672 4.829842 7.723928 22 C 7.267416 9.518137 4.875011 3.508292 8.339684 23 C 7.187701 9.398158 5.085758 2.591224 8.166553 24 C 6.361082 8.529351 4.248287 3.509031 7.341312 25 C 5.528312 7.723603 2.867694 4.831147 6.642103 26 C 4.020022 4.364044 4.422004 11.336532 4.649148 27 C 4.392774 4.472591 5.178353 11.502846 4.771725 28 C 5.477265 5.047313 6.527624 12.816204 5.617907 29 C 6.168901 5.503011 7.202512 13.906874 6.291070 30 C 5.910148 5.410801 6.683837 13.779426 6.198069 31 C 4.904460 4.860920 5.358900 12.560477 5.426619 32 H 2.100158 2.150233 6.354088 9.653315 1.081882 33 H 3.230263 2.148814 6.155128 12.277553 3.145609 34 H 3.250702 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138534 36 H 6.896281 8.924538 3.349373 7.712748 8.196456 37 H 6.916033 9.122428 4.071973 5.633674 8.120440 38 H 8.100654 10.332434 5.833657 3.490685 9.141729 39 H 6.617780 8.672906 4.888206 3.492413 7.477122 40 H 5.113156 7.202297 2.520604 5.645557 6.203433 41 H 4.183823 4.542642 4.921151 10.694480 4.576751 42 H 7.116283 6.228518 8.275873 14.908415 7.115923 43 H 6.706928 6.081069 7.445289 14.692667 6.967128 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957471 2.985757 9.629469 6.661375 47 H 6.633650 7.914395 3.468601 10.539657 7.738002 48 H 6.077374 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668398 4.379652 4.264191 3.667535 4.343078 19 C 10.372453 8.959369 8.919459 8.913839 9.256542 20 C 7.384573 5.359478 5.276393 4.929843 5.474044 21 C 8.377956 6.405273 6.523197 6.142311 6.763311 22 C 9.257163 7.483812 7.588854 7.339880 7.878809 23 C 9.254683 7.671061 7.620574 7.537463 7.927702 24 C 8.365477 6.824778 6.588370 6.593487 6.867885 25 C 7.388016 5.626402 5.333140 5.231902 5.558180 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350804 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903608 34 H 4.393244 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668960 37 H 8.624005 6.561609 6.817067 6.309183 7.040487 38 H 10.097004 8.346863 8.551738 8.271209 8.857159 39 H 8.612316 7.280003 6.928636 7.069270 7.210607 40 H 6.834581 5.136160 4.614365 4.607186 4.787177 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852622 6.606899 11.480715 7.760638 32 H 6.766101 7.943254 7.057134 8.899263 7.152623 33 H 5.721522 7.617197 7.213855 11.286182 8.078241 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609860 43 H 6.514817 8.776122 8.661960 13.615658 9.866204 44 H 3.377438 5.133835 5.001944 9.873144 6.122239 45 H 2.553699 3.920525 3.531729 8.119373 4.475503 46 H 2.763882 4.792071 4.182826 8.565719 5.078430 47 H 2.689415 4.480471 4.393011 9.429883 5.578909 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022838 7.913540 6.703399 27 C 8.694178 9.600962 9.353259 8.130382 7.046299 28 C 10.076946 10.983912 10.711870 9.467198 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369544 30 C 10.323217 11.429821 11.446943 10.351619 9.121682 31 C 8.969770 10.100249 10.178810 9.135866 7.874093 32 H 7.935229 8.383762 8.106382 7.335146 6.827057 33 H 9.098250 10.062466 10.118082 9.212547 8.154966 34 H 5.102220 5.996368 5.841027 4.723039 3.529149 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658445 7.383501 6.400739 42 H 11.916878 12.912455 12.737793 11.527237 10.408346 43 H 11.054543 12.213349 12.313456 11.264009 10.001440 44 H 7.089068 8.246173 8.555593 7.777343 6.541462 45 H 5.419155 6.518016 6.812558 6.091492 4.901693 46 H 6.433539 7.420460 7.299724 6.144572 4.914770 47 H 6.773999 7.930225 8.086161 7.123698 5.812322 48 H 7.826132 8.928375 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602832 6.421568 7.185119 7.198486 33 H 3.146050 3.667046 4.075627 4.067774 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335680 9.140624 10.510387 11.159357 10.518564 38 H 10.050187 10.625923 12.011070 12.843944 12.381481 39 H 8.135182 8.166956 9.449438 10.585148 10.568392 40 H 5.882134 6.108445 7.447381 8.458352 8.302514 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321361 3.651560 4.732837 5.438466 5.221469 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829145 7.117635 4.768027 3.475603 0.000000 36 H 7.850473 8.748182 8.540562 5.215073 5.204980 37 H 9.141741 8.398330 9.278433 5.632266 6.814798 38 H 11.035868 9.143816 10.905557 7.021000 8.938996 39 H 9.430088 7.381584 9.485106 5.010787 8.078681 40 H 7.114305 6.455511 7.563521 2.741025 5.624199 41 H 3.368866 5.263984 4.229901 3.170420 4.520191 42 H 3.389600 7.965426 4.834761 6.929700 6.060202 43 H 2.135722 7.988076 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242961 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870793 5.724474 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084131 7.318128 5.417745 42 H 11.087429 12.242497 13.915519 11.560475 9.477006 43 H 9.722765 11.166674 13.133767 11.533023 9.224033 44 H 6.024565 7.104026 9.055575 8.290701 6.096702 45 H 4.825731 5.525557 7.338751 6.660926 4.586992 46 H 5.803482 6.868653 8.445216 6.372349 4.036979 47 H 5.371167 6.958309 8.858503 7.543638 5.157179 48 H 6.700470 8.105881 9.917542 8.081715 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129568 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696669777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1115. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000508 0.000000096 2 9 0.000000271 0.000001009 0.000000594 3 9 -0.000000240 0.000000573 -0.000000000 4 8 -0.000000140 0.000000034 -0.000000082 5 7 0.000000529 0.000000053 0.000000341 6 7 0.000000668 -0.000000582 0.000000305 7 7 0.000000655 -0.000000306 0.000000520 8 7 -0.000000271 0.000000023 -0.000000156 9 7 -0.000000451 -0.000001940 -0.000001052 10 6 0.000000719 -0.000000653 0.000000476 11 6 0.000000824 -0.000000029 0.000000595 12 6 0.000000341 0.000000092 0.000000424 13 6 0.000000076 0.000000338 0.000000126 14 6 -0.000000143 0.000000602 0.000000113 15 6 -0.000000424 0.000000705 -0.000000137 16 6 0.000000002 0.000000321 -0.000000031 17 6 -0.000000049 0.000000062 -0.000000007 18 6 -0.000000151 -0.000000185 -0.000000173 19 6 -0.000000378 -0.000001677 -0.000000895 20 6 -0.000000226 -0.000000545 -0.000000305 21 6 -0.000000098 -0.000000741 -0.000000385 22 6 -0.000000156 -0.000001102 -0.000000552 23 6 -0.000000394 -0.000001233 -0.000000727 24 6 -0.000000433 -0.000001085 -0.000000753 25 6 -0.000000335 -0.000000760 -0.000000528 26 6 0.000000054 0.000000564 0.000000243 27 6 -0.000000120 0.000000475 0.000000081 28 6 -0.000000072 0.000000635 0.000000191 29 6 0.000000004 0.000001010 0.000000352 30 6 0.000000153 0.000001113 0.000000486 31 6 0.000000219 0.000000863 0.000000479 32 1 0.000000782 -0.000000903 0.000000338 33 1 0.000000758 0.000000225 0.000000752 34 1 -0.000000109 -0.000000101 -0.000000154 35 1 -0.000000013 0.000000775 0.000000283 36 1 -0.000000033 0.000000017 -0.000000015 37 1 -0.000000005 -0.000000604 -0.000000226 38 1 -0.000000104 -0.000001256 -0.000000539 39 1 -0.000000543 -0.000001214 -0.000000863 40 1 -0.000000445 -0.000000560 -0.000000571 41 1 -0.000000189 0.000000208 -0.000000106 42 1 0.000000017 0.000001158 0.000000411 43 1 0.000000256 0.000001354 0.000000691 44 1 0.000000519 0.000000393 0.000000542 45 1 0.000000392 0.000000013 0.000000364 46 1 -0.000000599 0.000000514 -0.000000319 47 1 -0.000000586 0.000000899 -0.000000171 48 1 -0.000000471 0.000000938 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000030 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 6.82D-12 DEPred=-1.42D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.87612502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 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 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.664841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694764 2 9 0 -1.996083 10.814590 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121026 10.930790 5.943334 7 7 0 2.693651 12.620111 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212896 11.971176 10 6 0 3.042571 11.805259 5.581956 11 6 0 1.470599 12.207286 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455841 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693044 11.260706 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360992 10.059325 22 6 0 0.815513 5.787431 10.908887 23 6 0 2.015226 5.282796 10.387686 24 6 0 2.268784 5.360766 9.012036 25 6 0 1.328238 5.933685 8.171148 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334490 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999151 11.859993 6.084377 33 1 0 0.817721 12.603257 3.506359 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733924 7.069903 8.956929 37 1 0 -1.029153 6.767854 10.479560 38 1 0 0.623844 5.735037 11.975153 39 1 0 3.197258 4.970150 8.609482 40 1 0 1.519171 5.987831 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824865 -0.975036 43 1 0 -1.571149 11.482239 0.371398 44 1 0 -0.941241 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484084 6.498932 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595560 2.843479 0.000000 6 N 5.929241 5.180974 6.188510 3.081973 1.348521 7 N 7.626365 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138457 9.005814 10.160650 10 C 7.209981 5.840105 6.162419 4.059593 2.080916 11 C 6.591067 4.015299 5.244017 3.806217 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973994 5.918810 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239158 7.971785 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825975 6.070212 7.045347 22 C 6.069393 9.946151 11.621577 6.956289 7.953957 23 C 6.759370 10.210736 11.200748 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130614 25 C 4.977808 7.982475 8.958217 4.462505 6.107465 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996724 6.915243 6.805618 4.783538 3.123007 33 H 6.773477 3.408119 5.051759 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842578 37 H 4.419286 8.733924 11.357548 6.574299 7.300211 38 H 6.766169 10.809395 12.671102 7.978621 8.805100 39 H 7.118208 9.740349 9.732087 5.787316 7.455044 40 H 4.921866 7.361162 7.946780 3.611254 5.605560 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148627 3.359227 2.072243 45 H 3.493721 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608778 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174323 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949285 0.000000 11 C 2.201495 1.321381 5.661948 11.333843 2.085490 12 C 2.431347 3.599747 3.369474 10.035818 3.469843 13 C 3.294093 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026525 8.034774 2.305407 7.756076 7.342365 18 C 5.239042 7.363633 1.377528 6.858528 6.544699 19 C 8.241500 10.387376 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544118 8.796185 3.730669 4.829842 7.723915 22 C 7.267408 9.518128 4.875009 3.508292 8.339678 23 C 7.187718 9.398182 5.085758 2.591224 8.166578 24 C 6.361126 8.529405 4.248289 3.509031 7.341368 25 C 5.528356 7.723655 2.867697 4.831147 6.642156 26 C 4.020011 4.364045 4.422004 11.336534 4.649140 27 C 4.392758 4.472596 5.178354 11.502849 4.771715 28 C 5.477247 5.047315 6.527625 12.816207 5.617893 29 C 6.168884 5.503006 7.202513 13.906877 6.291054 30 C 5.910135 5.410791 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653354 1.081882 33 H 3.230262 2.148814 6.155134 12.277571 3.145609 34 H 3.250705 5.033371 1.907764 8.156678 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924531 3.349373 7.712745 8.196458 37 H 6.915996 9.122383 4.071967 5.633675 8.120401 38 H 8.100632 10.332407 5.833653 3.490685 9.141706 39 H 6.617843 8.672987 4.888210 3.492413 7.477203 40 H 5.113226 7.202377 2.520609 5.645557 6.203515 41 H 4.183807 4.542654 4.921153 10.694484 4.576745 42 H 7.116265 6.228512 8.275874 14.908419 7.115906 43 H 6.706916 6.081056 7.445289 14.692670 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539652 7.738004 48 H 6.077368 6.932107 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206670 4.782643 4.811807 3.912257 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913838 9.256538 20 C 7.384579 5.359475 5.276393 4.929842 5.474043 21 C 8.377935 6.405251 6.523186 6.142308 6.763314 22 C 9.257150 7.483795 7.588845 7.339877 7.878810 23 C 9.254698 7.671061 7.620575 7.537462 7.927699 24 C 8.365520 6.824797 6.588382 6.593490 6.867877 25 C 7.388057 5.626422 5.333153 5.231905 5.558171 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623959 6.561570 6.817045 6.309176 7.040493 38 H 10.096974 8.346836 8.551723 8.271205 8.857163 39 H 8.612382 7.280035 6.928657 7.069275 7.210595 40 H 6.834649 5.136199 4.614391 4.607192 4.787162 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898119 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943261 7.057147 8.899300 7.152643 33 H 5.721520 7.617183 7.213852 11.286198 8.078244 34 H 2.424906 4.172535 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377431 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920516 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480479 4.393013 9.429879 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913552 6.703412 27 C 8.694168 9.600954 9.353261 8.130395 7.046313 28 C 10.076936 10.983904 10.711872 9.467210 8.407680 29 C 10.839552 11.846169 11.700408 10.510427 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135877 7.874105 32 H 7.935221 8.383761 8.106414 7.335210 6.827116 33 H 9.098226 10.062450 10.118094 9.212585 8.155003 34 H 5.102211 5.996361 5.841029 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400754 42 H 11.916868 12.912447 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313456 11.264019 10.001450 44 H 7.089042 8.246153 8.555590 7.777358 6.541477 45 H 5.419130 6.517996 6.812556 6.091508 4.901712 46 H 6.433541 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930232 8.086158 7.123686 5.812310 48 H 7.826133 8.928375 8.927829 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185098 7.198468 33 H 3.146066 3.667072 4.075653 4.067792 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843930 12.381467 39 H 8.135202 8.166979 9.449460 10.585169 10.568411 40 H 5.882159 6.108471 7.447405 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748189 8.540544 5.215072 5.204980 37 H 9.141719 8.398295 9.278383 5.632249 6.814790 38 H 11.035854 9.143797 10.905525 7.020989 8.938991 39 H 9.430107 7.381676 9.485166 5.010807 8.078687 40 H 7.114327 6.455597 7.563583 2.741057 5.624205 41 H 3.368866 5.263973 4.229931 3.170420 4.520192 42 H 3.389600 7.965403 4.834779 6.929700 6.060201 43 H 2.135722 7.988058 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872558 2.512545 48 H 3.062972 7.870789 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318152 5.417773 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722762 11.166652 13.133752 11.533042 9.224052 44 H 6.024550 7.103983 9.055545 8.290728 6.096734 45 H 4.825722 5.525514 7.338721 6.660955 4.587030 46 H 5.803485 6.868659 8.445220 6.372333 4.036959 47 H 5.371175 6.958326 8.858515 7.543618 5.157154 48 H 6.700475 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694165660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000018 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3325 1964. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000476 0.000000185 2 9 0.000000324 0.000000991 0.000000599 3 9 -0.000000228 0.000000558 -0.000000001 4 8 -0.000000069 0.000000010 -0.000000060 5 7 0.000000587 -0.000000216 0.000000511 6 7 0.000000460 -0.000000342 0.000000278 7 7 0.000000970 -0.000000318 0.000000540 8 7 -0.000000095 -0.000000029 -0.000000153 9 7 -0.000000401 -0.000001979 -0.000001014 10 6 0.000000706 -0.000000673 0.000000424 11 6 0.000000613 -0.000000090 0.000000629 12 6 0.000000452 0.000000210 0.000000359 13 6 0.000000040 0.000000338 0.000000180 14 6 -0.000000110 0.000000534 0.000000080 15 6 -0.000000479 0.000000765 -0.000000127 16 6 -0.000000213 0.000000335 0.000000075 17 6 -0.000000110 0.000000076 -0.000000047 18 6 -0.000000155 -0.000000129 -0.000000240 19 6 -0.000000655 -0.000001468 -0.000001134 20 6 -0.000000203 -0.000000545 -0.000000433 21 6 -0.000000125 -0.000000782 -0.000000272 22 6 -0.000000059 -0.000001186 -0.000000579 23 6 -0.000000205 -0.000001351 -0.000000653 24 6 -0.000000426 -0.000001078 -0.000000533 25 6 -0.000000314 -0.000000707 -0.000000563 26 6 0.000000030 0.000000545 0.000000213 27 6 -0.000000087 0.000000442 0.000000081 28 6 -0.000000118 0.000000698 0.000000107 29 6 0.000000039 0.000000984 0.000000372 30 6 0.000000155 0.000001096 0.000000548 31 6 0.000000122 0.000000902 0.000000419 32 1 0.000000779 -0.000000909 0.000000334 33 1 0.000000734 0.000000282 0.000000673 34 1 -0.000000137 -0.000000099 -0.000000137 35 1 0.000000011 0.000000812 0.000000270 36 1 -0.000000079 0.000000028 -0.000000046 37 1 -0.000000029 -0.000000651 -0.000000221 38 1 -0.000000147 -0.000001272 -0.000000568 39 1 -0.000000556 -0.000001160 -0.000000883 40 1 -0.000000414 -0.000000541 -0.000000557 41 1 -0.000000201 0.000000204 -0.000000085 42 1 0.000000014 0.000001158 0.000000415 43 1 0.000000266 0.000001352 0.000000686 44 1 0.000000504 0.000000395 0.000000594 45 1 0.000000403 -0.000000007 0.000000300 46 1 -0.000000567 0.000000515 -0.000000306 47 1 -0.000000568 0.000000901 -0.000000176 48 1 -0.000000470 0.000000927 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000049 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 4.55D-13 DEPred=-8.66D-12 R=-5.25D-02 Trust test=-5.25D-02 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.21572597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.404644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976217 6.694767 2 9 0 -1.996083 10.814599 2.800343 3 9 0 2.385667 9.362116 -0.037221 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112120 11.203151 5.091037 6 7 0 2.121022 10.930788 5.943354 7 7 0 2.693691 12.620072 4.554208 8 7 0 -0.489480 7.380939 6.490353 9 7 0 3.765185 4.212916 11.971175 10 6 0 3.042584 11.805237 5.581970 11 6 0 1.470636 12.207259 4.271768 12 6 0 -0.110443 10.433808 5.115694 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352723 8.342382 4.378589 15 6 0 -1.365418 7.118367 3.455846 16 6 0 -1.475690 7.893892 5.808075 17 6 0 -2.183920 7.277332 8.050173 18 6 0 -0.864561 7.032010 7.769082 19 6 0 2.980343 4.693061 11.260706 20 6 0 0.123023 6.437692 8.679483 21 6 0 -0.115303 6.360935 10.059319 22 6 0 0.815489 5.787378 10.908880 23 6 0 2.015232 5.282808 10.387686 24 6 0 2.268816 5.360837 9.012044 25 6 0 1.328266 5.933750 8.171157 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298762 9.721222 0.664966 29 6 0 0.334480 10.506829 0.054043 30 6 0 -0.784010 10.869552 0.796804 31 6 0 -0.896216 10.438669 2.108269 32 1 0 3.999158 11.859967 6.084403 33 1 0 0.817774 12.603223 3.506327 34 1 0 0.899802 7.981510 5.328989 35 1 0 -2.211593 8.976518 4.141976 36 1 0 -2.733930 7.069895 8.956928 37 1 0 -1.029205 6.767744 10.479549 38 1 0 0.623797 5.734937 11.975138 39 1 0 3.197313 4.970270 8.609496 40 1 0 1.519221 5.987940 7.105249 41 1 0 1.957968 8.676785 2.422368 42 1 0 0.457833 10.824853 -0.975042 43 1 0 -1.571153 11.482240 0.371396 44 1 0 -0.941231 11.084645 4.838251 45 1 0 -0.252088 10.109419 6.148104 46 1 0 -0.484099 6.498940 3.637845 47 1 0 -2.259497 6.516013 3.635509 48 1 0 -1.365089 7.426626 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440889 3.880616 5.595566 2.843472 0.000000 6 N 5.929240 5.180982 6.188541 3.081980 1.348521 7 N 7.626379 5.322570 5.638295 4.493399 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374072 9 N 9.342943 12.683793 13.138451 9.005810 10.160631 10 C 7.209984 5.840118 6.162442 4.059585 2.080916 11 C 6.591086 4.015313 5.243997 3.806193 1.344607 12 C 4.083924 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973996 5.918819 18 C 2.540692 6.346392 8.771074 4.069494 5.336442 19 C 8.183348 11.567878 12.239153 7.971782 9.161678 20 C 3.979761 7.629693 9.468513 4.746036 6.046888 21 C 4.695407 8.721536 10.825989 6.070230 7.045385 22 C 6.069392 9.946168 11.621589 6.956304 7.953985 23 C 6.759371 10.210737 11.200744 6.758589 7.995034 24 C 6.292599 9.301512 9.895104 5.600512 7.130559 25 C 4.977811 7.982458 8.958195 4.462479 6.107409 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032856 4.671301 29 C 7.834920 3.615025 2.350759 4.945469 5.144015 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601529 1.352774 4.066060 3.684373 3.676242 32 H 7.996722 6.915256 6.805652 4.783534 3.123007 33 H 6.773505 3.408134 5.051712 4.296209 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243671 10.599965 6.037770 6.842589 37 H 4.419283 8.733963 11.357578 6.574333 7.300286 38 H 6.766166 10.809423 12.671124 7.978645 8.805150 39 H 7.118211 9.740319 9.732050 5.787278 7.454958 40 H 4.921872 7.361129 7.946739 3.611200 5.605462 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112979 43 H 7.363316 2.554622 4.507585 5.765148 5.436254 44 H 4.147564 2.310565 6.148624 3.359227 2.072244 45 H 3.493732 3.840092 6.765682 2.719872 2.043209 46 H 4.204656 4.648916 5.471695 2.621516 5.175836 47 H 3.462395 4.386882 6.570144 3.939623 5.954463 48 H 4.608770 3.468553 4.877587 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428821 0.000000 9 N 9.174296 11.262316 7.627447 0.000000 10 C 1.320809 1.357195 5.733676 9.949242 0.000000 11 C 2.201495 1.321381 5.661937 11.333814 2.085491 12 C 2.431346 3.599747 3.369475 10.035815 3.469843 13 C 3.294099 4.408512 2.965740 10.002559 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169297 10.357391 6.776255 16 C 4.709286 6.425939 1.304314 8.888203 5.980347 17 C 6.026521 8.034782 2.305407 7.756078 7.342363 18 C 5.239032 7.363627 1.377528 6.858529 6.544687 19 C 8.241475 10.387337 6.482331 1.162447 9.101371 20 C 5.627282 7.864352 2.461130 5.389824 6.850471 21 C 6.544148 8.796219 3.730674 4.829841 7.723944 22 C 7.267429 9.518150 4.875013 3.508291 8.339696 23 C 7.187695 9.398150 5.085759 2.591224 8.166544 24 C 6.361058 8.529321 4.248286 3.509031 7.341282 25 C 5.528287 7.723574 2.867692 4.831147 6.642072 26 C 4.020028 4.364044 4.422004 11.336531 4.649152 27 C 4.392783 4.472588 5.178352 11.502844 4.771731 28 C 5.477275 5.047313 6.527624 12.816202 5.617915 29 C 6.168910 5.503013 7.202512 13.906872 6.291078 30 C 5.910155 5.410805 6.683837 13.779425 6.198076 31 C 4.904465 4.860923 5.358900 12.560476 5.426625 32 H 2.100158 2.150233 6.354082 9.653301 1.081882 33 H 3.230263 2.148814 6.155126 12.277546 3.145609 34 H 3.250702 5.033347 1.907762 8.156676 4.390490 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896281 8.924543 3.349373 7.712750 8.196458 37 H 6.916064 9.122465 4.071977 5.633673 8.120473 38 H 8.100677 10.332461 5.833659 3.490685 9.141754 39 H 6.617741 8.672858 4.888204 3.492413 7.477073 40 H 5.113111 7.202246 2.520599 5.645556 6.203382 41 H 4.183832 4.542636 4.921150 10.694478 4.576755 42 H 7.116292 6.228521 8.275873 14.908414 7.115933 43 H 6.706935 6.081075 7.445289 14.692667 6.967136 44 H 3.259189 3.956118 4.080558 10.965838 4.116206 45 H 2.519568 4.185868 2.760089 9.209527 3.748489 46 H 5.634119 6.957465 2.985759 9.629471 6.661374 47 H 6.633651 7.914392 3.468601 10.539657 7.738001 48 H 6.077378 6.932100 4.175960 11.318653 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206685 4.782657 4.811812 3.912256 4.669375 18 C 6.668399 4.379656 4.264192 3.667535 4.343077 19 C 10.372446 8.959369 8.919459 8.913839 9.256542 20 C 7.384572 5.359481 5.276395 4.929843 5.474044 21 C 8.377974 6.405290 6.523207 6.142314 6.763308 22 C 9.257177 7.483826 7.588862 7.339882 7.878807 23 C 9.254678 7.671062 7.620574 7.537463 7.927703 24 C 8.365453 6.824767 6.588362 6.593486 6.867889 25 C 7.387991 5.626389 5.333131 5.231900 5.558184 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722109 3.582389 2.532631 3.619745 3.661444 28 C 4.383942 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081692 4.350803 5.121834 5.093484 30 C 4.352961 4.392765 3.848346 4.420318 4.634645 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393236 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125369 5.740529 5.871103 4.948549 5.668957 37 H 8.624041 6.561638 6.817083 6.309188 7.040482 38 H 10.097029 8.346884 8.551750 8.271212 8.857155 39 H 8.612277 7.279982 6.928623 7.069267 7.210613 40 H 6.834537 5.136133 4.614347 4.607182 4.787185 41 H 4.015224 3.823540 2.724450 3.859961 3.813349 42 H 5.519586 6.129675 5.434664 6.172693 6.057644 43 H 4.999104 5.073584 4.697649 5.095491 5.347855 44 H 2.719976 1.091225 2.188402 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066939 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025826 2.501382 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513785 7.360892 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214327 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606900 11.480715 7.760639 32 H 6.766098 7.943252 7.057130 8.899249 7.152617 33 H 5.721523 7.617206 7.213858 11.286176 8.078242 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939191 37 H 4.825995 2.737684 2.728293 4.581593 2.162592 38 H 6.863060 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407269 40 H 3.779524 4.033444 2.685734 4.591232 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916733 10.609860 43 H 6.514817 8.776125 8.661962 13.615658 9.866205 44 H 3.377442 5.133844 5.001949 9.873146 6.122243 45 H 2.553700 3.920531 3.531733 8.119375 4.475507 46 H 2.763882 4.792069 4.182825 8.565720 5.078431 47 H 2.689414 4.480467 4.393009 9.429884 5.578908 48 H 3.434330 5.703750 5.399354 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030453 9.070789 9.022838 7.913532 6.703391 27 C 8.694185 9.600968 9.353258 8.130374 7.046290 28 C 10.076953 10.983918 10.711869 9.467190 8.407659 29 C 10.839570 11.846183 11.700406 10.510408 9.369536 30 C 10.323225 11.429828 11.446943 10.351612 9.121674 31 C 8.969779 10.100257 10.178811 9.135859 7.874086 32 H 7.935244 8.383774 8.106370 7.335112 6.827024 33 H 9.098269 10.062481 10.118078 9.212525 8.154944 34 H 5.102227 5.996374 5.841027 4.723031 3.529139 35 H 6.800783 8.069995 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157998 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245279 9.037411 8.658444 7.383493 6.400729 42 H 11.916885 12.912461 12.737792 11.527229 10.408338 43 H 11.054552 12.213356 12.313456 11.264002 10.001433 44 H 7.089086 8.246188 8.555596 7.777334 6.541452 45 H 5.419174 6.518032 6.812560 6.091481 4.901681 46 H 6.433535 7.420457 7.299725 6.144578 4.914776 47 H 6.773991 7.930219 8.086161 7.123706 5.812330 48 H 7.826130 8.928374 8.927834 7.816203 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619013 5.602840 6.421579 7.185130 7.198495 33 H 3.146041 3.667031 4.075612 4.067764 3.593444 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335696 9.140638 10.510400 11.159371 10.518580 38 H 10.050198 10.625933 12.011080 12.843954 12.381493 39 H 8.135168 8.166942 9.449423 10.585134 10.568378 40 H 5.882117 6.108427 7.447365 8.458337 8.302499 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651556 4.732833 5.438463 5.221466 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464861 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431292 5.021862 4.968809 0.000000 35 H 2.829145 7.117635 4.768029 3.475603 0.000000 36 H 7.850475 8.748181 8.540572 5.215074 5.204980 37 H 9.141757 8.398362 9.278469 5.632279 6.814805 38 H 11.035880 9.143840 10.905583 7.021009 8.939000 39 H 9.430075 7.381530 9.485068 5.010774 8.078677 40 H 7.114290 6.455456 7.563480 2.741003 5.624194 41 H 3.368866 5.263992 4.229885 3.170420 4.520191 42 H 3.389600 7.965439 4.834752 6.929700 6.060202 43 H 2.135722 7.988085 4.097727 6.552744 4.572316 44 H 2.805729 5.153782 2.678470 3.641383 2.557893 45 H 4.104092 4.597997 3.787169 2.554564 3.024512 46 H 4.246281 7.404448 6.242951 2.640674 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512546 48 H 3.062968 7.870796 5.724466 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472732 0.000000 41 H 8.203443 8.802602 10.084141 7.318113 5.417726 42 H 11.087429 12.242511 13.915529 11.560461 9.476991 43 H 9.722767 11.166689 13.133779 11.533010 9.224019 44 H 6.024574 7.104056 9.055597 8.290682 6.096679 45 H 4.825738 5.525588 7.338774 6.660907 4.586965 46 H 5.803479 6.868647 8.445211 6.372357 4.036991 47 H 5.371161 6.958296 8.858492 7.543649 5.157195 48 H 6.700467 8.105878 9.917539 8.081720 5.697201 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490570 6.393707 6.056786 4.762209 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822384 48 H 3.550468 5.129565 4.542698 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697349148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000034 -0.000009 0.000015 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2774 384. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000513 0.000000084 2 9 0.000000254 0.000001013 0.000000598 3 9 -0.000000240 0.000000576 -0.000000002 4 8 -0.000000137 0.000000022 -0.000000096 5 7 0.000000465 0.000000047 0.000000312 6 7 0.000000750 -0.000000641 0.000000341 7 7 0.000000626 -0.000000376 0.000000616 8 7 -0.000000319 0.000000051 -0.000000186 9 7 -0.000000478 -0.000001915 -0.000001077 10 6 0.000000736 -0.000000562 0.000000405 11 6 0.000000889 0.000000050 0.000000563 12 6 0.000000289 0.000000062 0.000000443 13 6 0.000000064 0.000000316 0.000000115 14 6 -0.000000143 0.000000643 0.000000131 15 6 -0.000000415 0.000000691 -0.000000137 16 6 0.000000126 0.000000291 -0.000000043 17 6 -0.000000062 0.000000063 -0.000000016 18 6 -0.000000156 -0.000000209 -0.000000119 19 6 -0.000000226 -0.000001786 -0.000000760 20 6 -0.000000226 -0.000000555 -0.000000256 21 6 -0.000000137 -0.000000714 -0.000000438 22 6 -0.000000230 -0.000001063 -0.000000536 23 6 -0.000000432 -0.000001210 -0.000000732 24 6 -0.000000431 -0.000001076 -0.000000873 25 6 -0.000000352 -0.000000755 -0.000000553 26 6 0.000000044 0.000000585 0.000000254 27 6 -0.000000109 0.000000478 0.000000064 28 6 -0.000000074 0.000000629 0.000000222 29 6 -0.000000008 0.000001021 0.000000352 30 6 0.000000172 0.000001110 0.000000456 31 6 0.000000241 0.000000855 0.000000491 32 1 0.000000758 -0.000000913 0.000000331 33 1 0.000000737 0.000000215 0.000000749 34 1 -0.000000112 -0.000000094 -0.000000152 35 1 -0.000000021 0.000000772 0.000000281 36 1 -0.000000002 0.000000019 -0.000000016 37 1 0.000000016 -0.000000591 -0.000000230 38 1 -0.000000094 -0.000001248 -0.000000511 39 1 -0.000000526 -0.000001237 -0.000000864 40 1 -0.000000460 -0.000000567 -0.000000568 41 1 -0.000000182 0.000000208 -0.000000113 42 1 0.000000018 0.000001156 0.000000415 43 1 0.000000252 0.000001353 0.000000697 44 1 0.000000520 0.000000396 0.000000515 45 1 0.000000390 0.000000019 0.000000388 46 1 -0.000000603 0.000000513 -0.000000320 47 1 -0.000000590 0.000000903 -0.000000168 48 1 -0.000000471 0.000000942 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000051 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -3.64D-12 DEPred=-2.40D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.70929838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 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0.00000 3.13985 D85 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.687499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996082 10.814590 2.800342 3 9 0 2.385684 9.362137 -0.037212 4 8 0 1.081147 8.426676 4.478197 5 7 0 1.112108 11.203157 5.091036 6 7 0 2.121028 10.930790 5.943331 7 7 0 2.693649 12.620114 4.554215 8 7 0 -0.489477 7.380928 6.490349 9 7 0 3.765172 4.212895 11.971177 10 6 0 3.042570 11.805261 5.581953 11 6 0 1.470597 12.207289 4.271785 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055376 9.193665 4.183585 14 6 0 -1.352716 8.342371 4.378585 15 6 0 -1.365402 7.118356 3.455841 16 6 0 -1.475686 7.893882 5.808070 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980333 4.693043 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115274 6.360995 10.059326 22 6 0 0.815514 5.787434 10.908888 23 6 0 2.015225 5.282795 10.387687 24 6 0 2.268782 5.360763 9.012036 25 6 0 1.328237 5.933682 8.171148 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506838 0.054049 30 6 0 -0.784003 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859995 6.084373 33 1 0 0.817716 12.603260 3.506362 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733923 7.069902 8.956929 37 1 0 -1.029150 6.767859 10.479560 38 1 0 0.623845 5.735042 11.975153 39 1 0 3.197256 4.970144 8.609482 40 1 0 1.519169 5.987826 7.105233 41 1 0 1.957981 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941241 11.084629 4.838259 45 1 0 -0.252084 10.109408 6.148108 46 1 0 -0.484084 6.498931 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365069 7.426615 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880607 5.595559 2.843480 0.000000 6 N 5.929243 5.180973 6.188506 3.081973 1.348521 7 N 7.626366 5.322552 5.638303 4.493424 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374081 9 N 9.342941 12.683795 13.138458 9.005815 10.160652 10 C 7.209982 5.840104 6.162417 4.059593 2.080916 11 C 6.591066 4.015298 5.244018 3.806220 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161696 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721514 10.825975 6.070211 7.045346 22 C 6.069393 9.946150 11.621577 6.956289 7.953957 23 C 6.759369 10.210737 11.200749 6.758592 7.995049 24 C 6.292596 9.301529 9.895127 5.600536 7.130617 25 C 4.977808 7.982476 8.958219 4.462507 6.107468 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996726 6.915241 6.805614 4.783538 3.123007 33 H 6.773475 3.408117 5.051764 4.296244 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842578 37 H 4.419286 8.733922 11.357547 6.574298 7.300209 38 H 6.766169 10.809394 12.671102 7.978620 8.805098 39 H 7.118207 9.740350 9.732090 5.787318 7.455049 40 H 4.921865 7.361164 7.946782 3.611257 5.605566 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147539 2.310566 6.148628 3.359227 2.072242 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648921 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608778 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428839 0.000000 9 N 9.174325 11.262363 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949289 0.000000 11 C 2.201495 1.321381 5.661949 11.333845 2.085490 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408521 2.965741 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924714 3.169294 10.357386 6.776257 16 C 4.709294 6.425945 1.304314 8.888202 5.980355 17 C 6.026527 8.034775 2.305407 7.756076 7.342367 18 C 5.239044 7.363635 1.377528 6.858528 6.544702 19 C 8.241503 10.387381 6.482331 1.162447 9.101415 20 C 5.627299 7.864370 2.461130 5.389823 6.850494 21 C 6.544118 8.796185 3.730669 4.829841 7.723916 22 C 7.267409 9.518129 4.875009 3.508292 8.339680 23 C 7.187721 9.398185 5.085758 2.591224 8.166582 24 C 6.361130 8.529411 4.248290 3.509031 7.341374 25 C 5.528361 7.723660 2.867698 4.831147 6.642162 26 C 4.020009 4.364045 4.422004 11.336535 4.649139 27 C 4.392755 4.472597 5.178354 11.502850 4.771714 28 C 5.477243 5.047315 6.527625 12.816208 5.617891 29 C 6.168881 5.503005 7.202513 13.906878 6.291052 30 C 5.910133 5.410789 6.683837 13.779429 6.198052 31 C 4.904447 4.860911 5.358900 12.560479 5.426606 32 H 2.100159 2.150233 6.354104 9.653360 1.081882 33 H 3.230263 2.148814 6.155134 12.277573 3.145609 34 H 3.250705 5.033373 1.907764 8.156679 4.390506 35 H 5.082884 6.124312 3.320606 10.941213 6.138535 36 H 6.896287 8.924532 3.349372 7.712744 8.196461 37 H 6.915995 9.122381 4.071966 5.633675 8.120399 38 H 8.100632 10.332407 5.833653 3.490685 9.141707 39 H 6.617849 8.672996 4.888210 3.492413 7.477211 40 H 5.113232 7.202384 2.520610 5.645557 6.203522 41 H 4.183805 4.542656 4.921153 10.694485 4.576744 42 H 7.116262 6.228510 8.275874 14.908420 7.115903 43 H 6.706914 6.081053 7.445289 14.692670 6.967110 44 H 3.259193 3.956111 4.080550 10.965837 4.116205 45 H 2.519576 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957485 2.985754 9.629463 6.661380 47 H 6.633650 7.914401 3.468600 10.539652 7.738005 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519060 1.503228 2.479231 17 C 7.206670 4.782643 4.811807 3.912257 4.669381 18 C 6.668400 4.379647 4.264189 3.667534 4.343078 19 C 10.372475 8.959371 8.919461 8.913838 9.256537 20 C 7.384581 5.359474 5.276393 4.929842 5.474043 21 C 8.377934 6.405249 6.523185 6.142307 6.763315 22 C 9.257149 7.483793 7.588844 7.339877 7.878811 23 C 9.254701 7.671061 7.620575 7.537462 7.927699 24 C 8.365524 6.824798 6.588383 6.593490 6.867877 25 C 7.388061 5.626423 5.333154 5.231905 5.558171 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383958 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662048 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153952 36 H 8.125350 5.740513 5.871098 4.948550 5.668965 37 H 8.623956 6.561567 6.817043 6.309175 7.040493 38 H 10.096973 8.346834 8.551722 8.271204 8.857164 39 H 8.612389 7.280037 6.928659 7.069275 7.210595 40 H 6.834655 5.136202 4.614393 4.607192 4.787161 41 H 4.015252 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188400 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066960 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740506 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766110 7.943264 7.057150 8.899305 7.152647 33 H 5.721520 7.617182 7.213852 11.286200 8.078245 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489616 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406755 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377430 5.133820 5.001933 9.873143 6.122231 45 H 2.553699 3.920516 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480479 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022839 7.913553 6.703413 27 C 8.694168 9.600954 9.353261 8.130396 7.046314 28 C 10.076936 10.983904 10.711873 9.467212 8.407681 29 C 10.839552 11.846168 11.700409 10.510429 9.369557 30 C 10.323205 11.429812 11.446944 10.351631 9.121694 31 C 8.969758 10.100240 10.178811 9.135878 7.874106 32 H 7.935223 8.383764 8.106419 7.335217 6.827123 33 H 9.098224 10.062449 10.118095 9.212589 8.155006 34 H 5.102210 5.996361 5.841029 4.723052 3.529165 35 H 6.800776 8.069989 8.397526 7.540880 6.166314 36 H 2.928336 4.248927 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037399 8.658449 7.383517 6.400755 42 H 11.916868 12.912447 12.737795 11.527250 10.408359 43 H 11.054531 12.213339 12.313457 11.264020 10.001451 44 H 7.089040 8.246151 8.555590 7.777359 6.541478 45 H 5.419128 6.517995 6.812555 6.091509 4.901713 46 H 6.433542 7.420461 7.299719 6.144560 4.914758 47 H 6.774010 7.930233 8.086158 7.123686 5.812309 48 H 7.826133 8.928375 8.927829 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602815 6.421545 7.185095 7.198465 33 H 3.146068 3.667076 4.075657 4.067795 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335658 9.140604 10.510367 11.159336 10.518542 38 H 10.050172 10.625909 12.011056 12.843929 12.381466 39 H 8.135204 8.166981 9.449462 10.585171 10.568413 40 H 5.882161 6.108473 7.447408 8.458377 8.302537 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651565 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187415 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968836 0.000000 35 H 2.829145 7.117637 4.768022 3.475604 0.000000 36 H 7.850470 8.748192 8.540543 5.215073 5.204980 37 H 9.141717 8.398294 9.278379 5.632248 6.814789 38 H 11.035852 9.143798 10.905523 7.020988 8.938991 39 H 9.430109 7.381685 9.485173 5.010808 8.078688 40 H 7.114329 6.455606 7.563589 2.741060 5.624206 41 H 3.368866 5.263971 4.229936 3.170420 4.520192 42 H 3.389600 7.965399 4.834781 6.929700 6.060201 43 H 2.135722 7.988055 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678454 3.641382 2.557889 45 H 4.104095 4.598003 3.787161 2.554563 3.024521 46 H 4.246288 7.404452 6.242980 2.640670 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062973 7.870788 5.724487 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802571 10.084118 7.318154 5.417775 42 H 11.087428 12.242476 13.915504 11.560498 9.477030 43 H 9.722762 11.166650 13.133751 11.533043 9.224054 44 H 6.024549 7.103979 9.055542 8.290730 6.096736 45 H 4.825722 5.525510 7.338719 6.660956 4.587032 46 H 5.803485 6.868660 8.445220 6.372333 4.036958 47 H 5.371175 6.958328 8.858516 7.543617 5.157153 48 H 6.700475 8.105885 9.917544 8.081704 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562660 7.194098 6.082349 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904768 4.822387 48 H 3.550468 5.129571 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693616765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000036 0.000009 -0.000016 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1108 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000000458 0.000000227 2 9 0.000000334 0.000000984 0.000000603 3 9 -0.000000225 0.000000556 0.000000002 4 8 -0.000000031 -0.000000004 -0.000000062 5 7 0.000000518 -0.000000306 0.000000523 6 7 0.000000452 -0.000000346 0.000000346 7 7 0.000001035 -0.000000420 0.000000660 8 7 -0.000000008 -0.000000056 -0.000000183 9 7 -0.000000445 -0.000001958 -0.000001055 10 6 0.000000732 -0.000000526 0.000000260 11 6 0.000000645 -0.000000011 0.000000616 12 6 0.000000447 0.000000230 0.000000327 13 6 0.000000008 0.000000309 0.000000190 14 6 -0.000000092 0.000000510 0.000000074 15 6 -0.000000503 0.000000787 -0.000000121 16 6 -0.000000327 0.000000364 0.000000070 17 6 -0.000000134 0.000000089 -0.000000071 18 6 -0.000000186 -0.000000125 -0.000000176 19 6 -0.000000468 -0.000001567 -0.000000961 20 6 -0.000000184 -0.000000548 -0.000000459 21 6 -0.000000141 -0.000000769 -0.000000302 22 6 -0.000000183 -0.000001132 -0.000000539 23 6 -0.000000252 -0.000001331 -0.000000718 24 6 -0.000000405 -0.000001072 -0.000000635 25 6 -0.000000376 -0.000000666 -0.000000580 26 6 0.000000023 0.000000547 0.000000204 27 6 -0.000000068 0.000000432 0.000000075 28 6 -0.000000137 0.000000722 0.000000079 29 6 0.000000055 0.000000971 0.000000384 30 6 0.000000162 0.000001090 0.000000561 31 6 0.000000088 0.000000916 0.000000400 32 1 0.000000754 -0.000000931 0.000000336 33 1 0.000000712 0.000000293 0.000000666 34 1 -0.000000147 -0.000000101 -0.000000128 35 1 0.000000019 0.000000826 0.000000268 36 1 -0.000000084 0.000000035 -0.000000066 37 1 -0.000000005 -0.000000656 -0.000000212 38 1 -0.000000131 -0.000001269 -0.000000540 39 1 -0.000000535 -0.000001189 -0.000000882 40 1 -0.000000403 -0.000000564 -0.000000546 41 1 -0.000000205 0.000000202 -0.000000075 42 1 0.000000013 0.000001159 0.000000418 43 1 0.000000266 0.000001351 0.000000684 44 1 0.000000506 0.000000396 0.000000610 45 1 0.000000407 -0.000000018 0.000000302 46 1 -0.000000552 0.000000513 -0.000000301 47 1 -0.000000559 0.000000903 -0.000000179 48 1 -0.000000467 0.000000924 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000039 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.73D-12 DEPred=-2.69D-11 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.01978046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.378081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081142 8.426678 4.478197 5 7 0 1.112117 11.203152 5.091038 6 7 0 2.121023 10.930787 5.943349 7 7 0 2.693680 12.620082 4.554212 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765183 4.212912 11.971175 10 6 0 3.042580 11.805242 5.581967 11 6 0 1.470626 12.207267 4.271774 12 6 0 -0.110444 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342379 4.378588 15 6 0 -1.365414 7.118364 3.455844 16 6 0 -1.475689 7.893889 5.808074 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980341 4.693057 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115294 6.360953 10.059321 22 6 0 0.815497 5.787396 10.908882 23 6 0 2.015231 5.282805 10.387686 24 6 0 2.268806 5.360816 9.012041 25 6 0 1.328258 5.933731 8.171154 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721226 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999156 11.859973 6.084397 33 1 0 0.817759 12.603233 3.506337 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069897 8.956928 37 1 0 -1.029189 6.767778 10.479552 38 1 0 0.623812 5.734969 11.975143 39 1 0 3.197297 4.970234 8.609491 40 1 0 1.519205 5.987907 7.105244 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457837 10.824857 -0.975040 43 1 0 -1.571152 11.482240 0.371397 44 1 0 -0.941234 11.084640 4.838253 45 1 0 -0.252088 10.109415 6.148105 46 1 0 -0.484095 6.498938 3.637845 47 1 0 -2.259493 6.516010 3.635505 48 1 0 -1.365084 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440886 3.880614 5.595564 2.843474 0.000000 6 N 5.929240 5.180980 6.188532 3.081978 1.348521 7 N 7.626375 5.322567 5.638297 4.493406 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683793 13.138452 9.005810 10.160635 10 C 7.209983 5.840115 6.162435 4.059587 2.080916 11 C 6.591080 4.015310 5.244002 3.806200 1.344607 12 C 4.083920 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712594 3.806515 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971782 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695407 8.721529 10.825985 6.070224 7.045372 22 C 6.069392 9.946162 11.621584 6.956299 7.953974 23 C 6.759371 10.210737 11.200745 6.758589 7.995036 24 C 6.292598 9.301517 9.895110 5.600518 7.130574 25 C 4.977810 7.982463 8.958201 4.462487 6.107425 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621795 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996722 6.915253 6.805641 4.783534 3.123007 33 H 6.773497 3.408131 5.051725 4.296218 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733951 11.357569 6.574323 7.300262 38 H 6.766167 10.809414 12.671117 7.978637 8.805133 39 H 7.118210 9.740328 9.732060 5.787289 7.454982 40 H 4.921870 7.361139 7.946751 3.611216 5.605491 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436252 44 H 4.147558 2.310565 6.148625 3.359228 2.072243 45 H 3.493729 3.840093 6.765681 2.719872 2.043209 46 H 4.204658 4.648917 5.471698 2.621515 5.175838 47 H 3.462399 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174301 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201495 1.321381 5.661940 11.333820 2.085490 12 C 2.431347 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733890 6.924706 3.169297 10.357390 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980348 17 C 6.026521 8.034779 2.305407 7.756078 7.342363 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241480 10.387346 6.482331 1.162447 9.101380 20 C 5.627285 7.864355 2.461130 5.389824 6.850475 21 C 6.544137 8.796207 3.730673 4.829841 7.723933 22 C 7.267420 9.518141 4.875012 3.508292 8.339688 23 C 7.187700 9.398156 5.085758 2.591224 8.166551 24 C 6.361077 8.529344 4.248287 3.509031 7.341305 25 C 5.528306 7.723597 2.867694 4.831147 6.642096 26 C 4.020023 4.364044 4.422004 11.336531 4.649149 27 C 4.392776 4.472590 5.178353 11.502845 4.771726 28 C 5.477267 5.047313 6.527624 12.816203 5.617908 29 C 6.168903 5.503011 7.202512 13.906873 6.291072 30 C 5.910150 5.410802 6.683837 13.779425 6.198070 31 C 4.904461 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354087 9.653312 1.081882 33 H 3.230263 2.148814 6.155128 12.277551 3.145609 34 H 3.250702 5.033353 1.907762 8.156676 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138534 36 H 6.896281 8.924539 3.349373 7.712749 8.196457 37 H 6.916041 9.122438 4.071974 5.633673 8.120449 38 H 8.100661 10.332441 5.833657 3.490685 9.141736 39 H 6.617770 8.672895 4.888205 3.492413 7.477110 40 H 5.113145 7.202284 2.520602 5.645557 6.203421 41 H 4.183825 4.542641 4.921151 10.694479 4.576752 42 H 7.116284 6.228519 8.275873 14.908415 7.115925 43 H 6.706930 6.081070 7.445289 14.692667 6.967130 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209526 3.748490 46 H 5.634118 6.957470 2.985757 9.629469 6.661375 47 H 6.633651 7.914394 3.468601 10.539657 7.738002 48 H 6.077375 6.932102 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372451 8.959369 8.919459 8.913839 9.256542 20 C 7.384573 5.359478 5.276394 4.929843 5.474044 21 C 8.377960 6.405277 6.523200 6.142312 6.763311 22 C 9.257167 7.483816 7.588856 7.339881 7.878808 23 C 9.254682 7.671061 7.620574 7.537463 7.927702 24 C 8.365472 6.824776 6.588368 6.593487 6.867886 25 C 7.388010 5.626398 5.333138 5.231901 5.558181 26 C 3.299396 2.514436 1.523585 2.534723 2.994945 27 C 3.722114 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350804 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584155 4.860729 5.903607 34 H 4.393242 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125363 5.740524 5.871102 4.948550 5.668960 37 H 8.624014 6.561616 6.817071 6.309185 7.040486 38 H 10.097010 8.346868 8.551741 8.271210 8.857158 39 H 8.612307 7.279998 6.928633 7.069269 7.210608 40 H 6.834570 5.136153 4.614360 4.607185 4.787179 41 H 4.015231 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057645 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766100 7.943254 7.057133 8.899260 7.152622 33 H 5.721522 7.617199 7.213856 11.286180 8.078242 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661961 13.615658 9.866205 44 H 3.377439 5.133837 5.001945 9.873144 6.122240 45 H 2.553699 3.920526 3.531730 8.119373 4.475504 46 H 2.763882 4.792071 4.182826 8.565719 5.078430 47 H 2.689415 4.480471 4.393010 9.429883 5.578909 48 H 3.434330 5.703752 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030447 9.070784 9.022837 7.913538 6.703397 27 C 8.694179 9.600963 9.353258 8.130379 7.046297 28 C 10.076947 10.983913 10.711870 9.467195 8.407665 29 C 10.839564 11.846178 11.700406 10.510413 9.369541 30 C 10.323219 11.429823 11.446943 10.351617 9.121680 31 C 8.969772 10.100251 10.178810 9.135864 7.874091 32 H 7.935234 8.383766 8.106380 7.335138 6.827049 33 H 9.098255 10.062470 10.118081 9.212541 8.154961 34 H 5.102222 5.996370 5.841027 4.723037 3.529146 35 H 6.800781 8.069994 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245274 9.037407 8.658444 7.383499 6.400736 42 H 11.916880 12.912456 12.737792 11.527235 10.408344 43 H 11.054546 12.213351 12.313456 11.264007 10.001438 44 H 7.089072 8.246177 8.555594 7.777341 6.541459 45 H 5.419160 6.518020 6.812558 6.091489 4.901690 46 H 6.433538 7.420459 7.299724 6.144573 4.914772 47 H 6.773997 7.930224 8.086161 7.123700 5.812325 48 H 7.826131 8.928375 8.927833 7.816200 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185121 7.198488 33 H 3.146048 3.667043 4.075624 4.067772 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335684 9.140628 10.510390 11.159361 10.518568 38 H 10.050190 10.625925 12.011073 12.843946 12.381484 39 H 8.135178 8.166952 9.449434 10.585144 10.568388 40 H 5.882129 6.108440 7.447377 8.458348 8.302510 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438465 5.221468 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117635 4.768028 3.475603 0.000000 36 H 7.850474 8.748182 8.540564 5.215073 5.204980 37 H 9.141745 8.398339 9.278442 5.632270 6.814800 38 H 11.035871 9.143823 10.905564 7.021003 8.938997 39 H 9.430085 7.381571 9.485096 5.010783 8.078680 40 H 7.114301 6.455497 7.563511 2.741020 5.624197 41 H 3.368866 5.263986 4.229898 3.170420 4.520191 42 H 3.389600 7.965428 4.834759 6.929700 6.060202 43 H 2.135722 7.988078 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242959 2.640673 3.062152 47 H 4.424729 8.586367 6.822056 3.872560 2.512546 48 H 3.062969 7.870794 5.724472 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802593 10.084133 7.318124 5.417740 42 H 11.087429 12.242501 13.915521 11.560471 9.477002 43 H 9.722766 11.166678 13.133770 11.533019 9.224029 44 H 6.024567 7.104034 9.055581 8.290696 6.096696 45 H 4.825733 5.525565 7.338757 6.660921 4.586985 46 H 5.803481 6.868651 8.445214 6.372351 4.036982 47 H 5.371166 6.958306 8.858500 7.543641 5.157183 48 H 6.700470 8.105880 9.917541 8.081716 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393709 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696778673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000527 0.000000080 2 9 0.000000278 0.000001004 0.000000592 3 9 -0.000000236 0.000000571 -0.000000003 4 8 -0.000000148 0.000000042 -0.000000082 5 7 0.000000669 0.000000106 0.000000360 6 7 0.000000613 -0.000000598 0.000000277 7 7 0.000000627 -0.000000263 0.000000466 8 7 -0.000000285 0.000000009 -0.000000075 9 7 -0.000000437 -0.000001949 -0.000001040 10 6 0.000000712 -0.000000724 0.000000545 11 6 0.000000700 -0.000000060 0.000000560 12 6 0.000000360 0.000000126 0.000000426 13 6 0.000000084 0.000000323 0.000000124 14 6 -0.000000137 0.000000600 0.000000097 15 6 -0.000000429 0.000000705 -0.000000140 16 6 0.000000025 0.000000311 -0.000000002 17 6 0.000000002 0.000000059 -0.000000031 18 6 -0.000000102 -0.000000199 -0.000000205 19 6 -0.000000360 -0.000001688 -0.000000878 20 6 -0.000000238 -0.000000536 -0.000000321 21 6 -0.000000098 -0.000000735 -0.000000413 22 6 -0.000000186 -0.000001084 -0.000000539 23 6 -0.000000399 -0.000001228 -0.000000742 24 6 -0.000000440 -0.000001079 -0.000000797 25 6 -0.000000352 -0.000000757 -0.000000518 26 6 0.000000053 0.000000568 0.000000241 27 6 -0.000000121 0.000000474 0.000000086 28 6 -0.000000072 0.000000637 0.000000198 29 6 0.000000001 0.000001014 0.000000349 30 6 0.000000151 0.000001114 0.000000490 31 6 0.000000220 0.000000861 0.000000481 32 1 0.000000818 -0.000000898 0.000000354 33 1 0.000000784 0.000000221 0.000000773 34 1 -0.000000118 -0.000000096 -0.000000155 35 1 -0.000000017 0.000000779 0.000000282 36 1 -0.000000040 0.000000016 -0.000000006 37 1 -0.000000004 -0.000000603 -0.000000223 38 1 -0.000000102 -0.000001254 -0.000000535 39 1 -0.000000544 -0.000001218 -0.000000861 40 1 -0.000000446 -0.000000566 -0.000000559 41 1 -0.000000194 0.000000210 -0.000000109 42 1 0.000000017 0.000001158 0.000000409 43 1 0.000000256 0.000001353 0.000000691 44 1 0.000000516 0.000000383 0.000000543 45 1 0.000000391 0.000000015 0.000000355 46 1 -0.000000597 0.000000515 -0.000000318 47 1 -0.000000587 0.000000899 -0.000000171 48 1 -0.000000471 0.000000937 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000037 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -4.55D-13 DEPred=-1.38D-11 R= 3.30D-02 Trust test= 3.30D-02 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.65550305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 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-0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.226235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694763 2 9 0 -1.996083 10.814590 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203157 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693651 12.620112 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765172 4.212896 11.971177 10 6 0 3.042571 11.805260 5.581955 11 6 0 1.470598 12.207287 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455841 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980333 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360993 10.059326 22 6 0 0.815513 5.787432 10.908888 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268784 5.360766 9.012036 25 6 0 1.328238 5.933684 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334490 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859994 6.084375 33 1 0 0.817719 12.603258 3.506360 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029152 6.767855 10.479560 38 1 0 0.623844 5.735038 11.975153 39 1 0 3.197258 4.970148 8.609482 40 1 0 1.519171 5.987830 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824865 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941241 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484084 6.498932 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365069 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180973 6.188508 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493423 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005814 10.160650 10 C 7.209982 5.840105 6.162418 4.059593 2.080916 11 C 6.591067 4.015299 5.244017 3.806218 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971785 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721514 10.825975 6.070212 7.045347 22 C 6.069393 9.946150 11.621577 6.956289 7.953957 23 C 6.759370 10.210736 11.200749 6.758591 7.995048 24 C 6.292596 9.301528 9.895127 5.600535 7.130615 25 C 4.977808 7.982475 8.958218 4.462506 6.107466 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915242 6.805616 4.783538 3.123007 33 H 6.773476 3.408119 5.051761 4.296242 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842578 37 H 4.419286 8.733923 11.357548 6.574299 7.300211 38 H 6.766169 10.809395 12.671102 7.978621 8.805099 39 H 7.118207 9.740349 9.732088 5.787317 7.455045 40 H 4.921866 7.361163 7.946781 3.611255 5.605562 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148628 3.359227 2.072242 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428838 0.000000 9 N 9.174323 11.262360 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949286 0.000000 11 C 2.201495 1.321381 5.661949 11.333844 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980355 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363634 1.377528 6.858528 6.544700 19 C 8.241501 10.387378 6.482331 1.162447 9.101412 20 C 5.627298 7.864369 2.461130 5.389823 6.850492 21 C 6.544118 8.796185 3.730669 4.829841 7.723916 22 C 7.267409 9.518128 4.875009 3.508292 8.339679 23 C 7.187719 9.398183 5.085758 2.591224 8.166580 24 C 6.361127 8.529407 4.248290 3.509031 7.341370 25 C 5.528357 7.723656 2.867698 4.831147 6.642158 26 C 4.020010 4.364045 4.422004 11.336535 4.649140 27 C 4.392757 4.472597 5.178354 11.502849 4.771715 28 C 5.477245 5.047315 6.527625 12.816208 5.617892 29 C 6.168883 5.503005 7.202513 13.906877 6.291053 30 C 5.910134 5.410791 6.683837 13.779428 6.198053 31 C 4.904449 4.860912 5.358900 12.560479 5.426607 32 H 2.100159 2.150233 6.354103 9.653356 1.081882 33 H 3.230263 2.148814 6.155134 12.277572 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924532 3.349372 7.712744 8.196459 37 H 6.915997 9.122383 4.071967 5.633674 8.120401 38 H 8.100632 10.332408 5.833653 3.490685 9.141707 39 H 6.617845 8.672990 4.888210 3.492413 7.477205 40 H 5.113227 7.202379 2.520610 5.645557 6.203517 41 H 4.183806 4.542655 4.921153 10.694484 4.576744 42 H 7.116264 6.228511 8.275874 14.908419 7.115905 43 H 6.706915 6.081055 7.445289 14.692670 6.967112 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957484 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539652 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811807 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372473 8.959371 8.919461 8.913838 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377935 6.405251 6.523185 6.142307 6.763315 22 C 9.257150 7.483794 7.588845 7.339877 7.878810 23 C 9.254699 7.671061 7.620575 7.537462 7.927699 24 C 8.365521 6.824797 6.588382 6.593490 6.867877 25 C 7.388058 5.626422 5.333154 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393259 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623958 6.561569 6.817044 6.309175 7.040493 38 H 10.096974 8.346835 8.551723 8.271205 8.857163 39 H 8.612384 7.280035 6.928657 7.069275 7.210595 40 H 6.834651 5.136200 4.614392 4.607192 4.787162 41 H 4.015251 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766109 7.943262 7.057148 8.899301 7.152645 33 H 5.721520 7.617183 7.213852 11.286198 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406755 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377430 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920516 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429879 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913552 6.703413 27 C 8.694168 9.600954 9.353261 8.130395 7.046313 28 C 10.076936 10.983904 10.711873 9.467211 8.407681 29 C 10.839552 11.846169 11.700409 10.510428 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969758 10.100240 10.178811 9.135877 7.874105 32 H 7.935222 8.383763 8.106416 7.335212 6.827118 33 H 9.098225 10.062450 10.118094 9.212586 8.155004 34 H 5.102211 5.996361 5.841029 4.723051 3.529164 35 H 6.800776 8.069989 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383516 6.400754 42 H 11.916868 12.912447 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313456 11.264020 10.001450 44 H 7.089041 8.246152 8.555590 7.777358 6.541477 45 H 5.419129 6.517996 6.812555 6.091508 4.901712 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930233 8.086158 7.123686 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602816 6.421547 7.185097 7.198467 33 H 3.146067 3.667074 4.075655 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843930 12.381466 39 H 8.135203 8.166979 9.449461 10.585170 10.568412 40 H 5.882159 6.108472 7.447406 8.458376 8.302536 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748191 8.540544 5.215073 5.204980 37 H 9.141719 8.398295 9.278382 5.632249 6.814790 38 H 11.035853 9.143798 10.905525 7.020989 8.938991 39 H 9.430108 7.381678 9.485168 5.010807 8.078687 40 H 7.114328 6.455600 7.563585 2.741058 5.624205 41 H 3.368866 5.263972 4.229933 3.170420 4.520192 42 H 3.389600 7.965402 4.834780 6.929700 6.060201 43 H 2.135722 7.988057 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318153 5.417774 42 H 11.087428 12.242477 13.915505 11.560496 9.477029 43 H 9.722762 11.166652 13.133752 11.533042 9.224053 44 H 6.024550 7.103982 9.055544 8.290729 6.096735 45 H 4.825723 5.525513 7.338721 6.660955 4.587030 46 H 5.803485 6.868659 8.445220 6.372333 4.036959 47 H 5.371175 6.958327 8.858515 7.543618 5.157154 48 H 6.700474 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550468 5.129570 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694030985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3251 381. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3146 1518. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000000459 0.000000212 2 9 0.000000323 0.000000990 0.000000600 3 9 -0.000000226 0.000000559 0.000000000 4 8 -0.000000050 -0.000000003 -0.000000058 5 7 0.000000477 -0.000000308 0.000000537 6 7 0.000000465 -0.000000341 0.000000285 7 7 0.000001054 -0.000000382 0.000000661 8 7 -0.000000068 -0.000000034 -0.000000203 9 7 -0.000000456 -0.000001947 -0.000001064 10 6 0.000000736 -0.000000535 0.000000291 11 6 0.000000678 -0.000000053 0.000000643 12 6 0.000000443 0.000000214 0.000000345 13 6 0.000000018 0.000000326 0.000000175 14 6 -0.000000110 0.000000528 0.000000085 15 6 -0.000000486 0.000000777 -0.000000120 16 6 -0.000000257 0.000000352 0.000000040 17 6 -0.000000141 0.000000080 -0.000000037 18 6 -0.000000184 -0.000000127 -0.000000180 19 6 -0.000000428 -0.000001602 -0.000000928 20 6 -0.000000188 -0.000000555 -0.000000421 21 6 -0.000000145 -0.000000759 -0.000000322 22 6 -0.000000196 -0.000001123 -0.000000532 23 6 -0.000000264 -0.000001322 -0.000000706 24 6 -0.000000402 -0.000001074 -0.000000673 25 6 -0.000000381 -0.000000672 -0.000000583 26 6 0.000000033 0.000000546 0.000000206 27 6 -0.000000082 0.000000441 0.000000077 28 6 -0.000000130 0.000000707 0.000000099 29 6 0.000000049 0.000000977 0.000000377 30 6 0.000000158 0.000001093 0.000000551 31 6 0.000000110 0.000000907 0.000000415 32 1 0.000000737 -0.000000922 0.000000318 33 1 0.000000708 0.000000294 0.000000659 34 1 -0.000000133 -0.000000103 -0.000000134 35 1 0.000000016 0.000000814 0.000000272 36 1 -0.000000070 0.000000033 -0.000000065 37 1 -0.000000002 -0.000000650 -0.000000217 38 1 -0.000000127 -0.000001269 -0.000000535 39 1 -0.000000529 -0.000001192 -0.000000880 40 1 -0.000000410 -0.000000559 -0.000000551 41 1 -0.000000200 0.000000202 -0.000000080 42 1 0.000000014 0.000001159 0.000000417 43 1 0.000000264 0.000001352 0.000000684 44 1 0.000000508 0.000000396 0.000000599 45 1 0.000000401 -0.000000014 0.000000312 46 1 -0.000000561 0.000000512 -0.000000305 47 1 -0.000000564 0.000000902 -0.000000177 48 1 -0.000000468 0.000000926 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 1.64D-11 DEPred=-1.23D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.11027433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 0.00000 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0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.489009D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081142 8.426678 4.478196 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121023 10.930787 5.943348 7 7 0 2.693677 12.620084 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212912 11.971175 10 6 0 3.042579 11.805243 5.581967 11 6 0 1.470623 12.207268 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365413 7.118363 3.455843 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183919 7.277334 8.050173 18 6 0 -0.864560 7.032009 7.769080 19 6 0 2.980341 4.693057 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115292 6.360959 10.059321 22 6 0 0.815499 5.787401 10.908882 23 6 0 2.015230 5.282805 10.387686 24 6 0 2.268804 5.360810 9.012040 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999155 11.859974 6.084397 33 1 0 0.817756 12.603235 3.506340 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069897 8.956928 37 1 0 -1.029184 6.767789 10.479553 38 1 0 0.623817 5.734979 11.975144 39 1 0 3.197292 4.970223 8.609490 40 1 0 1.519201 5.987897 7.105242 41 1 0 1.957972 8.676789 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571151 11.482241 0.371397 44 1 0 -0.941235 11.084639 4.838253 45 1 0 -0.252088 10.109414 6.148105 46 1 0 -0.484094 6.498937 3.637844 47 1 0 -2.259492 6.516009 3.635504 48 1 0 -1.365082 7.426622 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880614 5.595564 2.843474 0.000000 6 N 5.929239 5.180980 6.188530 3.081977 1.348521 7 N 7.626374 5.322566 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683793 13.138452 9.005810 10.160635 10 C 7.209982 5.840115 6.162434 4.059587 2.080916 11 C 6.591079 4.015310 5.244004 3.806202 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239154 7.971782 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695408 8.721527 10.825983 6.070222 7.045367 22 C 6.069392 9.946161 11.621583 6.956297 7.953971 23 C 6.759371 10.210736 11.200745 6.758589 7.995036 24 C 6.292598 9.301518 9.895112 5.600520 7.130578 25 C 4.977810 7.982465 8.958203 4.462489 6.107429 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996721 6.915252 6.805640 4.783535 3.123007 33 H 6.773495 3.408131 5.051729 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419284 8.733947 11.357566 6.574319 7.300254 38 H 6.766167 10.809411 12.671115 7.978634 8.805127 39 H 7.118210 9.740330 9.732064 5.787292 7.454989 40 H 4.921870 7.361142 7.946755 3.611221 5.605499 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147556 2.310565 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428826 0.000000 9 N 9.174301 11.262326 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949252 0.000000 11 C 2.201494 1.321381 5.661941 11.333820 2.085490 12 C 2.431347 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924707 3.169296 10.357390 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034778 2.305407 7.756078 7.342362 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241480 10.387347 6.482331 1.162447 9.101381 20 C 5.627285 7.864355 2.461130 5.389824 6.850475 21 C 6.544132 8.796202 3.730672 4.829841 7.723928 22 C 7.267416 9.518137 4.875012 3.508292 8.339684 23 C 7.187700 9.398157 5.085758 2.591224 8.166552 24 C 6.361081 8.529350 4.248287 3.509031 7.341311 25 C 5.528311 7.723602 2.867694 4.831147 6.642102 26 C 4.020022 4.364045 4.422004 11.336531 4.649148 27 C 4.392774 4.472591 5.178353 11.502845 4.771725 28 C 5.477265 5.047314 6.527624 12.816203 5.617907 29 C 6.168901 5.503012 7.202512 13.906873 6.291071 30 C 5.910149 5.410801 6.683837 13.779425 6.198069 31 C 4.904460 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354088 9.653314 1.081882 33 H 3.230262 2.148814 6.155128 12.277552 3.145609 34 H 3.250702 5.033355 1.907762 8.156676 4.390495 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924538 3.349373 7.712748 8.196456 37 H 6.916033 9.122429 4.071973 5.633673 8.120440 38 H 8.100654 10.332434 5.833657 3.490685 9.141729 39 H 6.617778 8.672904 4.888206 3.492413 7.477120 40 H 5.113155 7.202295 2.520603 5.645557 6.203432 41 H 4.183823 4.542642 4.921151 10.694479 4.576751 42 H 7.116283 6.228519 8.275873 14.908415 7.115924 43 H 6.706929 6.081070 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957471 2.985757 9.629469 6.661375 47 H 6.633650 7.914395 3.468601 10.539657 7.738002 48 H 6.077374 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668398 4.379652 4.264191 3.667535 4.343078 19 C 10.372452 8.959368 8.919458 8.913839 9.256541 20 C 7.384573 5.359477 5.276393 4.929843 5.474044 21 C 8.377956 6.405273 6.523198 6.142311 6.763311 22 C 9.257163 7.483812 7.588854 7.339880 7.878809 23 C 9.254682 7.671060 7.620574 7.537463 7.927702 24 C 8.365476 6.824778 6.588369 6.593487 6.867885 25 C 7.388015 5.626401 5.333139 5.231902 5.558180 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903608 34 H 4.393244 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668961 37 H 8.624006 6.561610 6.817067 6.309183 7.040487 38 H 10.097004 8.346863 8.551738 8.271209 8.857159 39 H 8.612315 7.280002 6.928636 7.069270 7.210607 40 H 6.834579 5.136159 4.614364 4.607186 4.787177 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766101 7.943253 7.057133 8.899262 7.152623 33 H 5.721522 7.617197 7.213855 11.286181 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377438 5.133835 5.001944 9.873144 6.122239 45 H 2.553699 3.920524 3.531729 8.119373 4.475503 46 H 2.763881 4.792071 4.182826 8.565718 5.078430 47 H 2.689415 4.480472 4.393011 9.429883 5.578909 48 H 3.434330 5.703753 5.399355 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070782 9.022837 7.913539 6.703399 27 C 8.694178 9.600962 9.353258 8.130381 7.046299 28 C 10.076946 10.983912 10.711870 9.467197 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446942 10.351618 9.121681 31 C 8.969770 10.100249 10.178810 9.135865 7.874093 32 H 7.935229 8.383762 8.106381 7.335145 6.827056 33 H 9.098250 10.062466 10.118081 9.212546 8.154965 34 H 5.102220 5.996368 5.841027 4.723038 3.529148 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658444 7.383501 6.400738 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054544 12.213349 12.313455 11.264009 10.001439 44 H 7.089068 8.246174 8.555593 7.777343 6.541462 45 H 5.419155 6.518017 6.812557 6.091491 4.901693 46 H 6.433539 7.420460 7.299724 6.144572 4.914770 47 H 6.773999 7.930225 8.086161 7.123699 5.812323 48 H 7.826132 8.928375 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421568 7.185120 7.198486 33 H 3.146050 3.667046 4.075627 4.067775 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335681 9.140625 10.510387 11.159357 10.518565 38 H 10.050187 10.625923 12.011070 12.843944 12.381482 39 H 8.135181 8.166955 9.449437 10.585147 10.568391 40 H 5.882133 6.108444 7.447380 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732836 5.438466 5.221469 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748182 8.540562 5.215073 5.204980 37 H 9.141741 8.398330 9.278433 5.632267 6.814799 38 H 11.035869 9.143816 10.905558 7.021000 8.938996 39 H 9.430087 7.381582 9.485104 5.010786 8.078681 40 H 7.114305 6.455509 7.563519 2.741024 5.624198 41 H 3.368866 5.263985 4.229901 3.170420 4.520192 42 H 3.389600 7.965427 4.834762 6.929700 6.060202 43 H 2.135722 7.988077 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242961 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870794 5.724474 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084131 7.318127 5.417744 42 H 11.087429 12.242497 13.915519 11.560474 9.477006 43 H 9.722765 11.166674 13.133767 11.533022 9.224032 44 H 6.024565 7.104027 9.055576 8.290700 6.096701 45 H 4.825731 5.525557 7.338752 6.660925 4.586991 46 H 5.803482 6.868653 8.445216 6.372349 4.036979 47 H 5.371167 6.958309 8.858503 7.543638 5.157180 48 H 6.700470 8.105881 9.917541 8.081715 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129568 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696748873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000101 0.000000521 0.000000093 2 9 0.000000279 0.000001003 0.000000596 3 9 -0.000000239 0.000000570 0.000000000 4 8 -0.000000134 0.000000041 -0.000000088 5 7 0.000000641 0.000000093 0.000000345 6 7 0.000000648 -0.000000607 0.000000340 7 7 0.000000604 -0.000000320 0.000000495 8 7 -0.000000247 0.000000004 -0.000000088 9 7 -0.000000439 -0.000001948 -0.000001042 10 6 0.000000715 -0.000000687 0.000000501 11 6 0.000000738 -0.000000000 0.000000532 12 6 0.000000345 0.000000114 0.000000416 13 6 0.000000085 0.000000312 0.000000137 14 6 -0.000000135 0.000000589 0.000000100 15 6 -0.000000433 0.000000711 -0.000000139 16 6 -0.000000012 0.000000327 -0.000000002 17 6 -0.000000016 0.000000068 -0.000000042 18 6 -0.000000120 -0.000000199 -0.000000189 19 6 -0.000000366 -0.000001682 -0.000000883 20 6 -0.000000231 -0.000000539 -0.000000326 21 6 -0.000000103 -0.000000739 -0.000000400 22 6 -0.000000179 -0.000001093 -0.000000545 23 6 -0.000000396 -0.000001231 -0.000000745 24 6 -0.000000437 -0.000001077 -0.000000777 25 6 -0.000000343 -0.000000754 -0.000000522 26 6 0.000000047 0.000000569 0.000000243 27 6 -0.000000106 0.000000469 0.000000075 28 6 -0.000000077 0.000000646 0.000000186 29 6 0.000000003 0.000001010 0.000000357 30 6 0.000000159 0.000001110 0.000000490 31 6 0.000000204 0.000000873 0.000000467 32 1 0.000000808 -0.000000907 0.000000355 33 1 0.000000776 0.000000220 0.000000768 34 1 -0.000000127 -0.000000095 -0.000000150 35 1 -0.000000015 0.000000783 0.000000280 36 1 -0.000000040 0.000000017 -0.000000013 37 1 -0.000000005 -0.000000606 -0.000000223 38 1 -0.000000105 -0.000001256 -0.000000535 39 1 -0.000000544 -0.000001215 -0.000000863 40 1 -0.000000444 -0.000000565 -0.000000562 41 1 -0.000000193 0.000000208 -0.000000105 42 1 0.000000017 0.000001157 0.000000412 43 1 0.000000258 0.000001352 0.000000692 44 1 0.000000513 0.000000388 0.000000545 45 1 0.000000395 0.000000014 0.000000360 46 1 -0.000000594 0.000000515 -0.000000316 47 1 -0.000000584 0.000000901 -0.000000171 48 1 -0.000000471 0.000000937 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000570 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 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.36D-11 DEPred=-9.49D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.82523107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.226174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362135 -0.037213 4 8 0 1.081146 8.426677 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121026 10.930790 5.943334 7 7 0 2.693652 12.620110 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212896 11.971176 10 6 0 3.042571 11.805259 5.581956 11 6 0 1.470600 12.207286 4.271783 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360990 10.059325 22 6 0 0.815512 5.787430 10.908887 23 6 0 2.015226 5.282796 10.387686 24 6 0 2.268785 5.360768 9.012036 25 6 0 1.328239 5.933687 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999152 11.859993 6.084377 33 1 0 0.817722 12.603256 3.506359 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733924 7.069903 8.956929 37 1 0 -1.029154 6.767851 10.479560 38 1 0 0.623842 5.735034 11.975152 39 1 0 3.197260 4.970153 8.609483 40 1 0 1.519173 5.987834 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482239 0.371398 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109409 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259482 6.516002 3.635500 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595560 2.843479 0.000000 6 N 5.929241 5.180974 6.188510 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005814 10.160650 10 C 7.209981 5.840105 6.162419 4.059592 2.080916 11 C 6.591067 4.015299 5.244016 3.806217 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971785 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825976 6.070213 7.045349 22 C 6.069393 9.946151 11.621577 6.956290 7.953958 23 C 6.759370 10.210737 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130613 25 C 4.977808 7.982475 8.958217 4.462505 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996725 6.915243 6.805618 4.783537 3.123007 33 H 6.773477 3.408119 5.051759 4.296240 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733925 11.357549 6.574301 7.300214 38 H 6.766169 10.809396 12.671103 7.978622 8.805101 39 H 7.118208 9.740348 9.732087 5.787315 7.455042 40 H 4.921866 7.361161 7.946779 3.611253 5.605558 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174322 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949284 0.000000 11 C 2.201495 1.321381 5.661948 11.333842 2.085491 12 C 2.431347 3.599747 3.369474 10.035818 3.469843 13 C 3.294093 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241500 10.387376 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544120 8.796186 3.730669 4.829841 7.723917 22 C 7.267409 9.518129 4.875009 3.508292 8.339680 23 C 7.187718 9.398182 5.085758 2.591224 8.166578 24 C 6.361124 8.529403 4.248289 3.509031 7.341366 25 C 5.528355 7.723653 2.867697 4.831147 6.642154 26 C 4.020011 4.364045 4.422004 11.336534 4.649140 27 C 4.392758 4.472596 5.178354 11.502849 4.771715 28 C 5.477247 5.047315 6.527625 12.816208 5.617893 29 C 6.168884 5.503006 7.202513 13.906877 6.291054 30 C 5.910135 5.410791 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653354 1.081882 33 H 3.230263 2.148814 6.155133 12.277571 3.145609 34 H 3.250705 5.033370 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896285 8.924532 3.349373 7.712745 8.196459 37 H 6.915999 9.122386 4.071967 5.633674 8.120404 38 H 8.100634 10.332410 5.833653 3.490685 9.141709 39 H 6.617841 8.672984 4.888210 3.492413 7.477200 40 H 5.113223 7.202374 2.520609 5.645557 6.203511 41 H 4.183808 4.542654 4.921153 10.694484 4.576745 42 H 7.116265 6.228512 8.275874 14.908419 7.115906 43 H 6.706916 6.081056 7.445289 14.692669 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539652 7.738004 48 H 6.077368 6.932106 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913838 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377936 6.405252 6.523186 6.142308 6.763314 22 C 9.257151 7.483796 7.588846 7.339877 7.878810 23 C 9.254698 7.671061 7.620575 7.537462 7.927699 24 C 8.365519 6.824796 6.588381 6.593489 6.867877 25 C 7.388055 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740514 5.871098 4.948550 5.668965 37 H 8.623962 6.561572 6.817046 6.309176 7.040492 38 H 10.096977 8.346837 8.551724 8.271205 8.857163 39 H 8.612380 7.280034 6.928656 7.069274 7.210596 40 H 6.834646 5.136198 4.614390 4.607191 4.787163 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057147 8.899299 7.152644 33 H 5.721520 7.617184 7.213852 11.286197 8.078244 34 H 2.424905 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866204 44 H 3.377431 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429879 5.578909 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913551 6.703412 27 C 8.694169 9.600955 9.353261 8.130394 7.046312 28 C 10.076937 10.983905 10.711873 9.467210 8.407680 29 C 10.839553 11.846169 11.700408 10.510427 9.369555 30 C 10.323207 11.429813 11.446944 10.351630 9.121693 31 C 8.969759 10.100241 10.178811 9.135876 7.874104 32 H 7.935223 8.383763 8.106414 7.335208 6.827114 33 H 9.098227 10.062451 10.118094 9.212584 8.155001 34 H 5.102211 5.996362 5.841029 4.723051 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037400 8.658448 7.383515 6.400753 42 H 11.916869 12.912448 12.737795 11.527249 10.408357 43 H 11.054533 12.213341 12.313456 11.264019 10.001450 44 H 7.089043 8.246154 8.555590 7.777357 6.541477 45 H 5.419131 6.517998 6.812556 6.091507 4.901711 46 H 6.433541 7.420461 7.299719 6.144561 4.914759 47 H 6.774008 7.930232 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602818 6.421548 7.185099 7.198469 33 H 3.146065 3.667072 4.075653 4.067792 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335661 9.140607 10.510369 11.159338 10.518544 38 H 10.050174 10.625910 12.011058 12.843931 12.381467 39 H 8.135201 8.166978 9.449459 10.585168 10.568411 40 H 5.882158 6.108470 7.447404 8.458374 8.302534 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968833 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748190 8.540545 5.215073 5.204980 37 H 9.141720 8.398298 9.278386 5.632250 6.814790 38 H 11.035854 9.143799 10.905527 7.020990 8.938992 39 H 9.430107 7.381672 9.485164 5.010806 8.078687 40 H 7.114326 6.455594 7.563580 2.741056 5.624205 41 H 3.368866 5.263973 4.229931 3.170420 4.520192 42 H 3.389600 7.965404 4.834778 6.929700 6.060201 43 H 2.135722 7.988058 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872558 2.512545 48 H 3.062972 7.870788 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318151 5.417772 42 H 11.087428 12.242479 13.915506 11.560495 9.477027 43 H 9.722762 11.166653 13.133753 11.533041 9.224052 44 H 6.024550 7.103985 9.055547 8.290727 6.096732 45 H 4.825723 5.525516 7.338723 6.660953 4.587028 46 H 5.803485 6.868659 8.445219 6.372334 4.036960 47 H 5.371174 6.958325 8.858514 7.543619 5.157155 48 H 6.700474 8.105884 9.917543 8.081705 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694227140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000018 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3050 2548. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1409 181. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000000472 0.000000195 2 9 0.000000320 0.000000993 0.000000598 3 9 -0.000000227 0.000000559 -0.000000002 4 8 -0.000000071 0.000000006 -0.000000059 5 7 0.000000536 -0.000000258 0.000000532 6 7 0.000000438 -0.000000330 0.000000250 7 7 0.000001019 -0.000000319 0.000000573 8 7 -0.000000123 -0.000000036 -0.000000144 9 7 -0.000000499 -0.000001919 -0.000001102 10 6 0.000000715 -0.000000624 0.000000379 11 6 0.000000650 -0.000000102 0.000000660 12 6 0.000000456 0.000000214 0.000000360 13 6 0.000000029 0.000000341 0.000000169 14 6 -0.000000108 0.000000543 0.000000075 15 6 -0.000000478 0.000000765 -0.000000124 16 6 -0.000000189 0.000000324 0.000000062 17 6 -0.000000085 0.000000062 -0.000000033 18 6 -0.000000147 -0.000000126 -0.000000228 19 6 -0.000000181 -0.000001758 -0.000000706 20 6 -0.000000206 -0.000000549 -0.000000410 21 6 -0.000000142 -0.000000754 -0.000000389 22 6 -0.000000347 -0.000001058 -0.000000487 23 6 -0.000000368 -0.000001255 -0.000000789 24 6 -0.000000390 -0.000001050 -0.000000856 25 6 -0.000000426 -0.000000654 -0.000000570 26 6 0.000000033 0.000000544 0.000000214 27 6 -0.000000093 0.000000444 0.000000086 28 6 -0.000000118 0.000000694 0.000000109 29 6 0.000000042 0.000000983 0.000000369 30 6 0.000000152 0.000001098 0.000000548 31 6 0.000000128 0.000000896 0.000000424 32 1 0.000000766 -0.000000908 0.000000327 33 1 0.000000726 0.000000285 0.000000668 34 1 -0.000000127 -0.000000106 -0.000000136 35 1 0.000000009 0.000000812 0.000000271 36 1 -0.000000073 0.000000032 -0.000000058 37 1 0.000000001 -0.000000666 -0.000000215 38 1 -0.000000115 -0.000001294 -0.000000511 39 1 -0.000000496 -0.000001194 -0.000000863 40 1 -0.000000401 -0.000000551 -0.000000533 41 1 -0.000000200 0.000000203 -0.000000085 42 1 0.000000014 0.000001159 0.000000414 43 1 0.000000264 0.000001353 0.000000685 44 1 0.000000506 0.000000396 0.000000593 45 1 0.000000399 -0.000000009 0.000000302 46 1 -0.000000567 0.000000515 -0.000000306 47 1 -0.000000570 0.000000900 -0.000000176 48 1 -0.000000469 0.000000928 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000570 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 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.73D-12 DEPred=-8.23D-12 R=-3.32D-01 Trust test=-3.32D-01 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.51422205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.119086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976217 6.694766 2 9 0 -1.996083 10.814599 2.800343 3 9 0 2.385668 9.362117 -0.037221 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112120 11.203151 5.091037 6 7 0 2.121022 10.930787 5.943353 7 7 0 2.693690 12.620072 4.554209 8 7 0 -0.489480 7.380939 6.490353 9 7 0 3.765185 4.212917 11.971176 10 6 0 3.042584 11.805237 5.581971 11 6 0 1.470636 12.207260 4.271769 12 6 0 -0.110443 10.433807 5.115694 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352723 8.342381 4.378589 15 6 0 -1.365417 7.118367 3.455846 16 6 0 -1.475690 7.893891 5.808075 17 6 0 -2.183920 7.277332 8.050173 18 6 0 -0.864561 7.032009 7.769081 19 6 0 2.980343 4.693061 11.260706 20 6 0 0.123023 6.437692 8.679483 21 6 0 -0.115302 6.360938 10.059319 22 6 0 0.815490 5.787381 10.908880 23 6 0 2.015232 5.282808 10.387686 24 6 0 2.268815 5.360834 9.012043 25 6 0 1.328265 5.933748 8.171157 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298763 9.721223 0.664966 29 6 0 0.334480 10.506829 0.054044 30 6 0 -0.784009 10.869552 0.796804 31 6 0 -0.896216 10.438669 2.108269 32 1 0 3.999158 11.859967 6.084404 33 1 0 0.817773 12.603224 3.506328 34 1 0 0.899802 7.981509 5.328988 35 1 0 -2.211593 8.976518 4.141975 36 1 0 -2.733930 7.069894 8.956928 37 1 0 -1.029204 6.767748 10.479549 38 1 0 0.623799 5.734941 11.975139 39 1 0 3.197311 4.970266 8.609495 40 1 0 1.519219 5.987936 7.105248 41 1 0 1.957968 8.676785 2.422368 42 1 0 0.457834 10.824854 -0.975042 43 1 0 -1.571153 11.482241 0.371396 44 1 0 -0.941231 11.084644 4.838251 45 1 0 -0.252088 10.109419 6.148104 46 1 0 -0.484099 6.498940 3.637845 47 1 0 -2.259497 6.516013 3.635508 48 1 0 -1.365088 7.426626 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440889 3.880616 5.595566 2.843472 0.000000 6 N 5.929240 5.180982 6.188540 3.081979 1.348521 7 N 7.626379 5.322570 5.638296 4.493400 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374072 9 N 9.342943 12.683793 13.138452 9.005810 10.160631 10 C 7.209984 5.840118 6.162441 4.059585 2.080916 11 C 6.591085 4.015313 5.243998 3.806194 1.344607 12 C 4.083924 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333108 9.520157 4.973996 5.918819 18 C 2.540692 6.346392 8.771074 4.069494 5.336441 19 C 8.183349 11.567878 12.239153 7.971782 9.161678 20 C 3.979761 7.629693 9.468513 4.746036 6.046887 21 C 4.695407 8.721535 10.825989 6.070230 7.045382 22 C 6.069392 9.946167 11.621588 6.956303 7.953983 23 C 6.759371 10.210737 11.200744 6.758589 7.995034 24 C 6.292599 9.301512 9.895105 5.600512 7.130560 25 C 4.977811 7.982459 8.958196 4.462480 6.107410 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032856 4.671301 29 C 7.834920 3.615025 2.350759 4.945469 5.144015 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601529 1.352774 4.066060 3.684372 3.676242 32 H 7.996722 6.915256 6.805651 4.783534 3.123007 33 H 6.773504 3.408134 5.051713 4.296210 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243671 10.599965 6.037770 6.842588 37 H 4.419283 8.733961 11.357577 6.574332 7.300283 38 H 6.766166 10.809422 12.671123 7.978644 8.805148 39 H 7.118211 9.740320 9.732051 5.787279 7.454960 40 H 4.921872 7.361130 7.946740 3.611201 5.605465 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112979 43 H 7.363316 2.554622 4.507585 5.765148 5.436254 44 H 4.147564 2.310565 6.148624 3.359227 2.072244 45 H 3.493732 3.840092 6.765682 2.719872 2.043209 46 H 4.204656 4.648916 5.471695 2.621516 5.175837 47 H 3.462395 4.386882 6.570144 3.939623 5.954463 48 H 4.608770 3.468553 4.877587 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428821 0.000000 9 N 9.174296 11.262316 7.627448 0.000000 10 C 1.320809 1.357195 5.733676 9.949242 0.000000 11 C 2.201494 1.321381 5.661938 11.333814 2.085491 12 C 2.431346 3.599747 3.369475 10.035816 3.469843 13 C 3.294099 4.408513 2.965740 10.002560 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169297 10.357392 6.776255 16 C 4.709286 6.425940 1.304314 8.888203 5.980347 17 C 6.026521 8.034782 2.305407 7.756079 7.342362 18 C 5.239032 7.363626 1.377528 6.858530 6.544687 19 C 8.241475 10.387338 6.482332 1.162447 9.101371 20 C 5.627282 7.864352 2.461130 5.389825 6.850470 21 C 6.544146 8.796217 3.730674 4.829842 7.723942 22 C 7.267427 9.518148 4.875013 3.508292 8.339694 23 C 7.187695 9.398149 5.085759 2.591224 8.166544 24 C 6.361059 8.529322 4.248286 3.509032 7.341283 25 C 5.528288 7.723576 2.867692 4.831147 6.642074 26 C 4.020028 4.364044 4.422004 11.336532 4.649152 27 C 4.392782 4.472588 5.178352 11.502845 4.771731 28 C 5.477274 5.047313 6.527624 12.816203 5.617914 29 C 6.168909 5.503014 7.202512 13.906873 6.291078 30 C 5.910155 5.410805 6.683837 13.779425 6.198076 31 C 4.904465 4.860923 5.358900 12.560477 5.426624 32 H 2.100158 2.150233 6.354082 9.653301 1.081882 33 H 3.230262 2.148814 6.155126 12.277546 3.145609 34 H 3.250702 5.033347 1.907762 8.156676 4.390490 35 H 5.082881 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924543 3.349373 7.712750 8.196457 37 H 6.916060 9.122461 4.071977 5.633673 8.120469 38 H 8.100674 10.332457 5.833659 3.490685 9.141751 39 H 6.617743 8.672861 4.888204 3.492414 7.477077 40 H 5.113115 7.202250 2.520600 5.645557 6.203386 41 H 4.183832 4.542637 4.921150 10.694479 4.576755 42 H 7.116292 6.228521 8.275873 14.908415 7.115932 43 H 6.706934 6.081075 7.445289 14.692667 6.967136 44 H 3.259190 3.956118 4.080558 10.965838 4.116206 45 H 2.519568 4.185868 2.760089 9.209527 3.748489 46 H 5.634119 6.957466 2.985759 9.629472 6.661374 47 H 6.633651 7.914393 3.468602 10.539659 7.738001 48 H 6.077378 6.932101 4.175960 11.318654 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206684 4.782657 4.811812 3.912256 4.669375 18 C 6.668399 4.379656 4.264192 3.667535 4.343077 19 C 10.372446 8.959369 8.919459 8.913839 9.256543 20 C 7.384572 5.359480 5.276394 4.929843 5.474044 21 C 8.377972 6.405288 6.523206 6.142314 6.763309 22 C 9.257175 7.483824 7.588861 7.339882 7.878807 23 C 9.254678 7.671062 7.620574 7.537464 7.927704 24 C 8.365454 6.824768 6.588363 6.593486 6.867889 25 C 7.387993 5.626390 5.333132 5.231900 5.558184 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722110 3.582389 2.532631 3.619745 3.661444 28 C 4.383942 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081692 4.350803 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420318 4.634645 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584150 4.860727 5.903603 34 H 4.393237 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740528 5.871103 4.948549 5.668958 37 H 8.624037 6.561635 6.817081 6.309188 7.040482 38 H 10.097026 8.346881 8.551749 8.271212 8.857156 39 H 8.612279 7.279984 6.928624 7.069267 7.210613 40 H 6.834540 5.136136 4.614348 4.607182 4.787185 41 H 4.015225 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129675 5.434664 6.172693 6.057644 43 H 4.999104 5.073584 4.697649 5.095491 5.347855 44 H 2.719976 1.091225 2.188402 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066940 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227379 0.000000 21 C 4.719500 3.025826 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451104 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541039 4.942166 3.762422 2.451261 2.423766 25 C 4.157942 3.762353 2.485222 3.716717 1.401771 26 C 3.860734 6.240694 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214327 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606900 11.480716 7.760639 32 H 6.766098 7.943252 7.057129 8.899250 7.152616 33 H 5.721523 7.617205 7.213858 11.286176 8.078241 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603761 2.939190 37 H 4.825994 2.737684 2.728292 4.581593 2.162592 38 H 6.863060 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407269 40 H 3.779524 4.033443 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916733 10.609860 43 H 6.514817 8.776124 8.661962 13.615659 9.866205 44 H 3.377441 5.133843 5.001949 9.873146 6.122243 45 H 2.553700 3.920530 3.531733 8.119375 4.475507 46 H 2.763882 4.792069 4.182825 8.565721 5.078431 47 H 2.689414 4.480467 4.393009 9.429885 5.578908 48 H 3.434330 5.703751 5.399355 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414856 2.789174 2.410114 1.385624 0.000000 26 C 8.030452 9.070789 9.022838 7.913533 6.703392 27 C 8.694184 9.600967 9.353258 8.130374 7.046291 28 C 10.076952 10.983917 10.711869 9.467190 8.407659 29 C 10.839569 11.846182 11.700406 10.510408 9.369536 30 C 10.323224 11.429827 11.446943 10.351612 9.121675 31 C 8.969778 10.100256 10.178811 9.135859 7.874086 32 H 7.935242 8.383771 8.106370 7.335114 6.827026 33 H 9.098267 10.062479 10.118077 9.212526 8.154945 34 H 5.102226 5.996374 5.841027 4.723032 3.529140 35 H 6.800783 8.069995 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245278 9.037411 8.658444 7.383493 6.400730 42 H 11.916885 12.912461 12.737792 11.527230 10.408338 43 H 11.054551 12.213356 12.313456 11.264003 10.001433 44 H 7.089084 8.246187 8.555595 7.777335 6.541453 45 H 5.419172 6.518030 6.812560 6.091482 4.901682 46 H 6.433536 7.420458 7.299726 6.144577 4.914776 47 H 6.773992 7.930220 8.086162 7.123705 5.812330 48 H 7.826130 8.928374 8.927835 7.816202 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619013 5.602840 6.421579 7.185130 7.198495 33 H 3.146041 3.667032 4.075613 4.067765 3.593445 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335694 9.140637 10.510399 11.159370 10.518578 38 H 10.050197 10.625932 12.011079 12.843953 12.381492 39 H 8.135169 8.166943 9.449425 10.585135 10.568380 40 H 5.882118 6.108429 7.447366 8.458338 8.302500 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651557 4.732833 5.438463 5.221467 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464861 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021862 4.968809 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850475 8.748181 8.540572 5.215074 5.204980 37 H 9.141755 8.398358 9.278465 5.632278 6.814804 38 H 11.035879 9.143837 10.905581 7.021009 8.939000 39 H 9.430076 7.381533 9.485071 5.010775 8.078678 40 H 7.114292 6.455460 7.563483 2.741005 5.624194 41 H 3.368866 5.263992 4.229886 3.170420 4.520191 42 H 3.389600 7.965438 4.834752 6.929700 6.060202 43 H 2.135722 7.988085 4.097727 6.552744 4.572317 44 H 2.805729 5.153782 2.678469 3.641383 2.557893 45 H 4.104092 4.597997 3.787169 2.554564 3.024512 46 H 4.246281 7.404449 6.242952 2.640674 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512546 48 H 3.062968 7.870796 5.724467 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305594 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763258 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802601 10.084140 7.318114 5.417727 42 H 11.087429 12.242510 13.915528 11.560462 9.476992 43 H 9.722767 11.166688 13.133778 11.533011 9.224020 44 H 6.024573 7.104054 9.055595 8.290684 6.096681 45 H 4.825737 5.525585 7.338771 6.660908 4.586967 46 H 5.803479 6.868648 8.445212 6.372357 4.036991 47 H 5.371162 6.958297 8.858494 7.543649 5.157194 48 H 6.700467 8.105878 9.917540 8.081720 5.697200 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393707 6.056786 4.762209 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822384 48 H 3.550468 5.129566 4.542698 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697030381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000031 -0.000008 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3104 758. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000516 0.000000083 2 9 0.000000258 0.000001011 0.000000600 3 9 -0.000000241 0.000000575 0.000000000 4 8 -0.000000135 0.000000028 -0.000000098 5 7 0.000000518 0.000000073 0.000000307 6 7 0.000000752 -0.000000647 0.000000359 7 7 0.000000595 -0.000000378 0.000000592 8 7 -0.000000299 0.000000045 -0.000000169 9 7 -0.000000440 -0.000001940 -0.000001043 10 6 0.000000733 -0.000000595 0.000000436 11 6 0.000000849 0.000000061 0.000000533 12 6 0.000000291 0.000000070 0.000000435 13 6 0.000000077 0.000000303 0.000000128 14 6 -0.000000146 0.000000628 0.000000123 15 6 -0.000000416 0.000000695 -0.000000138 16 6 0.000000106 0.000000306 -0.000000040 17 6 -0.000000069 0.000000072 -0.000000021 18 6 -0.000000147 -0.000000206 -0.000000148 19 6 -0.000000470 -0.000001635 -0.000000978 20 6 -0.000000217 -0.000000557 -0.000000269 21 6 -0.000000103 -0.000000736 -0.000000403 22 6 -0.000000063 -0.000001141 -0.000000576 23 6 -0.000000393 -0.000001232 -0.000000710 24 6 -0.000000442 -0.000001096 -0.000000684 25 6 -0.000000316 -0.000000776 -0.000000515 26 6 0.000000041 0.000000587 0.000000254 27 6 -0.000000102 0.000000476 0.000000061 28 6 -0.000000074 0.000000635 0.000000212 29 6 -0.000000007 0.000001018 0.000000357 30 6 0.000000173 0.000001109 0.000000459 31 6 0.000000231 0.000000860 0.000000484 32 1 0.000000767 -0.000000915 0.000000336 33 1 0.000000745 0.000000214 0.000000756 34 1 -0.000000120 -0.000000090 -0.000000152 35 1 -0.000000021 0.000000774 0.000000282 36 1 -0.000000014 0.000000016 -0.000000010 37 1 -0.000000003 -0.000000585 -0.000000223 38 1 -0.000000099 -0.000001242 -0.000000543 39 1 -0.000000558 -0.000001222 -0.000000861 40 1 -0.000000458 -0.000000567 -0.000000581 41 1 -0.000000184 0.000000208 -0.000000111 42 1 0.000000018 0.000001155 0.000000416 43 1 0.000000254 0.000001351 0.000000697 44 1 0.000000516 0.000000395 0.000000518 45 1 0.000000392 0.000000018 0.000000386 46 1 -0.000000601 0.000000512 -0.000000319 47 1 -0.000000589 0.000000904 -0.000000168 48 1 -0.000000471 0.000000942 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000571 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 0.000000048 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 3.68D-11 DEPred=-2.12D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.17585968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.480354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996082 10.814590 2.800342 3 9 0 2.385684 9.362137 -0.037212 4 8 0 1.081147 8.426676 4.478197 5 7 0 1.112108 11.203157 5.091036 6 7 0 2.121028 10.930790 5.943331 7 7 0 2.693649 12.620114 4.554215 8 7 0 -0.489477 7.380928 6.490349 9 7 0 3.765172 4.212894 11.971177 10 6 0 3.042571 11.805261 5.581953 11 6 0 1.470597 12.207289 4.271784 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055376 9.193665 4.183585 14 6 0 -1.352716 8.342371 4.378585 15 6 0 -1.365402 7.118356 3.455842 16 6 0 -1.475685 7.893882 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980333 4.693043 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360994 10.059326 22 6 0 0.815514 5.787433 10.908888 23 6 0 2.015225 5.282795 10.387687 24 6 0 2.268783 5.360763 9.012036 25 6 0 1.328237 5.933682 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506838 0.054049 30 6 0 -0.784003 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859995 6.084373 33 1 0 0.817716 12.603259 3.506362 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733923 7.069902 8.956929 37 1 0 -1.029151 6.767858 10.479560 38 1 0 0.623845 5.735041 11.975153 39 1 0 3.197256 4.970144 8.609482 40 1 0 1.519169 5.987826 7.105233 41 1 0 1.957981 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941241 11.084629 4.838259 45 1 0 -0.252084 10.109408 6.148108 46 1 0 -0.484084 6.498931 3.637846 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365069 7.426615 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880607 5.595559 2.843480 0.000000 6 N 5.929243 5.180973 6.188506 3.081973 1.348521 7 N 7.626366 5.322552 5.638303 4.493424 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374081 9 N 9.342941 12.683795 13.138459 9.005815 10.160652 10 C 7.209983 5.840104 6.162417 4.059593 2.080916 11 C 6.591066 4.015298 5.244018 3.806220 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239160 7.971786 9.161697 20 C 3.979761 7.629690 9.468516 4.746037 6.046893 21 C 4.695408 8.721514 10.825975 6.070212 7.045347 22 C 6.069393 9.946150 11.621577 6.956289 7.953957 23 C 6.759369 10.210737 11.200749 6.758592 7.995049 24 C 6.292596 9.301529 9.895127 5.600536 7.130617 25 C 4.977808 7.982476 8.958219 4.462507 6.107468 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996726 6.915241 6.805614 4.783538 3.123007 33 H 6.773475 3.408117 5.051764 4.296243 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733922 11.357547 6.574298 7.300210 38 H 6.766169 10.809394 12.671102 7.978621 8.805099 39 H 7.118207 9.740350 9.732090 5.787318 7.455049 40 H 4.921866 7.361164 7.946782 3.611256 5.605565 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147539 2.310566 6.148628 3.359227 2.072242 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648921 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608778 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428839 0.000000 9 N 9.174326 11.262363 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949290 0.000000 11 C 2.201495 1.321381 5.661949 11.333846 2.085490 12 C 2.431347 3.599747 3.369473 10.035819 3.469843 13 C 3.294092 4.408521 2.965741 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709294 6.425945 1.304314 8.888202 5.980355 17 C 6.026527 8.034775 2.305407 7.756076 7.342367 18 C 5.239044 7.363635 1.377528 6.858528 6.544702 19 C 8.241504 10.387381 6.482331 1.162447 9.101416 20 C 5.627299 7.864370 2.461130 5.389824 6.850494 21 C 6.544119 8.796185 3.730669 4.829842 7.723917 22 C 7.267410 9.518129 4.875009 3.508292 8.339681 23 C 7.187721 9.398186 5.085758 2.591224 8.166583 24 C 6.361130 8.529411 4.248290 3.509031 7.341374 25 C 5.528360 7.723660 2.867698 4.831147 6.642161 26 C 4.020009 4.364045 4.422004 11.336535 4.649139 27 C 4.392755 4.472597 5.178354 11.502850 4.771714 28 C 5.477244 5.047315 6.527626 12.816208 5.617891 29 C 6.168881 5.503005 7.202513 13.906878 6.291052 30 C 5.910133 5.410789 6.683837 13.779429 6.198052 31 C 4.904448 4.860911 5.358900 12.560480 5.426606 32 H 2.100159 2.150233 6.354104 9.653360 1.081882 33 H 3.230263 2.148814 6.155134 12.277574 3.145609 34 H 3.250705 5.033373 1.907764 8.156679 4.390506 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896287 8.924533 3.349372 7.712744 8.196461 37 H 6.915996 9.122382 4.071966 5.633675 8.120400 38 H 8.100633 10.332408 5.833653 3.490685 9.141708 39 H 6.617849 8.672995 4.888210 3.492413 7.477211 40 H 5.113231 7.202384 2.520610 5.645557 6.203522 41 H 4.183805 4.542656 4.921153 10.694485 4.576744 42 H 7.116262 6.228510 8.275874 14.908420 7.115903 43 H 6.706914 6.081053 7.445289 14.692670 6.967110 44 H 3.259193 3.956111 4.080550 10.965837 4.116205 45 H 2.519576 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957485 2.985754 9.629463 6.661380 47 H 6.633650 7.914400 3.468600 10.539652 7.738005 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519060 1.503228 2.479231 17 C 7.206671 4.782643 4.811807 3.912257 4.669381 18 C 6.668400 4.379647 4.264189 3.667534 4.343078 19 C 10.372475 8.959371 8.919461 8.913839 9.256537 20 C 7.384581 5.359474 5.276393 4.929842 5.474043 21 C 8.377934 6.405250 6.523185 6.142307 6.763315 22 C 9.257150 7.483794 7.588845 7.339877 7.878811 23 C 9.254701 7.671061 7.620575 7.537462 7.927699 24 C 8.365524 6.824798 6.588383 6.593490 6.867877 25 C 7.388061 5.626423 5.333154 5.231905 5.558171 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662048 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153952 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623957 6.561567 6.817043 6.309175 7.040493 38 H 10.096974 8.346834 8.551723 8.271204 8.857163 39 H 8.612388 7.280037 6.928659 7.069275 7.210595 40 H 6.834655 5.136202 4.614393 4.607192 4.787161 41 H 4.015252 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066960 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848205 8.740506 29 C 6.573663 8.983877 8.545985 12.899221 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480718 7.760637 32 H 6.766110 7.943264 7.057150 8.899306 7.152647 33 H 5.721520 7.617182 7.213852 11.286200 8.078245 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489616 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916738 10.609860 43 H 6.514816 8.776119 8.661958 13.615661 9.866204 44 H 3.377430 5.133820 5.001933 9.873143 6.122231 45 H 2.553699 3.920516 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480479 4.393013 9.429879 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022839 7.913553 6.703413 27 C 8.694168 9.600954 9.353261 8.130396 7.046314 28 C 10.076936 10.983904 10.711873 9.467212 8.407681 29 C 10.839552 11.846168 11.700409 10.510429 9.369557 30 C 10.323206 11.429812 11.446944 10.351631 9.121694 31 C 8.969758 10.100240 10.178811 9.135878 7.874106 32 H 7.935224 8.383765 8.106420 7.335217 6.827123 33 H 9.098225 10.062450 10.118096 9.212589 8.155006 34 H 5.102210 5.996361 5.841029 4.723052 3.529165 35 H 6.800776 8.069989 8.397526 7.540880 6.166314 36 H 2.928336 4.248926 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658449 7.383517 6.400755 42 H 11.916868 12.912447 12.737795 11.527250 10.408359 43 H 11.054531 12.213340 12.313457 11.264020 10.001451 44 H 7.089040 8.246151 8.555590 7.777359 6.541478 45 H 5.419128 6.517995 6.812555 6.091509 4.901713 46 H 6.433542 7.420461 7.299718 6.144560 4.914758 47 H 6.774009 7.930233 8.086158 7.123686 5.812309 48 H 7.826133 8.928375 8.927829 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602815 6.421545 7.185095 7.198465 33 H 3.146067 3.667076 4.075657 4.067795 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335658 9.140604 10.510367 11.159336 10.518542 38 H 10.050172 10.625909 12.011057 12.843929 12.381466 39 H 8.135204 8.166981 9.449462 10.585171 10.568413 40 H 5.882161 6.108473 7.447407 8.458377 8.302537 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651565 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187415 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968836 0.000000 35 H 2.829145 7.117637 4.768022 3.475604 0.000000 36 H 7.850470 8.748193 8.540543 5.215073 5.204980 37 H 9.141718 8.398295 9.278380 5.632249 6.814789 38 H 11.035853 9.143799 10.905524 7.020989 8.938991 39 H 9.430109 7.381684 9.485172 5.010808 8.078688 40 H 7.114329 6.455605 7.563588 2.741060 5.624206 41 H 3.368866 5.263971 4.229936 3.170420 4.520192 42 H 3.389600 7.965399 4.834781 6.929700 6.060201 43 H 2.135722 7.988055 4.097725 6.552745 4.572315 44 H 2.805732 5.153782 2.678454 3.641382 2.557889 45 H 4.104095 4.598002 3.787161 2.554562 3.024521 46 H 4.246288 7.404452 6.242980 2.640670 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062973 7.870787 5.724487 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472735 0.000000 41 H 8.203444 8.802572 10.084119 7.318155 5.417775 42 H 11.087428 12.242476 13.915504 11.560498 9.477030 43 H 9.722762 11.166651 13.133751 11.533043 9.224054 44 H 6.024549 7.103980 9.055543 8.290730 6.096736 45 H 4.825723 5.525511 7.338719 6.660956 4.587032 46 H 5.803485 6.868659 8.445220 6.372333 4.036958 47 H 5.371175 6.958327 8.858516 7.543618 5.157153 48 H 6.700475 8.105885 9.917544 8.081705 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562660 7.194098 6.082349 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904768 4.822387 48 H 3.550468 5.129571 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693533526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000034 0.000009 -0.000015 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 801. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 801. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000000455 0.000000227 2 9 0.000000331 0.000000985 0.000000602 3 9 -0.000000225 0.000000558 0.000000002 4 8 -0.000000036 -0.000000006 -0.000000060 5 7 0.000000488 -0.000000319 0.000000530 6 7 0.000000445 -0.000000342 0.000000330 7 7 0.000001053 -0.000000414 0.000000668 8 7 -0.000000021 -0.000000054 -0.000000188 9 7 -0.000000449 -0.000001954 -0.000001058 10 6 0.000000734 -0.000000509 0.000000245 11 6 0.000000669 -0.000000023 0.000000636 12 6 0.000000447 0.000000226 0.000000330 13 6 0.000000003 0.000000316 0.000000182 14 6 -0.000000091 0.000000517 0.000000079 15 6 -0.000000502 0.000000785 -0.000000120 16 6 -0.000000323 0.000000356 0.000000064 17 6 -0.000000128 0.000000082 -0.000000065 18 6 -0.000000188 -0.000000125 -0.000000166 19 6 -0.000000382 -0.000001621 -0.000000884 20 6 -0.000000187 -0.000000548 -0.000000450 21 6 -0.000000155 -0.000000758 -0.000000321 22 6 -0.000000269 -0.000001093 -0.000000509 23 6 -0.000000256 -0.000001329 -0.000000714 24 6 -0.000000390 -0.000001067 -0.000000734 25 6 -0.000000397 -0.000000655 -0.000000596 26 6 0.000000027 0.000000544 0.000000203 27 6 -0.000000073 0.000000434 0.000000078 28 6 -0.000000136 0.000000718 0.000000083 29 6 0.000000056 0.000000971 0.000000382 30 6 0.000000160 0.000001091 0.000000560 31 6 0.000000094 0.000000914 0.000000404 32 1 0.000000749 -0.000000929 0.000000334 33 1 0.000000710 0.000000293 0.000000664 34 1 -0.000000140 -0.000000105 -0.000000128 35 1 0.000000021 0.000000824 0.000000268 36 1 -0.000000079 0.000000037 -0.000000069 37 1 0.000000003 -0.000000659 -0.000000216 38 1 -0.000000127 -0.000001272 -0.000000531 39 1 -0.000000525 -0.000001194 -0.000000881 40 1 -0.000000404 -0.000000563 -0.000000541 41 1 -0.000000205 0.000000202 -0.000000076 42 1 0.000000013 0.000001160 0.000000417 43 1 0.000000265 0.000001352 0.000000684 44 1 0.000000508 0.000000397 0.000000609 45 1 0.000000406 -0.000000018 0.000000304 46 1 -0.000000554 0.000000513 -0.000000302 47 1 -0.000000560 0.000000901 -0.000000179 48 1 -0.000000467 0.000000925 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000039 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 8.64D-12 DEPred=-2.48D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.88077271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.305950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081142 8.426678 4.478196 5 7 0 1.112117 11.203152 5.091038 6 7 0 2.121023 10.930787 5.943349 7 7 0 2.693679 12.620082 4.554212 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765183 4.212913 11.971176 10 6 0 3.042580 11.805242 5.581967 11 6 0 1.470626 12.207267 4.271774 12 6 0 -0.110444 10.433805 5.115695 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378588 15 6 0 -1.365414 7.118364 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980341 4.693058 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115294 6.360954 10.059321 22 6 0 0.815497 5.787397 10.908882 23 6 0 2.015231 5.282805 10.387686 24 6 0 2.268806 5.360815 9.012041 25 6 0 1.328257 5.933730 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721226 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999156 11.859973 6.084397 33 1 0 0.817759 12.603233 3.506338 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069896 8.956928 37 1 0 -1.029188 6.767780 10.479552 38 1 0 0.623813 5.734971 11.975143 39 1 0 3.197296 4.970232 8.609491 40 1 0 1.519205 5.987905 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457837 10.824858 -0.975039 43 1 0 -1.571152 11.482241 0.371397 44 1 0 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6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971782 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695407 8.721529 10.825984 6.070224 7.045371 22 C 6.069392 9.946162 11.621584 6.956298 7.953974 23 C 6.759371 10.210736 11.200745 6.758589 7.995036 24 C 6.292598 9.301517 9.895110 5.600518 7.130575 25 C 4.977810 7.982463 8.958202 4.462487 6.107425 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621795 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996722 6.915253 6.805641 4.783534 3.123007 33 H 6.773497 3.408131 5.051726 4.296219 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733950 11.357568 6.574322 7.300260 38 H 6.766167 10.809413 12.671117 7.978636 8.805132 39 H 7.118210 9.740328 9.732061 5.787289 7.454983 40 H 4.921870 7.361139 7.946752 3.611217 5.605492 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363315 2.554622 4.507585 5.765148 5.436252 44 H 4.147558 2.310565 6.148625 3.359228 2.072243 45 H 3.493729 3.840093 6.765681 2.719872 2.043209 46 H 4.204658 4.648917 5.471698 2.621515 5.175838 47 H 3.462399 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174301 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201494 1.321381 5.661940 11.333820 2.085490 12 C 2.431347 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733890 6.924706 3.169297 10.357391 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034779 2.305407 7.756078 7.342363 18 C 5.239034 7.363628 1.377528 6.858529 6.544689 19 C 8.241480 10.387346 6.482332 1.162447 9.101380 20 C 5.627285 7.864355 2.461130 5.389824 6.850475 21 C 6.544135 8.796206 3.730672 4.829842 7.723932 22 C 7.267419 9.518140 4.875012 3.508292 8.339687 23 C 7.187699 9.398156 5.085758 2.591224 8.166551 24 C 6.361077 8.529344 4.248287 3.509031 7.341306 25 C 5.528307 7.723597 2.867694 4.831147 6.642096 26 C 4.020023 4.364044 4.422004 11.336532 4.649149 27 C 4.392775 4.472590 5.178353 11.502845 4.771726 28 C 5.477266 5.047313 6.527624 12.816203 5.617908 29 C 6.168902 5.503011 7.202512 13.906873 6.291071 30 C 5.910150 5.410801 6.683837 13.779425 6.198070 31 C 4.904461 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354087 9.653312 1.081882 33 H 3.230263 2.148814 6.155128 12.277551 3.145609 34 H 3.250702 5.033353 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896281 8.924539 3.349373 7.712749 8.196457 37 H 6.916039 9.122436 4.071974 5.633674 8.120447 38 H 8.100659 10.332440 5.833657 3.490685 9.141735 39 H 6.617771 8.672896 4.888206 3.492413 7.477111 40 H 5.113146 7.202286 2.520603 5.645557 6.203422 41 H 4.183825 4.542641 4.921151 10.694479 4.576752 42 H 7.116284 6.228519 8.275873 14.908415 7.115925 43 H 6.706929 6.081070 7.445289 14.692667 6.967130 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634118 6.957470 2.985757 9.629470 6.661375 47 H 6.633651 7.914395 3.468601 10.539658 7.738002 48 H 6.077375 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668398 4.379653 4.264191 3.667535 4.343078 19 C 10.372451 8.959369 8.919459 8.913839 9.256542 20 C 7.384573 5.359478 5.276394 4.929843 5.474044 21 C 8.377959 6.405276 6.523199 6.142312 6.763311 22 C 9.257166 7.483815 7.588856 7.339880 7.878809 23 C 9.254682 7.671061 7.620574 7.537463 7.927703 24 C 8.365472 6.824776 6.588368 6.593487 6.867886 25 C 7.388010 5.626399 5.333138 5.231901 5.558181 26 C 3.299396 2.514436 1.523585 2.534723 2.994945 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584155 4.860729 5.903607 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871101 4.948550 5.668960 37 H 8.624013 6.561615 6.817070 6.309184 7.040486 38 H 10.097009 8.346867 8.551741 8.271210 8.857159 39 H 8.612308 7.279998 6.928633 7.069269 7.210608 40 H 6.834571 5.136154 4.614361 4.607185 4.787179 41 H 4.015231 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057645 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766100 7.943254 7.057133 8.899260 7.152622 33 H 5.721523 7.617199 7.213856 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661961 13.615658 9.866205 44 H 3.377439 5.133837 5.001945 9.873144 6.122240 45 H 2.553699 3.920526 3.531730 8.119373 4.475504 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480471 4.393011 9.429884 5.578909 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022837 7.913538 6.703397 27 C 8.694179 9.600963 9.353258 8.130380 7.046297 28 C 10.076947 10.983913 10.711870 9.467196 8.407665 29 C 10.839564 11.846178 11.700406 10.510413 9.369542 30 C 10.323219 11.429822 11.446942 10.351617 9.121680 31 C 8.969772 10.100251 10.178810 9.135864 7.874091 32 H 7.935233 8.383765 8.106379 7.335139 6.827050 33 H 9.098254 10.062469 10.118081 9.212542 8.154961 34 H 5.102221 5.996369 5.841027 4.723037 3.529146 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658444 7.383499 6.400737 42 H 11.916879 12.912456 12.737792 11.527235 10.408344 43 H 11.054545 12.213351 12.313456 11.264007 10.001438 44 H 7.089071 8.246176 8.555593 7.777341 6.541460 45 H 5.419159 6.518020 6.812558 6.091489 4.901690 46 H 6.433538 7.420460 7.299724 6.144573 4.914772 47 H 6.773997 7.930224 8.086161 7.123700 5.812325 48 H 7.826131 8.928375 8.927834 7.816200 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185121 7.198487 33 H 3.146049 3.667043 4.075624 4.067772 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335684 9.140627 10.510390 11.159360 10.518568 38 H 10.050190 10.625925 12.011072 12.843946 12.381484 39 H 8.135178 8.166953 9.449434 10.585145 10.568388 40 H 5.882130 6.108441 7.447377 8.458349 8.302510 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438465 5.221468 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117635 4.768028 3.475603 0.000000 36 H 7.850474 8.748182 8.540564 5.215073 5.204980 37 H 9.141744 8.398337 9.278440 5.632269 6.814800 38 H 11.035871 9.143822 10.905563 7.021002 8.938997 39 H 9.430085 7.381572 9.485097 5.010784 8.078680 40 H 7.114302 6.455499 7.563512 2.741020 5.624197 41 H 3.368866 5.263986 4.229899 3.170420 4.520191 42 H 3.389600 7.965428 4.834760 6.929700 6.060202 43 H 2.135722 7.988078 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242959 2.640673 3.062152 47 H 4.424729 8.586367 6.822056 3.872560 2.512546 48 H 3.062969 7.870794 5.724472 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084133 7.318125 5.417740 42 H 11.087429 12.242500 13.915521 11.560471 9.477003 43 H 9.722766 11.166677 13.133770 11.533020 9.224029 44 H 6.024567 7.104032 9.055580 8.290697 6.096697 45 H 4.825732 5.525563 7.338756 6.660921 4.586986 46 H 5.803481 6.868652 8.445215 6.372351 4.036982 47 H 5.371166 6.958306 8.858501 7.543641 5.157183 48 H 6.700470 8.105881 9.917541 8.081716 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393709 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696634983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000023 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2681 48. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000527 0.000000082 2 9 0.000000280 0.000001003 0.000000592 3 9 -0.000000236 0.000000570 -0.000000003 4 8 -0.000000146 0.000000044 -0.000000083 5 7 0.000000681 0.000000113 0.000000357 6 7 0.000000620 -0.000000603 0.000000290 7 7 0.000000615 -0.000000272 0.000000466 8 7 -0.000000273 0.000000009 -0.000000078 9 7 -0.000000433 -0.000001952 -0.000001036 10 6 0.000000711 -0.000000729 0.000000550 11 6 0.000000690 -0.000000049 0.000000546 12 6 0.000000359 0.000000126 0.000000424 13 6 0.000000088 0.000000319 0.000000129 14 6 -0.000000137 0.000000594 0.000000095 15 6 -0.000000429 0.000000706 -0.000000141 16 6 0.000000017 0.000000319 -0.000000001 17 6 -0.000000008 0.000000064 -0.000000033 18 6 -0.000000106 -0.000000198 -0.000000209 19 6 -0.000000428 -0.000001646 -0.000000938 20 6 -0.000000235 -0.000000537 -0.000000326 21 6 -0.000000091 -0.000000742 -0.000000392 22 6 -0.000000119 -0.000001115 -0.000000564 23 6 -0.000000390 -0.000001234 -0.000000738 24 6 -0.000000450 -0.000001084 -0.000000719 25 6 -0.000000332 -0.000000766 -0.000000512 26 6 0.000000051 0.000000570 0.000000241 27 6 -0.000000119 0.000000474 0.000000085 28 6 -0.000000072 0.000000638 0.000000195 29 6 0.000000001 0.000001014 0.000000350 30 6 0.000000151 0.000001113 0.000000492 31 6 0.000000217 0.000000862 0.000000479 32 1 0.000000819 -0.000000900 0.000000355 33 1 0.000000783 0.000000221 0.000000772 34 1 -0.000000122 -0.000000094 -0.000000155 35 1 -0.000000018 0.000000779 0.000000282 36 1 -0.000000043 0.000000014 -0.000000004 37 1 -0.000000011 -0.000000600 -0.000000222 38 1 -0.000000107 -0.000001252 -0.000000542 39 1 -0.000000552 -0.000001214 -0.000000864 40 1 -0.000000447 -0.000000565 -0.000000565 41 1 -0.000000194 0.000000210 -0.000000109 42 1 0.000000017 0.000001158 0.000000410 43 1 0.000000257 0.000001353 0.000000691 44 1 0.000000515 0.000000383 0.000000544 45 1 0.000000393 0.000000015 0.000000355 46 1 -0.000000597 0.000000515 -0.000000317 47 1 -0.000000586 0.000000900 -0.000000170 48 1 -0.000000471 0.000000937 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000037 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -3.91D-11 DEPred=-1.31D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.57537126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 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0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.178318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694763 2 9 0 -1.996083 10.814590 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203157 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693651 12.620112 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765172 4.212896 11.971177 10 6 0 3.042571 11.805260 5.581955 11 6 0 1.470598 12.207287 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980333 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360993 10.059326 22 6 0 0.815513 5.787432 10.908888 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268784 5.360765 9.012036 25 6 0 1.328238 5.933684 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859994 6.084375 33 1 0 0.817719 12.603258 3.506360 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029152 6.767855 10.479560 38 1 0 0.623844 5.735038 11.975153 39 1 0 3.197258 4.970148 8.609483 40 1 0 1.519171 5.987830 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824865 -0.975035 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941241 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484084 6.498932 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365069 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180973 6.188509 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493423 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005814 10.160651 10 C 7.209982 5.840105 6.162418 4.059593 2.080916 11 C 6.591067 4.015299 5.244017 3.806218 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971786 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721514 10.825975 6.070212 7.045347 22 C 6.069393 9.946150 11.621577 6.956289 7.953957 23 C 6.759370 10.210737 11.200749 6.758591 7.995048 24 C 6.292596 9.301528 9.895127 5.600535 7.130615 25 C 4.977808 7.982475 8.958218 4.462506 6.107466 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915242 6.805616 4.783538 3.123007 33 H 6.773476 3.408119 5.051761 4.296242 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842578 37 H 4.419286 8.733923 11.357548 6.574299 7.300211 38 H 6.766169 10.809395 12.671103 7.978621 8.805100 39 H 7.118208 9.740349 9.732089 5.787317 7.455045 40 H 4.921866 7.361163 7.946781 3.611255 5.605562 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148628 3.359227 2.072242 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428838 0.000000 9 N 9.174324 11.262360 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949287 0.000000 11 C 2.201495 1.321381 5.661949 11.333844 2.085491 12 C 2.431347 3.599747 3.369473 10.035819 3.469843 13 C 3.294092 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980355 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363634 1.377528 6.858528 6.544700 19 C 8.241502 10.387378 6.482331 1.162447 9.101413 20 C 5.627298 7.864369 2.461130 5.389824 6.850492 21 C 6.544119 8.796185 3.730669 4.829842 7.723916 22 C 7.267409 9.518129 4.875009 3.508292 8.339679 23 C 7.187719 9.398183 5.085758 2.591224 8.166580 24 C 6.361127 8.529407 4.248290 3.509031 7.341370 25 C 5.528358 7.723656 2.867698 4.831147 6.642158 26 C 4.020010 4.364045 4.422004 11.336535 4.649140 27 C 4.392757 4.472596 5.178354 11.502850 4.771715 28 C 5.477245 5.047315 6.527625 12.816208 5.617892 29 C 6.168883 5.503005 7.202513 13.906878 6.291053 30 C 5.910134 5.410791 6.683837 13.779429 6.198053 31 C 4.904449 4.860912 5.358900 12.560479 5.426607 32 H 2.100159 2.150233 6.354103 9.653356 1.081882 33 H 3.230263 2.148814 6.155134 12.277572 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924532 3.349372 7.712744 8.196460 37 H 6.915997 9.122383 4.071967 5.633675 8.120401 38 H 8.100632 10.332408 5.833653 3.490685 9.141707 39 H 6.617845 8.672990 4.888210 3.492413 7.477205 40 H 5.113228 7.202379 2.520610 5.645557 6.203517 41 H 4.183806 4.542655 4.921153 10.694485 4.576744 42 H 7.116264 6.228511 8.275874 14.908420 7.115905 43 H 6.706915 6.081055 7.445289 14.692670 6.967112 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957484 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539652 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811807 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372473 8.959371 8.919461 8.913839 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377935 6.405251 6.523185 6.142307 6.763314 22 C 9.257150 7.483795 7.588845 7.339877 7.878810 23 C 9.254699 7.671061 7.620575 7.537462 7.927699 24 C 8.365521 6.824797 6.588382 6.593490 6.867877 25 C 7.388058 5.626422 5.333154 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393259 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623958 6.561569 6.817044 6.309175 7.040493 38 H 10.096975 8.346836 8.551723 8.271205 8.857163 39 H 8.612384 7.280036 6.928657 7.069275 7.210595 40 H 6.834651 5.136200 4.614392 4.607192 4.787162 41 H 4.015251 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766109 7.943262 7.057148 8.899302 7.152645 33 H 5.721520 7.617183 7.213852 11.286199 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377430 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920516 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913552 6.703413 27 C 8.694168 9.600954 9.353261 8.130395 7.046313 28 C 10.076936 10.983904 10.711873 9.467211 8.407681 29 C 10.839552 11.846169 11.700409 10.510428 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121694 31 C 8.969758 10.100240 10.178811 9.135877 7.874105 32 H 7.935222 8.383763 8.106416 7.335212 6.827118 33 H 9.098225 10.062450 10.118094 9.212586 8.155004 34 H 5.102211 5.996361 5.841029 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658449 7.383516 6.400754 42 H 11.916868 12.912447 12.737795 11.527250 10.408358 43 H 11.054532 12.213340 12.313457 11.264020 10.001450 44 H 7.089042 8.246152 8.555590 7.777358 6.541477 45 H 5.419129 6.517996 6.812555 6.091508 4.901712 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930232 8.086158 7.123686 5.812309 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602816 6.421547 7.185097 7.198467 33 H 3.146066 3.667074 4.075655 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843930 12.381467 39 H 8.135203 8.166980 9.449461 10.585170 10.568412 40 H 5.882159 6.108472 7.447406 8.458376 8.302536 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956699 5.402651 48 H 2.662884 3.187415 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748191 8.540544 5.215073 5.204980 37 H 9.141719 8.398295 9.278382 5.632249 6.814790 38 H 11.035853 9.143798 10.905525 7.020989 8.938991 39 H 9.430108 7.381678 9.485169 5.010807 8.078687 40 H 7.114328 6.455600 7.563585 2.741058 5.624205 41 H 3.368866 5.263972 4.229933 3.170420 4.520192 42 H 3.389600 7.965402 4.834780 6.929700 6.060201 43 H 2.135722 7.988057 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318153 5.417774 42 H 11.087428 12.242477 13.915505 11.560497 9.477029 43 H 9.722762 11.166652 13.133752 11.533042 9.224053 44 H 6.024550 7.103982 9.055544 8.290729 6.096735 45 H 4.825723 5.525513 7.338721 6.660955 4.587030 46 H 5.803485 6.868659 8.445220 6.372333 4.036959 47 H 5.371174 6.958326 8.858515 7.543618 5.157154 48 H 6.700474 8.105884 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693915309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000022 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1350 736. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 0.000000458 0.000000208 2 9 0.000000324 0.000000992 0.000000599 3 9 -0.000000227 0.000000558 -0.000000001 4 8 -0.000000063 0.000000002 -0.000000057 5 7 0.000000519 -0.000000306 0.000000562 6 7 0.000000423 -0.000000308 0.000000249 7 7 0.000001064 -0.000000337 0.000000602 8 7 -0.000000091 -0.000000018 -0.000000220 9 7 -0.000000406 -0.000001977 -0.000001019 10 6 0.000000714 -0.000000597 0.000000345 11 6 0.000000653 -0.000000096 0.000000661 12 6 0.000000466 0.000000221 0.000000354 13 6 0.000000019 0.000000339 0.000000176 14 6 -0.000000109 0.000000531 0.000000086 15 6 -0.000000483 0.000000773 -0.000000121 16 6 -0.000000228 0.000000333 0.000000065 17 6 -0.000000147 0.000000079 -0.000000034 18 6 -0.000000194 -0.000000113 -0.000000219 19 6 -0.000000666 -0.000001457 -0.000001144 20 6 -0.000000192 -0.000000551 -0.000000426 21 6 -0.000000128 -0.000000786 -0.000000240 22 6 -0.000000060 -0.000001188 -0.000000585 23 6 -0.000000185 -0.000001366 -0.000000632 24 6 -0.000000420 -0.000001081 -0.000000516 25 6 -0.000000305 -0.000000704 -0.000000582 26 6 0.000000032 0.000000541 0.000000214 27 6 -0.000000085 0.000000439 0.000000082 28 6 -0.000000124 0.000000702 0.000000098 29 6 0.000000046 0.000000979 0.000000373 30 6 0.000000154 0.000001096 0.000000553 31 6 0.000000115 0.000000905 0.000000414 32 1 0.000000755 -0.000000911 0.000000324 33 1 0.000000717 0.000000293 0.000000653 34 1 -0.000000127 -0.000000107 -0.000000134 35 1 0.000000016 0.000000813 0.000000271 36 1 -0.000000074 0.000000030 -0.000000056 37 1 -0.000000027 -0.000000656 -0.000000225 38 1 -0.000000151 -0.000001273 -0.000000573 39 1 -0.000000555 -0.000001157 -0.000000888 40 1 -0.000000413 -0.000000538 -0.000000562 41 1 -0.000000200 0.000000202 -0.000000082 42 1 0.000000014 0.000001159 0.000000416 43 1 0.000000266 0.000001352 0.000000684 44 1 0.000000504 0.000000397 0.000000598 45 1 0.000000399 -0.000000010 0.000000299 46 1 -0.000000565 0.000000515 -0.000000306 47 1 -0.000000566 0.000000900 -0.000000178 48 1 -0.000000469 0.000000927 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000056 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 3.64D-12 DEPred=-1.18D-11 R=-3.09D-01 Trust test=-3.09D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.35362324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00001 -0.00001 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00001 0.00001 -3.10827 D13 0.04395 0.00000 0.00000 0.00001 0.00001 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57521 -0.00000 0.00000 -0.00002 -0.00002 2.57518 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00003 -0.00003 1.53883 D18 -0.60675 -0.00000 0.00000 -0.00003 -0.00003 -0.60678 D19 -2.64700 -0.00000 0.00000 -0.00003 -0.00003 -2.64703 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 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0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.945211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976217 6.694767 2 9 0 -1.996083 10.814600 2.800342 3 9 0 2.385666 9.362114 -0.037221 4 8 0 1.081140 8.426679 4.478197 5 7 0 1.112121 11.203150 5.091037 6 7 0 2.121022 10.930787 5.943356 7 7 0 2.693694 12.620068 4.554209 8 7 0 -0.489480 7.380940 6.490354 9 7 0 3.765186 4.212919 11.971175 10 6 0 3.042585 11.805234 5.581972 11 6 0 1.470640 12.207257 4.271768 12 6 0 -0.110443 10.433808 5.115694 13 6 0 -0.055381 9.193671 4.183585 14 6 0 -1.352723 8.342383 4.378590 15 6 0 -1.365419 7.118368 3.455846 16 6 0 -1.475691 7.893892 5.808076 17 6 0 -2.183921 7.277332 8.050173 18 6 0 -0.864561 7.032010 7.769082 19 6 0 2.980344 4.693063 11.260706 20 6 0 0.123023 6.437693 8.679483 21 6 0 -0.115305 6.360930 10.059318 22 6 0 0.815487 5.787374 10.908879 23 6 0 2.015233 5.282809 10.387686 24 6 0 2.268819 5.360843 9.012045 25 6 0 1.328269 5.933757 8.171158 26 6 0 0.068224 9.646935 2.734245 27 6 0 1.184627 9.290380 1.977402 28 6 0 1.298761 9.721221 0.664965 29 6 0 0.334479 10.506828 0.054043 30 6 0 -0.784010 10.869552 0.796803 31 6 0 -0.896216 10.438669 2.108268 32 1 0 3.999159 11.859964 6.084406 33 1 0 0.817779 12.603220 3.506324 34 1 0 0.899801 7.981510 5.328989 35 1 0 -2.211593 8.976520 4.141976 36 1 0 -2.733931 7.069894 8.956928 37 1 0 -1.029210 6.767734 10.479548 38 1 0 0.623793 5.734928 11.975137 39 1 0 3.197318 4.970281 8.609497 40 1 0 1.519225 5.987950 7.105250 41 1 0 1.957967 8.676783 2.422368 42 1 0 0.457833 10.824852 -0.975042 43 1 0 -1.571153 11.482241 0.371395 44 1 0 -0.941230 11.084646 4.838250 45 1 0 -0.252089 10.109420 6.148104 46 1 0 -0.484101 6.498941 3.637845 47 1 0 -2.259499 6.516015 3.635509 48 1 0 -1.365091 7.426627 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880617 5.595567 2.843471 0.000000 6 N 5.929240 5.180983 6.188543 3.081980 1.348521 7 N 7.626380 5.322572 5.638295 4.493397 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374072 9 N 9.342943 12.683792 13.138450 9.005809 10.160629 10 C 7.209984 5.840120 6.162444 4.059584 2.080916 11 C 6.591088 4.015315 5.243996 3.806191 1.344607 12 C 4.083926 3.010232 5.825086 2.419678 1.444700 13 C 4.031225 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874929 2.437359 3.842790 15 C 3.712591 3.806515 5.595226 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333110 9.520157 4.973996 5.918820 18 C 2.540692 6.346393 8.771073 4.069494 5.336441 19 C 8.183348 11.567878 12.239152 7.971781 9.161676 20 C 3.979761 7.629694 9.468512 4.746036 6.046887 21 C 4.695407 8.721538 10.825991 6.070232 7.045388 22 C 6.069392 9.946170 11.621589 6.956305 7.953987 23 C 6.759371 10.210737 11.200743 6.758588 7.995032 24 C 6.292599 9.301511 9.895102 5.600509 7.130554 25 C 4.977811 7.982456 8.958193 4.462477 6.107403 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588038 4.075698 1.342902 4.032856 4.671302 29 C 7.834921 3.615025 2.350759 4.945468 5.144016 30 C 6.921819 2.342287 3.607605 4.795735 4.706065 31 C 5.601529 1.352774 4.066060 3.684373 3.676243 32 H 7.996721 6.915258 6.805655 4.783533 3.123007 33 H 6.773507 3.408136 5.051708 4.296207 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237386 35 H 2.843256 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243672 10.599965 6.037770 6.842590 37 H 4.419283 8.733967 11.357580 6.574336 7.300292 38 H 6.766166 10.809425 12.671126 7.978647 8.805155 39 H 7.118212 9.740316 9.732046 5.787274 7.454949 40 H 4.921873 7.361126 7.946735 3.611194 5.605452 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112980 43 H 7.363317 2.554622 4.507585 5.765148 5.436255 44 H 4.147567 2.310565 6.148624 3.359227 2.072244 45 H 3.493733 3.840091 6.765683 2.719873 2.043209 46 H 4.204656 4.648915 5.471694 2.621516 5.175836 47 H 3.462394 4.386881 6.570144 3.939623 5.954462 48 H 4.608769 3.468552 4.877587 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440196 6.428819 0.000000 9 N 9.174292 11.262311 7.627447 0.000000 10 C 1.320809 1.357195 5.733674 9.949237 0.000000 11 C 2.201494 1.321381 5.661936 11.333810 2.085490 12 C 2.431346 3.599747 3.369475 10.035815 3.469843 13 C 3.294100 4.408512 2.965740 10.002559 4.286391 14 C 4.606000 5.890919 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169298 10.357392 6.776255 16 C 4.709286 6.425939 1.304314 8.888203 5.980346 17 C 6.026520 8.034783 2.305407 7.756078 7.342362 18 C 5.239031 7.363626 1.377528 6.858529 6.544686 19 C 8.241471 10.387333 6.482332 1.162447 9.101366 20 C 5.627281 7.864350 2.461130 5.389824 6.850468 21 C 6.544150 8.796222 3.730675 4.829841 7.723946 22 C 7.267430 9.518152 4.875014 3.508291 8.339697 23 C 7.187692 9.398146 5.085759 2.591224 8.166540 24 C 6.361051 8.529312 4.248286 3.509031 7.341273 25 C 5.528280 7.723566 2.867692 4.831147 6.642064 26 C 4.020030 4.364044 4.422003 11.336530 4.649153 27 C 4.392785 4.472588 5.178352 11.502843 4.771732 28 C 5.477277 5.047313 6.527624 12.816201 5.617917 29 C 6.168912 5.503015 7.202512 13.906872 6.291081 30 C 5.910157 5.410807 6.683837 13.779424 6.198078 31 C 4.904467 4.860924 5.358900 12.560476 5.426626 32 H 2.100158 2.150233 6.354080 9.653294 1.081882 33 H 3.230262 2.148814 6.155125 12.277543 3.145609 34 H 3.250702 5.033345 1.907762 8.156675 4.390489 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896280 8.924544 3.349373 7.712750 8.196457 37 H 6.916070 9.122471 4.071978 5.633673 8.120479 38 H 8.100681 10.332464 5.833659 3.490684 9.141757 39 H 6.617730 8.672845 4.888203 3.492413 7.477061 40 H 5.113100 7.202234 2.520598 5.645556 6.203369 41 H 4.183835 4.542635 4.921150 10.694477 4.576756 42 H 7.116295 6.228523 8.275872 14.908413 7.115935 43 H 6.706936 6.081077 7.445289 14.692666 6.967138 44 H 3.259189 3.956118 4.080559 10.965838 4.116206 45 H 2.519567 4.185868 2.760089 9.209527 3.748489 46 H 5.634120 6.957464 2.985759 9.629472 6.661373 47 H 6.633651 7.914392 3.468602 10.539658 7.738001 48 H 6.077379 6.932100 4.175960 11.318654 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379085 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965547 2.519062 1.503228 2.479230 17 C 7.206686 4.782659 4.811813 3.912256 4.669374 18 C 6.668399 4.379657 4.264192 3.667535 4.343077 19 C 10.372443 8.959369 8.919458 8.913839 9.256543 20 C 7.384571 5.359481 5.276395 4.929843 5.474044 21 C 8.377977 6.405293 6.523208 6.142315 6.763308 22 C 9.257179 7.483828 7.588863 7.339883 7.878806 23 C 9.254675 7.671062 7.620574 7.537464 7.927704 24 C 8.365446 6.824764 6.588360 6.593485 6.867891 25 C 7.387985 5.626386 5.333129 5.231900 5.558185 26 C 3.299393 2.514436 1.523585 2.534722 2.994944 27 C 3.722108 3.582389 2.532631 3.619745 3.661444 28 C 4.383941 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081693 4.350803 5.121834 5.093484 30 C 4.352962 4.392765 3.848346 4.420318 4.634644 31 C 3.662054 3.108387 2.562023 3.123648 3.613933 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584148 4.860727 5.903601 34 H 4.393234 2.660799 1.921889 2.471306 3.063478 35 H 4.900342 2.736174 2.167519 1.093514 2.153953 36 H 8.125370 5.740530 5.871104 4.948549 5.668957 37 H 8.624048 6.561644 6.817086 6.309190 7.040481 38 H 10.097034 8.346888 8.551752 8.271213 8.857155 39 H 8.612266 7.279977 6.928620 7.069266 7.210615 40 H 6.834527 5.136127 4.614342 4.607181 4.787188 41 H 4.015222 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129675 5.434664 6.172693 6.057643 43 H 4.999106 5.073584 4.697649 5.095491 5.347854 44 H 2.719976 1.091225 2.188402 2.810805 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066938 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862709 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594633 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942167 3.762423 2.451260 2.423766 25 C 4.157942 3.762354 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282111 6.756337 27 C 4.868422 7.230355 6.545454 10.513784 7.360891 28 C 6.122769 8.523084 7.898119 11.848198 8.740504 29 C 6.573663 8.983879 8.545986 12.899215 9.539433 30 C 5.869056 8.214327 7.959013 12.720559 9.088494 31 C 4.527720 6.852625 6.606900 11.480715 7.760639 32 H 6.766097 7.943251 7.057127 8.899244 7.152613 33 H 5.721524 7.617208 7.213858 11.286173 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603761 2.939191 37 H 4.825996 2.737683 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407269 40 H 3.779524 4.033445 2.685735 4.591232 2.151710 41 H 4.885278 7.126422 6.265723 9.748410 6.894348 42 H 7.638045 10.050785 9.622582 13.916732 10.609859 43 H 6.514818 8.776125 8.661962 13.615658 9.866206 44 H 3.377443 5.133846 5.001951 9.873146 6.122245 45 H 2.553700 3.920532 3.531734 8.119375 4.475508 46 H 2.763882 4.792069 4.182825 8.565721 5.078431 47 H 2.689414 4.480466 4.393008 9.429885 5.578908 48 H 3.434330 5.703750 5.399355 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030454 9.070791 9.022837 7.913530 6.703389 27 C 8.694186 9.600969 9.353257 8.130371 7.046288 28 C 10.076954 10.983919 10.711869 9.467187 8.407656 29 C 10.839571 11.846184 11.700405 10.510405 9.369533 30 C 10.323227 11.429829 11.446942 10.351610 9.121672 31 C 8.969781 10.100258 10.178810 9.135857 7.874084 32 H 7.935245 8.383774 8.106365 7.335102 6.827014 33 H 9.098272 10.062484 10.118076 9.212518 8.154938 34 H 5.102228 5.996375 5.841027 4.723029 3.529137 35 H 6.800784 8.069996 8.397526 7.540874 6.166307 36 H 2.928326 4.248922 5.272125 5.286908 4.290654 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873767 39 H 3.874192 3.409973 2.157998 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142666 1.084233 41 H 8.245280 9.037412 8.658443 7.383490 6.400727 42 H 11.916887 12.912462 12.737791 11.527227 10.408336 43 H 11.054554 12.213358 12.313456 11.264001 10.001431 44 H 7.089090 8.246192 8.555596 7.777332 6.541450 45 H 5.419178 6.518035 6.812561 6.091479 4.901678 46 H 6.433535 7.420457 7.299726 6.144579 4.914778 47 H 6.773990 7.930218 8.086162 7.123708 5.812333 48 H 7.826130 8.928374 8.927835 7.816204 6.534741 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619015 5.602842 6.421582 7.185133 7.198498 33 H 3.146039 3.667028 4.075609 4.067762 3.593444 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210170 37 H 8.335699 9.140641 10.510403 11.159374 10.518583 38 H 10.050201 10.625935 12.011082 12.843956 12.381495 39 H 8.135164 8.166938 9.449420 10.585131 10.568375 40 H 5.882113 6.108423 7.447360 8.458333 8.302495 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928772 4.984972 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321358 3.651556 4.732832 5.438462 5.221466 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464863 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431292 5.021861 4.968807 0.000000 35 H 2.829146 7.117635 4.768030 3.475603 0.000000 36 H 7.850476 8.748180 8.540575 5.215074 5.204980 37 H 9.141760 8.398368 9.278476 5.632282 6.814806 38 H 11.035882 9.143843 10.905588 7.021011 8.939001 39 H 9.430072 7.381515 9.485059 5.010770 8.078676 40 H 7.114287 6.455443 7.563471 2.740998 5.624193 41 H 3.368866 5.263994 4.229881 3.170420 4.520191 42 H 3.389600 7.965442 4.834750 6.929700 6.060202 43 H 2.135722 7.988088 4.097728 6.552744 4.572317 44 H 2.805729 5.153782 2.678471 3.641383 2.557893 45 H 4.104092 4.597996 3.787170 2.554565 3.024511 46 H 4.246281 7.404448 6.242949 2.640675 3.062152 47 H 4.424728 8.586367 6.822052 3.872560 2.512546 48 H 3.062967 7.870797 5.724465 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305591 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301492 4.958979 4.305258 0.000000 40 H 4.763261 4.299823 4.957985 2.472732 0.000000 41 H 8.203443 8.802605 10.084142 7.318109 5.417721 42 H 11.087429 12.242514 13.915531 11.560457 9.476987 43 H 9.722768 11.166693 13.133781 11.533007 9.224015 44 H 6.024576 7.104063 9.055602 8.290678 6.096674 45 H 4.825739 5.525595 7.338778 6.660902 4.586959 46 H 5.803479 6.868646 8.445211 6.372360 4.036995 47 H 5.371160 6.958293 8.858491 7.543653 5.157200 48 H 6.700467 8.105878 9.917539 8.081722 5.697203 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490570 6.393706 6.056785 4.762209 4.403497 47 H 4.891590 6.870746 5.982613 4.904775 4.822384 48 H 3.550469 5.129565 4.542698 4.412415 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697639774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000038 -0.000010 0.000017 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 0.000000532 0.000000061 2 9 0.000000254 0.000001012 0.000000597 3 9 -0.000000240 0.000000577 -0.000000003 4 8 -0.000000144 0.000000030 -0.000000097 5 7 0.000000550 0.000000142 0.000000269 6 7 0.000000772 -0.000000682 0.000000364 7 7 0.000000531 -0.000000358 0.000000557 8 7 -0.000000323 0.000000035 -0.000000113 9 7 -0.000000468 -0.000001921 -0.000001067 10 6 0.000000738 -0.000000630 0.000000481 11 6 0.000000834 0.000000052 0.000000523 12 6 0.000000275 0.000000058 0.000000446 13 6 0.000000086 0.000000307 0.000000116 14 6 -0.000000146 0.000000642 0.000000123 15 6 -0.000000412 0.000000686 -0.000000141 16 6 0.000000132 0.000000300 -0.000000043 17 6 -0.000000019 0.000000062 -0.000000032 18 6 -0.000000111 -0.000000230 -0.000000128 19 6 -0.000000224 -0.000001790 -0.000000757 20 6 -0.000000240 -0.000000546 -0.000000269 21 6 -0.000000135 -0.000000707 -0.000000473 22 6 -0.000000233 -0.000001059 -0.000000530 23 6 -0.000000440 -0.000001203 -0.000000744 24 6 -0.000000439 -0.000001073 -0.000000893 25 6 -0.000000366 -0.000000757 -0.000000534 26 6 0.000000048 0.000000588 0.000000251 27 6 -0.000000111 0.000000481 0.000000064 28 6 -0.000000071 0.000000625 0.000000233 29 6 -0.000000012 0.000001023 0.000000350 30 6 0.000000171 0.000001112 0.000000453 31 6 0.000000244 0.000000854 0.000000496 32 1 0.000000779 -0.000000911 0.000000340 33 1 0.000000762 0.000000202 0.000000777 34 1 -0.000000121 -0.000000087 -0.000000156 35 1 -0.000000025 0.000000771 0.000000282 36 1 -0.000000007 0.000000016 -0.000000005 37 1 0.000000015 -0.000000586 -0.000000227 38 1 -0.000000092 -0.000001246 -0.000000506 39 1 -0.000000528 -0.000001241 -0.000000862 40 1 -0.000000462 -0.000000572 -0.000000563 41 1 -0.000000185 0.000000211 -0.000000116 42 1 0.000000018 0.000001156 0.000000414 43 1 0.000000252 0.000001353 0.000000697 44 1 0.000000520 0.000000392 0.000000512 45 1 0.000000392 0.000000021 0.000000393 46 1 -0.000000604 0.000000514 -0.000000320 47 1 -0.000000592 0.000000903 -0.000000167 48 1 -0.000000471 0.000000943 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000059 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -1.32D-11 DEPred=-2.95D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.49437405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151394D-03 Quartic linear search produced a step of -0.34813. 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 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 -0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 -0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 -0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R31 2.77562 -0.00000 -0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 -0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 -0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25713 -0.00000 -0.00000 0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 -0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 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 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.827387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976226 6.694768 2 9 0 -1.996084 10.814594 2.800340 3 9 0 2.385673 9.362124 -0.037218 4 8 0 1.081143 8.426679 4.478196 5 7 0 1.112115 11.203154 5.091037 6 7 0 2.121021 10.930791 5.943349 7 7 0 2.693677 12.620085 4.554211 8 7 0 -0.489478 7.380935 6.490352 9 7 0 3.765179 4.212903 11.971174 10 6 0 3.042577 11.805247 5.581968 11 6 0 1.470624 12.207268 4.271772 12 6 0 -0.110445 10.433805 5.115694 13 6 0 -0.055379 9.193669 4.183584 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365412 7.118362 3.455845 16 6 0 -1.475688 7.893890 5.808074 17 6 0 -2.183916 7.277342 8.050176 18 6 0 -0.864558 7.032012 7.769082 19 6 0 2.980339 4.693050 11.260705 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115295 6.360950 10.059321 22 6 0 0.815496 5.787391 10.908882 23 6 0 2.015229 5.282801 10.387686 24 6 0 2.268806 5.360814 9.012041 25 6 0 1.328258 5.933732 8.171155 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290384 1.977403 28 6 0 1.298767 9.721226 0.664967 29 6 0 0.334483 10.506831 0.054044 30 6 0 -0.784008 10.869551 0.796803 31 6 0 -0.896215 10.438666 2.108268 32 1 0 3.999153 11.859980 6.084398 33 1 0 0.817757 12.603232 3.506334 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141973 36 1 0 -2.733925 7.069910 8.956933 37 1 0 -1.029190 6.767775 10.479553 38 1 0 0.623810 5.734962 11.975142 39 1 0 3.197296 4.970232 8.609491 40 1 0 1.519207 5.987910 7.105245 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457837 10.824856 -0.975041 43 1 0 -1.571153 11.482237 0.371395 44 1 0 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6.333104 9.520158 4.973995 5.918811 18 C 2.540692 6.346391 8.771075 4.069494 5.336440 19 C 8.183348 11.567880 12.239156 7.971785 9.161687 20 C 3.979761 7.629693 9.468514 4.746038 6.046890 21 C 4.695407 8.721531 10.825987 6.070227 7.045376 22 C 6.069392 9.946165 11.621587 6.956301 7.953980 23 C 6.759371 10.210739 11.200747 6.758591 7.995041 24 C 6.292599 9.301518 9.895111 5.600520 7.130578 25 C 4.977810 7.982463 8.958202 4.462488 6.107426 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588036 4.075698 1.342902 4.032856 4.671299 29 C 7.834918 3.615025 2.350759 4.945468 5.144013 30 C 6.921815 2.342287 3.607605 4.795735 4.706062 31 C 5.601525 1.352775 4.066060 3.684372 3.676240 32 H 7.996715 6.915254 6.805644 4.783536 3.123007 33 H 6.773490 3.408131 5.051723 4.296217 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237390 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447841 7.243666 10.599966 6.037768 6.842578 37 H 4.419284 8.733953 11.357571 6.574325 7.300266 38 H 6.766167 10.809417 12.671119 7.978640 8.805139 39 H 7.118210 9.740328 9.732061 5.787290 7.454986 40 H 4.921870 7.361138 7.946751 3.611216 5.605491 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112977 43 H 7.363312 2.554622 4.507585 5.765148 5.436252 44 H 4.147551 2.310565 6.148624 3.359227 2.072243 45 H 3.493722 3.840093 6.765681 2.719872 2.043210 46 H 4.204662 4.648917 5.471699 2.621516 5.175838 47 H 3.462404 4.386882 6.570148 3.939622 5.954463 48 H 4.608775 3.468554 4.877590 3.357381 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428827 0.000000 9 N 9.174309 11.262334 7.627447 0.000000 10 C 1.320809 1.357195 5.733683 9.949261 0.000000 11 C 2.201495 1.321381 5.661942 11.333827 2.085491 12 C 2.431347 3.599747 3.369476 10.035820 3.469843 13 C 3.294098 4.408515 2.965742 10.002562 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733890 6.924707 3.169295 10.357388 6.776256 16 C 4.709287 6.425939 1.304314 8.888203 5.980347 17 C 6.026516 8.034773 2.305407 7.756078 7.342357 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241487 10.387354 6.482332 1.162447 9.101388 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544141 8.796211 3.730673 4.829841 7.723938 22 C 7.267426 9.518147 4.875012 3.508292 8.339694 23 C 7.187706 9.398163 5.085758 2.591224 8.166558 24 C 6.361081 8.529348 4.248286 3.509031 7.341310 25 C 5.528308 7.723599 2.867693 4.831147 6.642098 26 C 4.020024 4.364045 4.422005 11.336534 4.649150 27 C 4.392776 4.472591 5.178354 11.502847 4.771727 28 C 5.477268 5.047314 6.527625 12.816205 5.617910 29 C 6.168903 5.503012 7.202513 13.906876 6.291073 30 C 5.910150 5.410802 6.683838 13.779428 6.198071 31 C 4.904462 4.860920 5.358901 12.560479 5.426621 32 H 2.100158 2.150233 6.354089 9.653323 1.081882 33 H 3.230263 2.148814 6.155129 12.277558 3.145609 34 H 3.250704 5.033354 1.907764 8.156678 4.390495 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896273 8.924531 3.349373 7.712749 8.196449 37 H 6.916045 9.122442 4.071975 5.633673 8.120453 38 H 8.100667 10.332448 5.833658 3.490685 9.141743 39 H 6.617775 8.672899 4.888205 3.492413 7.477116 40 H 5.113145 7.202285 2.520601 5.645557 6.203421 41 H 4.183826 4.542641 4.921152 10.694482 4.576753 42 H 7.116285 6.228519 8.275874 14.908417 7.115926 43 H 6.706930 6.081071 7.445290 14.692670 6.967131 44 H 3.259190 3.956116 4.080558 10.965842 4.116205 45 H 2.519570 4.185868 2.760090 9.209531 3.748490 46 H 5.634119 6.957471 2.985756 9.629466 6.661376 47 H 6.633651 7.914395 3.468599 10.539652 7.738002 48 H 6.077376 6.932104 4.175958 11.318650 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787489 2.541779 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444833 2.965544 2.519061 1.503228 2.479230 17 C 7.206675 4.782648 4.811809 3.912256 4.669379 18 C 6.668398 4.379652 4.264191 3.667535 4.343077 19 C 10.372458 8.959373 8.919461 8.913839 9.256539 20 C 7.384575 5.359480 5.276395 4.929843 5.474043 21 C 8.377964 6.405280 6.523202 6.142313 6.763310 22 C 9.257172 7.483819 7.588859 7.339881 7.878807 23 C 9.254687 7.671065 7.620576 7.537463 7.927700 24 C 8.365475 6.824778 6.588369 6.593486 6.867884 25 C 7.388011 5.626399 5.333138 5.231901 5.558179 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582389 2.532631 3.619746 3.661447 28 C 4.383946 4.722565 3.806927 4.766821 4.654218 29 C 4.687380 5.081692 4.350803 5.121835 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856223 3.584154 4.860728 5.903607 34 H 4.393243 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125355 5.740518 5.871100 4.948550 5.668963 37 H 8.624019 6.561620 6.817074 6.309186 7.040485 38 H 10.097017 8.346873 8.551744 8.271211 8.857156 39 H 8.612310 7.280000 6.928634 7.069268 7.210605 40 H 6.834570 5.136152 4.614359 4.607184 4.787177 41 H 4.015231 3.823540 2.724450 3.859962 3.813352 42 H 5.519587 6.129675 5.434664 6.172694 6.057647 43 H 4.999102 5.073584 4.697649 5.095491 5.347857 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066945 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707280 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282114 6.756337 27 C 4.868423 7.230354 6.545454 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214324 7.959012 12.720562 9.088494 31 C 4.527720 6.852621 6.606899 11.480718 7.760639 32 H 6.766100 7.943248 7.057133 8.899270 7.152625 33 H 5.721521 7.617194 7.213855 11.286186 8.078243 34 H 2.424905 4.172535 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737686 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881584 4.632050 2.674479 3.407269 40 H 3.779524 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916735 10.609861 43 H 6.514817 8.776121 8.661961 13.615661 9.866205 44 H 3.377438 5.133832 5.001944 9.873149 6.122241 45 H 2.553698 3.920520 3.531729 8.119378 4.475506 46 H 2.763882 4.792074 4.182826 8.565716 5.078430 47 H 2.689415 4.480473 4.393010 9.429879 5.578907 48 H 3.434330 5.703754 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030449 9.070786 9.022839 7.913539 6.703398 27 C 8.694181 9.600965 9.353260 8.130381 7.046298 28 C 10.076949 10.983915 10.711872 9.467197 8.407666 29 C 10.839566 11.846180 11.700408 10.510414 9.369542 30 C 10.323221 11.429825 11.446944 10.351618 9.121680 31 C 8.969774 10.100254 10.178812 9.135865 7.874092 32 H 7.935239 8.383773 8.106387 7.335145 6.827053 33 H 9.098258 10.062475 10.118085 9.212544 8.154962 34 H 5.102224 5.996372 5.841029 4.723038 3.529147 35 H 6.800782 8.069994 8.397526 7.540875 6.166308 36 H 2.928328 4.248923 5.272123 5.286905 4.290650 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037409 8.658446 7.383500 6.400737 42 H 11.916882 12.912459 12.737794 11.527236 10.408344 43 H 11.054548 12.213353 12.313458 11.264008 10.001438 44 H 7.089075 8.246181 8.555597 7.777343 6.541460 45 H 5.419163 6.518025 6.812562 6.091492 4.901691 46 H 6.433537 7.420457 7.299722 6.144571 4.914770 47 H 6.773994 7.930220 8.086157 7.123697 5.812322 48 H 7.826130 8.928373 8.927832 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602835 6.421572 7.185123 7.198489 33 H 3.146047 3.667041 4.075622 4.067771 3.593447 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335687 9.140630 10.510393 11.159363 10.518571 38 H 10.050193 10.625928 12.011075 12.843949 12.381487 39 H 8.135179 8.166953 9.449435 10.585145 10.568389 40 H 5.882129 6.108440 7.447376 8.458348 8.302509 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732837 5.438467 5.221469 47 H 4.004154 4.723183 5.635488 5.956698 5.402650 48 H 2.662883 3.187416 3.923984 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021867 4.968815 0.000000 35 H 2.829146 7.117636 4.768027 3.475603 0.000000 36 H 7.850472 8.748174 8.540557 5.215073 5.204979 37 H 9.141748 8.398343 9.278446 5.632273 6.814802 38 H 11.035874 9.143831 10.905570 7.021005 8.938999 39 H 9.430085 7.381578 9.485099 5.010784 8.078680 40 H 7.114301 6.455499 7.563510 2.741019 5.624196 41 H 3.368866 5.263988 4.229897 3.170420 4.520192 42 H 3.389600 7.965430 4.834758 6.929699 6.060202 43 H 2.135722 7.988079 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554565 3.024514 46 H 4.246283 7.404451 6.242959 2.640672 3.062152 47 H 4.424730 8.586368 6.822056 3.872559 2.512546 48 H 3.062970 7.870796 5.724472 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305598 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763255 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802595 10.084136 7.318125 5.417740 42 H 11.087428 12.242503 13.915524 11.560472 9.477002 43 H 9.722764 11.166680 13.133773 11.533020 9.224028 44 H 6.024561 7.104038 9.055586 8.290698 6.096695 45 H 4.825725 5.525569 7.338762 6.660923 4.586984 46 H 5.803485 6.868651 8.445213 6.372348 4.036980 47 H 5.371170 6.958304 8.858497 7.543637 5.157181 48 H 6.700472 8.105880 9.917540 8.081714 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194098 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403497 47 H 4.891593 6.870749 5.982615 4.904772 4.822384 48 H 3.550470 5.129569 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696298803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000007 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3554. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1108 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000506 0.000000162 2 9 0.000000302 0.000001002 0.000000599 3 9 -0.000000228 0.000000560 -0.000000005 4 8 -0.000000117 0.000000017 -0.000000071 5 7 0.000000609 -0.000000185 0.000000484 6 7 0.000000489 -0.000000438 0.000000205 7 7 0.000000916 -0.000000286 0.000000544 8 7 -0.000000177 0.000000022 -0.000000107 9 7 -0.000000489 -0.000001919 -0.000001092 10 6 0.000000713 -0.000000659 0.000000439 11 6 0.000000620 -0.000000070 0.000000655 12 6 0.000000418 0.000000222 0.000000408 13 6 0.000000069 0.000000321 0.000000173 14 6 -0.000000135 0.000000570 0.000000073 15 6 -0.000000451 0.000000748 -0.000000131 16 6 -0.000000051 0.000000316 0.000000063 17 6 -0.000000083 0.000000023 -0.000000049 18 6 -0.000000126 -0.000000133 -0.000000248 19 6 -0.000000193 -0.000001770 -0.000000722 20 6 -0.000000222 -0.000000560 -0.000000364 21 6 -0.000000124 -0.000000699 -0.000000395 22 6 -0.000000303 -0.000001077 -0.000000497 23 6 -0.000000408 -0.000001228 -0.000000779 24 6 -0.000000399 -0.000001048 -0.000000865 25 6 -0.000000414 -0.000000738 -0.000000575 26 6 0.000000036 0.000000560 0.000000227 27 6 -0.000000101 0.000000459 0.000000084 28 6 -0.000000103 0.000000677 0.000000145 29 6 0.000000021 0.000000996 0.000000364 30 6 0.000000156 0.000001105 0.000000524 31 6 0.000000172 0.000000873 0.000000438 32 1 0.000000788 -0.000000905 0.000000336 33 1 0.000000740 0.000000262 0.000000692 34 1 -0.000000127 -0.000000106 -0.000000140 35 1 -0.000000010 0.000000787 0.000000266 36 1 -0.000000055 0.000000011 -0.000000046 37 1 0.000000009 -0.000000640 -0.000000221 38 1 -0.000000107 -0.000001282 -0.000000513 39 1 -0.000000506 -0.000001206 -0.000000858 40 1 -0.000000420 -0.000000548 -0.000000535 41 1 -0.000000197 0.000000203 -0.000000096 42 1 0.000000016 0.000001157 0.000000413 43 1 0.000000261 0.000001354 0.000000690 44 1 0.000000501 0.000000369 0.000000562 45 1 0.000000401 0.000000034 0.000000321 46 1 -0.000000577 0.000000512 -0.000000304 47 1 -0.000000578 0.000000901 -0.000000178 48 1 -0.000000466 0.000000933 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000570 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 0.000000029 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.68D-11 DEPred=-1.83D-11 R=-9.21D-01 Trust test=-9.21D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.68174336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23731 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 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0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.539296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976213 6.694764 2 9 0 -1.996082 10.814600 2.800344 3 9 0 2.385669 9.362120 -0.037220 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112119 11.203151 5.091037 6 7 0 2.121026 10.930785 5.943347 7 7 0 2.693684 12.620079 4.554209 8 7 0 -0.489479 7.380938 6.490353 9 7 0 3.765183 4.212917 11.971178 10 6 0 3.042584 11.805239 5.581965 11 6 0 1.470629 12.207264 4.271772 12 6 0 -0.110442 10.433805 5.115696 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352722 8.342380 4.378588 15 6 0 -1.365416 7.118366 3.455844 16 6 0 -1.475690 7.893889 5.808074 17 6 0 -2.183920 7.277329 8.050172 18 6 0 -0.864560 7.032008 7.769081 19 6 0 2.980341 4.693061 11.260708 20 6 0 0.123023 6.437691 8.679483 21 6 0 -0.115299 6.360946 10.059320 22 6 0 0.815493 5.787390 10.908882 23 6 0 2.015231 5.282807 10.387688 24 6 0 2.268810 5.360825 9.012044 25 6 0 1.328261 5.933739 8.171156 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184629 9.290382 1.977402 28 6 0 1.298764 9.721225 0.664967 29 6 0 0.334481 10.506832 0.054045 30 6 0 -0.784008 10.869554 0.796805 31 6 0 -0.896214 10.438670 2.108270 32 1 0 3.999160 11.859969 6.084394 33 1 0 0.817762 12.603231 3.506335 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976516 4.141975 36 1 0 -2.733931 7.069889 8.956926 37 1 0 -1.029197 6.767764 10.479551 38 1 0 0.623805 5.734958 11.975142 39 1 0 3.197304 4.970249 8.609495 40 1 0 1.519212 5.987920 7.105247 41 1 0 1.957969 8.676785 2.422368 42 1 0 0.457835 10.824857 -0.975040 43 1 0 -1.571152 11.482243 0.371398 44 1 0 -0.941232 11.084641 4.838254 45 1 0 -0.252085 10.109416 6.148105 46 1 0 -0.484098 6.498939 3.637844 47 1 0 -2.259495 6.516012 3.635506 48 1 0 -1.365086 7.426625 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440891 3.880614 5.595565 2.843473 0.000000 6 N 5.929245 5.180979 6.188532 3.081977 1.348521 7 N 7.626380 5.322565 5.638297 4.493405 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374073 9 N 9.342943 12.683793 13.138454 9.005811 10.160633 10 C 7.209988 5.840114 6.162435 4.059586 2.080916 11 C 6.591085 4.015309 5.244002 3.806199 1.344607 12 C 4.083925 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712592 3.806516 5.595227 2.956776 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261703 17 C 1.713113 6.333108 9.520158 4.973997 5.918821 18 C 2.540692 6.346392 8.771074 4.069494 5.336442 19 C 8.183348 11.567878 12.239155 7.971783 9.161680 20 C 3.979761 7.629692 9.468514 4.746037 6.046888 21 C 4.695407 8.721531 10.825987 6.070227 7.045377 22 C 6.069392 9.946164 11.621587 6.956301 7.953979 23 C 6.759371 10.210736 11.200746 6.758589 7.995035 24 C 6.292599 9.301515 9.895109 5.600516 7.130568 25 C 4.977810 7.982461 8.958200 4.462484 6.107418 26 C 5.260608 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921818 2.342287 3.607605 4.795735 4.706061 31 C 5.601528 1.352775 4.066060 3.684372 3.676239 32 H 7.996727 6.915252 6.805642 4.783534 3.123007 33 H 6.773501 3.408130 5.051724 4.296217 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237388 35 H 2.843255 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243671 10.599966 6.037770 6.842591 37 H 4.419284 8.733954 11.357572 6.574327 7.300272 38 H 6.766167 10.809417 12.671121 7.978641 8.805140 39 H 7.118211 9.740325 9.732058 5.787285 7.454972 40 H 4.921871 7.361136 7.946748 3.611210 5.605479 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112977 43 H 7.363316 2.554622 4.507585 5.765148 5.436251 44 H 4.147562 2.310565 6.148626 3.359227 2.072244 45 H 3.493735 3.840093 6.765682 2.719872 2.043209 46 H 4.204656 4.648917 5.471696 2.621515 5.175837 47 H 3.462394 4.386882 6.570144 3.939622 5.954463 48 H 4.608770 3.468554 4.877587 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440199 6.428824 0.000000 9 N 9.174299 11.262323 7.627447 0.000000 10 C 1.320809 1.357195 5.733679 9.949249 0.000000 11 C 2.201495 1.321381 5.661939 11.333818 2.085491 12 C 2.431346 3.599747 3.369473 10.035814 3.469843 13 C 3.294097 4.408514 2.965740 10.002560 4.286390 14 C 4.606000 5.890921 2.475703 10.044542 5.723479 15 C 5.733890 6.924705 3.169298 10.357393 6.776255 16 C 4.709289 6.425941 1.304314 8.888203 5.980349 17 C 6.026526 8.034784 2.305407 7.756078 7.342368 18 C 5.239036 7.363629 1.377528 6.858529 6.544692 19 C 8.241478 10.387344 6.482332 1.162447 9.101378 20 C 5.627286 7.864356 2.461130 5.389825 6.850476 21 C 6.544143 8.796213 3.730673 4.829842 7.723940 22 C 7.267425 9.518146 4.875012 3.508292 8.339693 23 C 7.187698 9.398155 5.085759 2.591224 8.166550 24 C 6.361069 8.529336 4.248287 3.509031 7.341297 25 C 5.528299 7.723589 2.867693 4.831147 6.642088 26 C 4.020023 4.364043 4.422003 11.336532 4.649148 27 C 4.392776 4.472589 5.178353 11.502846 4.771726 28 C 5.477267 5.047312 6.527624 12.816204 5.617908 29 C 6.168903 5.503010 7.202512 13.906874 6.291071 30 C 5.910149 5.410800 6.683837 13.779426 6.198069 31 C 4.904461 4.860919 5.358900 12.560477 5.426620 32 H 2.100159 2.150233 6.354086 9.653310 1.081882 33 H 3.230262 2.148814 6.155126 12.277549 3.145609 34 H 3.250702 5.033352 1.907762 8.156677 4.390493 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896287 8.924545 3.349373 7.712749 8.196464 37 H 6.916053 9.122450 4.071975 5.633674 8.120461 38 H 8.100669 10.332451 5.833658 3.490685 9.141746 39 H 6.617757 8.672881 4.888205 3.492413 7.477096 40 H 5.113131 7.202271 2.520602 5.645557 6.203406 41 H 4.183826 4.542641 4.921151 10.694481 4.576752 42 H 7.116285 6.228518 8.275873 14.908416 7.115925 43 H 6.706929 6.081069 7.445289 14.692667 6.967129 44 H 3.259190 3.956117 4.080555 10.965835 4.116206 45 H 2.519570 4.185868 2.760087 9.209524 3.748490 46 H 5.634117 6.957469 2.985759 9.629473 6.661374 47 H 6.633651 7.914394 3.468603 10.539660 7.738001 48 H 6.077375 6.932101 4.175960 11.318655 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206685 4.782657 4.811812 3.912256 4.669375 18 C 6.668400 4.379654 4.264192 3.667535 4.343077 19 C 10.372450 8.959368 8.919459 8.913840 9.256544 20 C 7.384574 5.359478 5.276394 4.929843 5.474045 21 C 8.377966 6.405281 6.523202 6.142313 6.763310 22 C 9.257171 7.483818 7.588858 7.339881 7.878809 23 C 9.254681 7.671060 7.620574 7.537464 7.927704 24 C 8.365465 6.824771 6.588366 6.593487 6.867889 25 C 7.388003 5.626394 5.333135 5.231901 5.558184 26 C 3.299395 2.514436 1.523585 2.534722 2.994945 27 C 3.722113 3.582389 2.532631 3.619745 3.661444 28 C 4.383945 4.722565 3.806927 4.766820 4.654216 29 C 4.687379 5.081693 4.350804 5.121834 5.093485 30 C 4.352959 4.392765 3.848346 4.420319 4.634645 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584153 4.860728 5.903606 34 H 4.393241 2.660799 1.921889 2.471306 3.063478 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740529 5.871103 4.948549 5.668957 37 H 8.624025 6.561624 6.817075 6.309185 7.040484 38 H 10.097018 8.346873 8.551744 8.271211 8.857158 39 H 8.612295 7.279990 6.928629 7.069269 7.210612 40 H 6.834558 5.136145 4.614355 4.607184 4.787183 41 H 4.015231 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129676 5.434664 6.172694 6.057644 43 H 4.999100 5.073584 4.697649 5.095491 5.347856 44 H 2.719974 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175423 46 H 6.066943 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573663 8.983879 8.545986 12.899218 9.539434 30 C 5.869056 8.214327 7.959012 12.720561 9.088494 31 C 4.527720 6.852624 6.606900 11.480716 7.760638 32 H 6.766101 7.943259 7.057135 8.899258 7.152623 33 H 5.721523 7.617203 7.213857 11.286179 8.078242 34 H 2.424905 4.172536 3.157306 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737686 2.728292 4.581594 2.162592 38 H 6.863059 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050785 9.622582 13.916734 10.609860 43 H 6.514817 8.776124 8.661961 13.615659 9.866205 44 H 3.377439 5.133841 5.001946 9.873143 6.122240 45 H 2.553701 3.920531 3.531732 8.119372 4.475504 46 H 2.763882 4.792069 4.182826 8.565722 5.078432 47 H 2.689414 4.480467 4.393010 9.429886 5.578909 48 H 3.434330 5.703751 5.399355 10.234002 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030449 9.070786 9.022838 7.913536 6.703395 27 C 8.694182 9.600966 9.353259 8.130378 7.046295 28 C 10.076950 10.983916 10.711871 9.467194 8.407663 29 C 10.839566 11.846180 11.700407 10.510412 9.369540 30 C 10.323221 11.429825 11.446943 10.351615 9.121678 31 C 8.969774 10.100253 10.178811 9.135862 7.874090 32 H 7.935242 8.383773 8.106378 7.335129 6.827041 33 H 9.098260 10.062474 10.118080 9.212535 8.154955 34 H 5.102224 5.996372 5.841028 4.723035 3.529144 35 H 6.800781 8.069994 8.397526 7.540875 6.166309 36 H 2.928329 4.248923 5.272123 5.286904 4.290650 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245276 9.037410 8.658446 7.383498 6.400735 42 H 11.916882 12.912459 12.737793 11.527234 10.408342 43 H 11.054548 12.213353 12.313456 11.264006 10.001436 44 H 7.089075 8.246179 8.555592 7.777336 6.541455 45 H 5.419164 6.518023 6.812557 6.091484 4.901685 46 H 6.433538 7.420460 7.299727 6.144577 4.914776 47 H 6.773995 7.930223 8.086163 7.123704 5.812329 48 H 7.826131 8.928375 8.927835 7.816203 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185121 7.198487 33 H 3.146046 3.667041 4.075622 4.067771 3.593446 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335688 9.140632 10.510394 11.159364 10.518572 38 H 10.050193 10.625929 12.011076 12.843950 12.381487 39 H 8.135175 8.166949 9.449431 10.585142 10.568385 40 H 5.882125 6.108436 7.447373 8.458345 8.302506 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438464 5.221468 47 H 4.004152 4.723180 5.635486 5.956696 5.402649 48 H 2.662882 3.187414 3.923981 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021864 4.968814 0.000000 35 H 2.829146 7.117636 4.768027 3.475603 0.000000 36 H 7.850475 8.748189 8.540569 5.215074 5.204980 37 H 9.141749 8.398353 9.278451 5.632274 6.814801 38 H 11.035874 9.143834 10.905571 7.021006 8.938998 39 H 9.430082 7.381555 9.485086 5.010780 8.078680 40 H 7.114298 6.455482 7.563500 2.741014 5.624197 41 H 3.368866 5.263986 4.229897 3.170420 4.520191 42 H 3.389600 7.965428 4.834758 6.929700 6.060202 43 H 2.135722 7.988077 4.097726 6.552744 4.572316 44 H 2.805730 5.153782 2.678466 3.641382 2.557892 45 H 4.104093 4.597998 3.787167 2.554563 3.024514 46 H 4.246282 7.404448 6.242957 2.640674 3.062152 47 H 4.424729 8.586367 6.822055 3.872560 2.512546 48 H 3.062969 7.870794 5.724470 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305598 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301487 4.958979 4.305259 0.000000 40 H 4.763255 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802597 10.084138 7.318121 5.417735 42 H 11.087429 12.242504 13.915525 11.560469 9.476999 43 H 9.722767 11.166681 13.133773 11.533017 9.224026 44 H 6.024571 7.104040 9.055585 8.290689 6.096688 45 H 4.825738 5.525573 7.338762 6.660913 4.586975 46 H 5.803479 6.868650 8.445215 6.372356 4.036988 47 H 5.371162 6.958302 8.858498 7.543647 5.157190 48 H 6.700467 8.105879 9.917541 8.081720 5.697199 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393708 6.056788 4.762208 4.403497 47 H 4.891590 6.870747 5.982614 4.904773 4.822385 48 H 3.550468 5.129566 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696291193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3048 2475. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.92D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000497 0.000000140 2 9 0.000000277 0.000001000 0.000000604 3 9 -0.000000234 0.000000573 -0.000000001 4 8 -0.000000096 -0.000000006 -0.000000077 5 7 0.000000496 -0.000000105 0.000000392 6 7 0.000000633 -0.000000514 0.000000327 7 7 0.000000809 -0.000000411 0.000000671 8 7 -0.000000252 0.000000034 -0.000000236 9 7 -0.000000463 -0.000001935 -0.000001066 10 6 0.000000741 -0.000000533 0.000000342 11 6 0.000000776 0.000000041 0.000000581 12 6 0.000000355 0.000000110 0.000000413 13 6 0.000000019 0.000000319 0.000000131 14 6 -0.000000121 0.000000627 0.000000117 15 6 -0.000000440 0.000000713 -0.000000125 16 6 0.000000023 0.000000269 -0.000000014 17 6 -0.000000112 0.000000072 -0.000000006 18 6 -0.000000173 -0.000000170 -0.000000149 19 6 -0.000000439 -0.000001631 -0.000000943 20 6 -0.000000196 -0.000000561 -0.000000315 21 6 -0.000000114 -0.000000746 -0.000000369 22 6 -0.000000121 -0.000001127 -0.000000572 23 6 -0.000000340 -0.000001269 -0.000000714 24 6 -0.000000434 -0.000001090 -0.000000673 25 6 -0.000000345 -0.000000733 -0.000000541 26 6 0.000000039 0.000000577 0.000000242 27 6 -0.000000098 0.000000464 0.000000072 28 6 -0.000000096 0.000000657 0.000000175 29 6 0.000000015 0.000001006 0.000000360 30 6 0.000000168 0.000001100 0.000000487 31 6 0.000000196 0.000000872 0.000000471 32 1 0.000000743 -0.000000918 0.000000329 33 1 0.000000717 0.000000253 0.000000702 34 1 -0.000000118 -0.000000086 -0.000000151 35 1 -0.000000011 0.000000789 0.000000277 36 1 -0.000000032 0.000000030 -0.000000028 37 1 -0.000000003 -0.000000605 -0.000000218 38 1 -0.000000109 -0.000001252 -0.000000537 39 1 -0.000000545 -0.000001216 -0.000000872 40 1 -0.000000438 -0.000000567 -0.000000574 41 1 -0.000000185 0.000000209 -0.000000101 42 1 0.000000016 0.000001157 0.000000417 43 1 0.000000256 0.000001351 0.000000692 44 1 0.000000524 0.000000404 0.000000532 45 1 0.000000386 -0.000000006 0.000000362 46 1 -0.000000592 0.000000514 -0.000000316 47 1 -0.000000581 0.000000905 -0.000000171 48 1 -0.000000469 0.000000937 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000029 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.41D-11 DEPred=-1.54D-12 R=-9.16D+00 Trust test=-9.16D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.67895284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56238 0.00000 0.00000 0.00001 0.00001 -1.56238 D15 2.57519 0.00000 0.00000 0.00001 0.00001 2.57520 D16 0.53494 0.00000 0.00000 0.00001 0.00001 0.53495 D17 1.53884 0.00000 0.00000 0.00001 0.00001 1.53885 D18 -0.60677 0.00000 0.00000 0.00001 0.00001 -0.60676 D19 -2.64702 0.00000 0.00000 0.00001 0.00001 -2.64701 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 -0.00000 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000019 0.000004 NO Predicted change in Energy=-6.570898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976219 6.694765 2 9 0 -1.996083 10.814592 2.800341 3 9 0 2.385679 9.362130 -0.037215 4 8 0 1.081145 8.426678 4.478197 5 7 0 1.112112 11.203156 5.091036 6 7 0 2.121025 10.930790 5.943338 7 7 0 2.693662 12.620101 4.554214 8 7 0 -0.489477 7.380932 6.490351 9 7 0 3.765176 4.212899 11.971175 10 6 0 3.042574 11.805254 5.581959 11 6 0 1.470610 12.207280 4.271779 12 6 0 -0.110445 10.433803 5.115696 13 6 0 -0.055378 9.193667 4.183585 14 6 0 -1.352718 8.342375 4.378586 15 6 0 -1.365407 7.118360 3.455843 16 6 0 -1.475687 7.893886 5.808072 17 6 0 -2.183916 7.277337 8.050174 18 6 0 -0.864558 7.032009 7.769081 19 6 0 2.980336 4.693047 11.260706 20 6 0 0.123025 6.437690 8.679483 21 6 0 -0.115284 6.360974 10.059324 22 6 0 0.815506 5.787414 10.908885 23 6 0 2.015227 5.282798 10.387686 24 6 0 2.268794 5.360787 9.012038 25 6 0 1.328247 5.933705 8.171151 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184635 9.290387 1.977405 28 6 0 1.298771 9.721230 0.664970 29 6 0 0.334487 10.506834 0.054047 30 6 0 -0.784006 10.869552 0.796805 31 6 0 -0.896213 10.438666 2.108269 32 1 0 3.999153 11.859987 6.084384 33 1 0 0.817735 12.603248 3.506350 34 1 0 0.899806 7.981506 5.328988 35 1 0 -2.211590 8.976509 4.141971 36 1 0 -2.733925 7.069902 8.956930 37 1 0 -1.029168 6.767820 10.479557 38 1 0 0.623829 5.735005 11.975148 39 1 0 3.197275 4.970185 8.609486 40 1 0 1.519186 5.987865 7.105238 41 1 0 1.957977 8.676792 2.422372 42 1 0 0.457842 10.824860 -0.975038 43 1 0 -1.571151 11.482238 0.371397 44 1 0 -0.941238 11.084635 4.838254 45 1 0 -0.252087 10.109413 6.148106 46 1 0 -0.484089 6.498934 3.637846 47 1 0 -2.259487 6.516005 3.635503 48 1 0 -1.365075 7.426619 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440881 3.880611 5.595561 2.843477 0.000000 6 N 5.929240 5.180976 6.188517 3.081975 1.348521 7 N 7.626369 5.322560 5.638301 4.493416 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342942 12.683795 13.138456 9.005814 10.160647 10 C 7.209982 5.840110 6.162425 4.059591 2.080916 11 C 6.591072 4.015304 5.244011 3.806211 1.344607 12 C 4.083914 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712598 3.806516 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333103 9.520158 4.973995 5.918813 18 C 2.540691 6.346389 8.771075 4.069493 5.336442 19 C 8.183347 11.567880 12.239157 7.971785 9.161692 20 C 3.979761 7.629692 9.468514 4.746037 6.046892 21 C 4.695408 8.721522 10.825980 6.070218 7.045360 22 C 6.069392 9.946157 11.621581 6.956294 7.953967 23 C 6.759370 10.210738 11.200747 6.758591 7.995045 24 C 6.292597 9.301524 9.895119 5.600528 7.130599 25 C 4.977809 7.982470 8.958210 4.462498 6.107449 26 C 5.260605 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834919 3.615025 2.350759 4.945468 5.144009 30 C 6.921815 2.342287 3.607605 4.795734 4.706057 31 C 5.601524 1.352775 4.066060 3.684372 3.676236 32 H 7.996723 6.915247 6.805627 4.783537 3.123007 33 H 6.773485 3.408125 5.051747 4.296232 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447842 7.243666 10.599966 6.037768 6.842581 37 H 4.419285 8.733936 11.357558 6.574310 7.300235 38 H 6.766168 10.809405 12.671109 7.978629 8.805117 39 H 7.118209 9.740340 9.732076 5.787305 7.455019 40 H 4.921868 7.361152 7.946767 3.611237 5.605531 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112973 43 H 7.363312 2.554621 4.507585 5.765148 5.436247 44 H 4.147547 2.310566 6.148626 3.359227 2.072243 45 H 3.493724 3.840095 6.765680 2.719871 2.043210 46 H 4.204661 4.648919 5.471703 2.621515 5.175840 47 H 3.462404 4.386881 6.570148 3.939622 5.954463 48 H 4.608775 3.468556 4.877590 3.357379 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428833 0.000000 9 N 9.174317 11.262349 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949276 0.000000 11 C 2.201495 1.321381 5.661946 11.333837 2.085490 12 C 2.431347 3.599747 3.369474 10.035819 3.469843 13 C 3.294094 4.408518 2.965741 10.002562 4.286391 14 C 4.606000 5.890923 2.475703 10.044542 5.723481 15 C 5.733887 6.924711 3.169295 10.357387 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026524 8.034777 2.305407 7.756077 7.342364 18 C 5.239039 7.363632 1.377528 6.858529 6.544696 19 C 8.241495 10.387368 6.482332 1.162447 9.101402 20 C 5.627294 7.864364 2.461131 5.389824 6.850486 21 C 6.544129 8.796197 3.730671 4.829842 7.723926 22 C 7.267417 9.518137 4.875011 3.508292 8.339686 23 C 7.187714 9.398175 5.085758 2.591224 8.166571 24 C 6.361107 8.529382 4.248288 3.509031 7.341344 25 C 5.528336 7.723632 2.867696 4.831147 6.642132 26 C 4.020015 4.364045 4.422004 11.336534 4.649144 27 C 4.392764 4.472594 5.178354 11.502848 4.771719 28 C 5.477254 5.047315 6.527625 12.816206 5.617899 29 C 6.168891 5.503009 7.202513 13.906876 6.291061 30 C 5.910141 5.410796 6.683837 13.779428 6.198061 31 C 4.904454 4.860916 5.358900 12.560479 5.426613 32 H 2.100158 2.150233 6.354097 9.653342 1.081882 33 H 3.230263 2.148814 6.155132 12.277566 3.145609 34 H 3.250704 5.033364 1.907763 8.156678 4.390501 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896283 8.924535 3.349373 7.712746 8.196458 37 H 6.916019 9.122409 4.071970 5.633674 8.120424 38 H 8.100648 10.332426 5.833655 3.490685 9.141724 39 H 6.617814 8.672951 4.888208 3.492413 7.477166 40 H 5.113192 7.202338 2.520606 5.645557 6.203475 41 H 4.183813 4.542649 4.921152 10.694483 4.576747 42 H 7.116272 6.228515 8.275873 14.908418 7.115914 43 H 6.706921 6.081062 7.445289 14.692670 6.967120 44 H 3.259192 3.956113 4.080554 10.965840 4.116205 45 H 2.519574 4.185867 2.760089 9.209528 3.748492 46 H 5.634116 6.957479 2.985755 9.629465 6.661378 47 H 6.633650 7.914398 3.468600 10.539653 7.738003 48 H 6.077370 6.932106 4.175957 11.318648 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206675 4.782647 4.811809 3.912256 4.669379 18 C 6.668400 4.379650 4.264190 3.667535 4.343078 19 C 10.372467 8.959372 8.919461 8.913839 9.256539 20 C 7.384579 5.359477 5.276394 4.929843 5.474043 21 C 8.377948 6.405264 6.523193 6.142310 6.763313 22 C 9.257160 7.483806 7.588851 7.339879 7.878809 23 C 9.254695 7.671063 7.620576 7.537463 7.927700 24 C 8.365502 6.824789 6.588376 6.593488 6.867880 25 C 7.388038 5.626413 5.333147 5.231903 5.558175 26 C 3.299400 2.514436 1.523585 2.534723 2.994947 27 C 3.722123 3.582388 2.532631 3.619746 3.661448 28 C 4.383953 4.722564 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350803 5.121835 5.093488 30 C 4.352959 4.392765 3.848346 4.420319 4.634647 31 C 3.662051 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456586 5.211671 6.627659 7.626976 33 H 1.081165 2.856223 3.584162 4.860731 5.903614 34 H 4.393253 2.660800 1.921889 2.471306 3.063476 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125355 5.740518 5.871100 4.948550 5.668963 37 H 8.623985 6.561592 6.817057 6.309180 7.040489 38 H 10.096993 8.346852 8.551732 8.271207 8.857160 39 H 8.612352 7.280020 6.928647 7.069272 7.210600 40 H 6.834616 5.136180 4.614378 4.607188 4.787169 41 H 4.015243 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057647 43 H 4.999097 5.073584 4.697649 5.095491 5.347857 44 H 2.719969 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066954 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862717 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025830 2.501382 3.715934 1.402369 22 C 5.975372 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762349 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282114 6.756337 27 C 4.868423 7.230355 6.545454 10.513789 7.360893 28 C 6.122769 8.523084 7.898120 11.848203 8.740505 29 C 6.573663 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214324 7.959011 12.720563 9.088493 31 C 4.527719 6.852621 6.606898 11.480717 7.760638 32 H 6.766105 7.943259 7.057143 8.899288 7.152637 33 H 5.721521 7.617189 7.213854 11.286194 8.078244 34 H 2.424905 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603757 2.939188 37 H 4.825989 2.737691 2.728292 4.581594 2.162592 38 H 6.863058 5.066325 4.646345 2.673804 3.406756 39 H 6.183245 5.881581 4.632050 2.674478 3.407269 40 H 3.779527 4.033437 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050784 9.622581 13.916736 10.609860 43 H 6.514816 8.776121 8.661960 13.615660 9.866204 44 H 3.377434 5.133828 5.001940 9.873146 6.122237 45 H 2.553699 3.920520 3.531727 8.119375 4.475503 46 H 2.763881 4.792073 4.182825 8.565715 5.078429 47 H 2.689416 4.480475 4.393012 9.429880 5.578909 48 H 3.434330 5.703755 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030440 9.070779 9.022839 7.913546 6.703406 27 C 8.694174 9.600959 9.353260 8.130388 7.046306 28 C 10.076942 10.983909 10.711872 9.467204 8.407674 29 C 10.839558 11.846173 11.700408 10.510421 9.369550 30 C 10.323213 11.429818 11.446944 10.351625 9.121688 31 C 8.969765 10.100246 10.178812 9.135872 7.874099 32 H 7.935230 8.383768 8.106404 7.335183 6.827090 33 H 9.098240 10.062461 10.118091 9.212568 8.154986 34 H 5.102216 5.996366 5.841029 4.723045 3.529156 35 H 6.800778 8.069992 8.397526 7.540878 6.166311 36 H 2.928333 4.248925 5.272120 5.286899 4.290644 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037403 8.658447 7.383509 6.400746 42 H 11.916874 12.912452 12.737794 11.527243 10.408352 43 H 11.054539 12.213346 12.313457 11.264014 10.001445 44 H 7.089057 8.246166 8.555594 7.777352 6.541471 45 H 5.419145 6.518009 6.812559 6.091502 4.901704 46 H 6.433539 7.420460 7.299720 6.144565 4.914764 47 H 6.774003 7.930228 8.086159 7.123692 5.812316 48 H 7.826132 8.928375 8.927830 7.816194 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619002 5.602823 6.421557 7.185107 7.198476 33 H 3.146060 3.667061 4.075643 4.067786 3.593454 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024419 9.210166 37 H 8.335671 9.140616 10.510378 11.159348 10.518555 38 H 10.050181 10.625917 12.011065 12.843938 12.381476 39 H 8.135192 8.166968 9.449449 10.585159 10.568402 40 H 5.882146 6.108457 7.447393 8.458363 8.302524 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732840 5.438469 5.221471 47 H 4.004154 4.723183 5.635489 5.956697 5.402650 48 H 2.662883 3.187416 3.923984 4.232597 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464847 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021871 4.968827 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850472 8.748187 8.540552 5.215073 5.204980 37 H 9.141731 8.398317 9.278410 5.632259 6.814795 38 H 11.035863 9.143813 10.905545 7.020996 8.938994 39 H 9.430098 7.381634 9.485139 5.010797 8.078684 40 H 7.114316 6.455556 7.563553 2.741041 5.624201 41 H 3.368866 5.263977 4.229919 3.170420 4.520192 42 H 3.389600 7.965413 4.834773 6.929699 6.060202 43 H 2.135722 7.988066 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678459 3.641383 2.557890 45 H 4.104094 4.598001 3.787164 2.554564 3.024517 46 H 4.246285 7.404451 6.242971 2.640672 3.062152 47 H 4.424729 8.586369 6.822060 3.872559 2.512545 48 H 3.062970 7.870791 5.724481 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305611 0.000000 38 H 4.708090 2.456807 0.000000 39 H 6.301481 4.958980 4.305259 0.000000 40 H 4.763247 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802582 10.084126 7.318140 5.417759 42 H 11.087428 12.242488 13.915513 11.560485 9.477017 43 H 9.722764 11.166664 13.133761 11.533032 9.224042 44 H 6.024557 7.104007 9.055563 8.290716 6.096718 45 H 4.825726 5.525538 7.338739 6.660942 4.587011 46 H 5.803483 6.868655 8.445217 6.372340 4.036969 47 H 5.371171 6.958317 8.858508 7.543628 5.157167 48 H 6.700473 8.105883 9.917542 8.081709 5.697187 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772484 0.000000 46 H 3.490577 6.393713 6.056791 4.762207 4.403497 47 H 4.891594 6.870749 5.982614 4.904770 4.822386 48 H 3.550470 5.129569 4.542702 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694383559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000014 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 612. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000492 0.000000175 2 9 0.000000333 0.000000988 0.000000592 3 9 -0.000000222 0.000000556 -0.000000006 4 8 -0.000000080 0.000000019 -0.000000063 5 7 0.000000746 -0.000000161 0.000000550 6 7 0.000000356 -0.000000362 0.000000182 7 7 0.000000970 -0.000000224 0.000000475 8 7 -0.000000117 -0.000000061 -0.000000046 9 7 -0.000000409 -0.000001974 -0.000001019 10 6 0.000000711 -0.000000755 0.000000512 11 6 0.000000448 -0.000000183 0.000000633 12 6 0.000000489 0.000000278 0.000000362 13 6 0.000000043 0.000000327 0.000000172 14 6 -0.000000106 0.000000529 0.000000049 15 6 -0.000000482 0.000000764 -0.000000129 16 6 -0.000000182 0.000000338 0.000000100 17 6 -0.000000040 0.000000059 -0.000000067 18 6 -0.000000095 -0.000000129 -0.000000284 19 6 -0.000000503 -0.000001563 -0.000000995 20 6 -0.000000219 -0.000000535 -0.000000442 21 6 -0.000000128 -0.000000762 -0.000000349 22 6 -0.000000180 -0.000001120 -0.000000528 23 6 -0.000000253 -0.000001322 -0.000000700 24 6 -0.000000420 -0.000001071 -0.000000686 25 6 -0.000000381 -0.000000689 -0.000000553 26 6 0.000000034 0.000000546 0.000000202 27 6 -0.000000096 0.000000444 0.000000094 28 6 -0.000000116 0.000000696 0.000000119 29 6 0.000000040 0.000000987 0.000000367 30 6 0.000000146 0.000001101 0.000000562 31 6 0.000000123 0.000000895 0.000000423 32 1 0.000000823 -0.000000900 0.000000346 33 1 0.000000769 0.000000282 0.000000704 34 1 -0.000000140 -0.000000102 -0.000000137 35 1 0.000000006 0.000000814 0.000000272 36 1 -0.000000087 0.000000027 -0.000000044 37 1 -0.000000012 -0.000000649 -0.000000215 38 1 -0.000000131 -0.000001270 -0.000000546 39 1 -0.000000543 -0.000001182 -0.000000875 40 1 -0.000000413 -0.000000559 -0.000000536 41 1 -0.000000208 0.000000204 -0.000000090 42 1 0.000000015 0.000001160 0.000000411 43 1 0.000000266 0.000001353 0.000000684 44 1 0.000000498 0.000000374 0.000000601 45 1 0.000000402 -0.000000002 0.000000290 46 1 -0.000000564 0.000000516 -0.000000304 47 1 -0.000000570 0.000000899 -0.000000177 48 1 -0.000000468 0.000000927 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000571 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 0.000000037 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -5.55D-11 DEPred=-6.57D-12 R= 8.44D+00 Trust test= 8.44D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.16148822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.067017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976212 6.694764 2 9 0 -1.996083 10.814600 2.800344 3 9 0 2.385668 9.362119 -0.037221 4 8 0 1.081141 8.426677 4.478195 5 7 0 1.112120 11.203150 5.091038 6 7 0 2.121025 10.930783 5.943350 7 7 0 2.693687 12.620075 4.554212 8 7 0 -0.489479 7.380938 6.490352 9 7 0 3.765185 4.212920 11.971178 10 6 0 3.042584 11.805235 5.581969 11 6 0 1.470633 12.207262 4.271773 12 6 0 -0.110442 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352722 8.342380 4.378588 15 6 0 -1.365417 7.118366 3.455844 16 6 0 -1.475690 7.893889 5.808074 17 6 0 -2.183921 7.277328 8.050171 18 6 0 -0.864561 7.032008 7.769080 19 6 0 2.980343 4.693064 11.260708 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115300 6.360944 10.059319 22 6 0 0.815492 5.787388 10.908881 23 6 0 2.015232 5.282809 10.387687 24 6 0 2.268812 5.360830 9.012044 25 6 0 1.328263 5.933743 8.171156 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290382 1.977402 28 6 0 1.298763 9.721224 0.664966 29 6 0 0.334480 10.506832 0.054044 30 6 0 -0.784009 10.869554 0.796805 31 6 0 -0.896215 10.438670 2.108270 32 1 0 3.999160 11.859965 6.084399 33 1 0 0.817768 12.603229 3.506335 34 1 0 0.899802 7.981508 5.328987 35 1 0 -2.211593 8.976517 4.141975 36 1 0 -2.733931 7.069889 8.956925 37 1 0 -1.029199 6.767759 10.479550 38 1 0 0.623803 5.734954 11.975141 39 1 0 3.197307 4.970257 8.609496 40 1 0 1.519215 5.987926 7.105247 41 1 0 1.957969 8.676785 2.422368 42 1 0 0.457834 10.824857 -0.975040 43 1 0 -1.571152 11.482243 0.371398 44 1 0 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6.333108 9.520158 4.973997 5.918820 18 C 2.540692 6.346392 8.771074 4.069494 5.336441 19 C 8.183348 11.567877 12.239154 7.971782 9.161676 20 C 3.979761 7.629692 9.468513 4.746036 6.046886 21 C 4.695407 8.721532 10.825988 6.070228 7.045377 22 C 6.069392 9.946164 11.621587 6.956302 7.953977 23 C 6.759371 10.210736 11.200745 6.758589 7.995032 24 C 6.292599 9.301514 9.895108 5.600515 7.130563 25 C 4.977811 7.982460 8.958199 4.462483 6.107413 26 C 5.260608 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346561 2.647766 3.654951 28 C 7.588038 4.075698 1.342902 4.032856 4.671301 29 C 7.834920 3.615025 2.350759 4.945468 5.144015 30 C 6.921818 2.342287 3.607605 4.795735 4.706063 31 C 5.601529 1.352775 4.066060 3.684372 3.676241 32 H 7.996725 6.915255 6.805646 4.783533 3.123007 33 H 6.773504 3.408133 5.051721 4.296215 2.134982 34 H 4.098492 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243671 10.599966 6.037770 6.842590 37 H 4.419283 8.733956 11.357574 6.574329 7.300274 38 H 6.766166 10.809417 12.671122 7.978641 8.805140 39 H 7.118211 9.740323 9.732056 5.787283 7.454965 40 H 4.921871 7.361134 7.946745 3.611207 5.605473 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112978 43 H 7.363316 2.554622 4.507585 5.765148 5.436253 44 H 4.147565 2.310565 6.148624 3.359227 2.072244 45 H 3.493734 3.840092 6.765682 2.719872 2.043209 46 H 4.204655 4.648917 5.471696 2.621516 5.175837 47 H 3.462394 4.386882 6.570144 3.939623 5.954463 48 H 4.608769 3.468554 4.877587 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440196 6.428821 0.000000 9 N 9.174293 11.262315 7.627447 0.000000 10 C 1.320809 1.357195 5.733676 9.949241 0.000000 11 C 2.201494 1.321381 5.661937 11.333812 2.085491 12 C 2.431346 3.599747 3.369473 10.035813 3.469843 13 C 3.294097 4.408514 2.965740 10.002559 4.286390 14 C 4.605999 5.890920 2.475703 10.044542 5.723479 15 C 5.733889 6.924705 3.169298 10.357394 6.776254 16 C 4.709287 6.425940 1.304314 8.888203 5.980347 17 C 6.026523 8.034783 2.305407 7.756078 7.342365 18 C 5.239032 7.363627 1.377528 6.858529 6.544688 19 C 8.241472 10.387337 6.482332 1.162447 9.101370 20 C 5.627282 7.864352 2.461130 5.389824 6.850471 21 C 6.544141 8.796212 3.730673 4.829841 7.723937 22 C 7.267422 9.518143 4.875012 3.508292 8.339689 23 C 7.187693 9.398149 5.085759 2.591224 8.166543 24 C 6.361062 8.529327 4.248287 3.509031 7.341287 25 C 5.528292 7.723582 2.867693 4.831147 6.642079 26 C 4.020025 4.364044 4.422003 11.336531 4.649150 27 C 4.392778 4.472590 5.178353 11.502845 4.771728 28 C 5.477270 5.047314 6.527624 12.816203 5.617911 29 C 6.168906 5.503013 7.202512 13.906873 6.291075 30 C 5.910152 5.410804 6.683837 13.779425 6.198073 31 C 4.904463 4.860922 5.358900 12.560476 5.426622 32 H 2.100159 2.150233 6.354082 9.653300 1.081882 33 H 3.230262 2.148814 6.155126 12.277545 3.145610 34 H 3.250700 5.033349 1.907762 8.156676 4.390490 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896284 8.924544 3.349373 7.712749 8.196460 37 H 6.916053 9.122451 4.071975 5.633673 8.120461 38 H 8.100667 10.332449 5.833658 3.490685 9.141743 39 H 6.617748 8.672870 4.888205 3.492413 7.477084 40 H 5.113122 7.202261 2.520601 5.645556 6.203396 41 H 4.183828 4.542640 4.921150 10.694480 4.576753 42 H 7.116288 6.228521 8.275873 14.908415 7.115929 43 H 6.706932 6.081073 7.445289 14.692666 6.967133 44 H 3.259190 3.956117 4.080556 10.965835 4.116206 45 H 2.519569 4.185868 2.760087 9.209523 3.748489 46 H 5.634117 6.957468 2.985760 9.629474 6.661374 47 H 6.633650 7.914393 3.468603 10.539661 7.738001 48 H 6.077376 6.932102 4.175960 11.318656 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206684 4.782657 4.811812 3.912256 4.669375 18 C 6.668399 4.379654 4.264192 3.667535 4.343078 19 C 10.372445 8.959366 8.919458 8.913839 9.256545 20 C 7.384571 5.359478 5.276394 4.929843 5.474045 21 C 8.377966 6.405282 6.523203 6.142313 6.763310 22 C 9.257170 7.483819 7.588859 7.339881 7.878809 23 C 9.254677 7.671059 7.620574 7.537464 7.927705 24 C 8.365458 6.824769 6.588364 6.593487 6.867890 25 C 7.387997 5.626392 5.333134 5.231901 5.558185 26 C 3.299395 2.514436 1.523585 2.534722 2.994945 27 C 3.722113 3.582389 2.532631 3.619745 3.661444 28 C 4.383945 4.722565 3.806927 4.766820 4.654216 29 C 4.687381 5.081692 4.350804 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420319 4.634645 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856223 3.584153 4.860728 5.903606 34 H 4.393239 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740529 5.871103 4.948549 5.668957 37 H 8.624027 6.561627 6.817077 6.309186 7.040484 38 H 10.097018 8.346875 8.551745 8.271211 8.857158 39 H 8.612287 7.279987 6.928627 7.069269 7.210614 40 H 6.834550 5.136141 4.614353 4.607184 4.787185 41 H 4.015229 3.823540 2.724450 3.859961 3.813350 42 H 5.519588 6.129675 5.434664 6.172694 6.057644 43 H 4.999103 5.073584 4.697649 5.095491 5.347855 44 H 2.719974 1.091225 2.188402 2.810804 4.221651 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066943 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899217 9.539433 30 C 5.869056 8.214327 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606900 11.480715 7.760638 32 H 6.766099 7.943255 7.057131 8.899249 7.152617 33 H 5.721523 7.617204 7.213857 11.286175 8.078240 34 H 2.424905 4.172536 3.157306 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737685 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881585 4.632050 2.674479 3.407269 40 H 3.779525 4.033442 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050785 9.622582 13.916733 10.609860 43 H 6.514817 8.776124 8.661961 13.615658 9.866205 44 H 3.377441 5.133843 5.001947 9.873143 6.122241 45 H 2.553700 3.920531 3.531732 8.119371 4.475504 46 H 2.763882 4.792069 4.182826 8.565723 5.078432 47 H 2.689414 4.480467 4.393010 9.429887 5.578910 48 H 3.434330 5.703751 5.399355 10.234003 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030450 9.070787 9.022837 7.913535 6.703394 27 C 8.694183 9.600966 9.353258 8.130377 7.046294 28 C 10.076950 10.983916 10.711870 9.467193 8.407662 29 C 10.839567 11.846181 11.700406 10.510411 9.369539 30 C 10.323222 11.429825 11.446942 10.351614 9.121677 31 C 8.969775 10.100254 10.178810 9.135861 7.874088 32 H 7.935238 8.383767 8.106370 7.335118 6.827031 33 H 9.098260 10.062474 10.118076 9.212530 8.154950 34 H 5.102225 5.996372 5.841027 4.723034 3.529142 35 H 6.800782 8.069994 8.397526 7.540875 6.166308 36 H 2.928328 4.248923 5.272123 5.286905 4.290650 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037410 8.658445 7.383496 6.400733 42 H 11.916883 12.912459 12.737793 11.527232 10.408341 43 H 11.054548 12.213353 12.313455 11.264004 10.001435 44 H 7.089078 8.246181 8.555592 7.777335 6.541454 45 H 5.419166 6.518024 6.812557 6.091482 4.901683 46 H 6.433538 7.420461 7.299728 6.144579 4.914777 47 H 6.773995 7.930223 8.086164 7.123707 5.812331 48 H 7.826131 8.928376 8.927836 7.816204 6.534741 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602836 6.421574 7.185125 7.198491 33 H 3.146046 3.667039 4.075620 4.067770 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335690 9.140633 10.510396 11.159366 10.518573 38 H 10.050194 10.625930 12.011077 12.843950 12.381488 39 H 8.135173 8.166947 9.449429 10.585140 10.568383 40 H 5.882123 6.108434 7.447371 8.458343 8.302504 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438464 5.221467 47 H 4.004152 4.723180 5.635486 5.956695 5.402648 48 H 2.662882 3.187414 3.923981 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464858 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021862 4.968812 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850476 8.748185 8.540570 5.215074 5.204980 37 H 9.141750 8.398351 9.278454 5.632275 6.814801 38 H 11.035875 9.143830 10.905572 7.021007 8.938998 39 H 9.430080 7.381541 9.485079 5.010778 8.078679 40 H 7.114296 6.455470 7.563493 2.741011 5.624196 41 H 3.368866 5.263988 4.229894 3.170420 4.520191 42 H 3.389600 7.965433 4.834758 6.929700 6.060202 43 H 2.135722 7.988081 4.097728 6.552744 4.572317 44 H 2.805729 5.153782 2.678467 3.641383 2.557893 45 H 4.104093 4.597998 3.787167 2.554564 3.024513 46 H 4.246282 7.404448 6.242956 2.640675 3.062152 47 H 4.424729 8.586366 6.822055 3.872561 2.512546 48 H 3.062968 7.870794 5.724470 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305597 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763256 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802598 10.084138 7.318119 5.417733 42 H 11.087429 12.242506 13.915525 11.560466 9.476997 43 H 9.722767 11.166683 13.133774 11.533015 9.224024 44 H 6.024573 7.104045 9.055588 8.290686 6.096686 45 H 4.825738 5.525576 7.338764 6.660910 4.586972 46 H 5.803479 6.868650 8.445215 6.372358 4.036991 47 H 5.371161 6.958301 8.858498 7.543649 5.157193 48 H 6.700467 8.105879 9.917541 8.081722 5.697201 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393707 6.056787 4.762208 4.403497 47 H 4.891590 6.870747 5.982613 4.904774 4.822385 48 H 3.550468 5.129566 4.542699 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697168543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000014 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2966 2786. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000495 0.000000108 2 9 0.000000266 0.000001007 0.000000602 3 9 -0.000000239 0.000000575 0.000000001 4 8 -0.000000120 0.000000008 -0.000000084 5 7 0.000000451 -0.000000000 0.000000328 6 7 0.000000727 -0.000000607 0.000000392 7 7 0.000000660 -0.000000413 0.000000625 8 7 -0.000000261 0.000000049 -0.000000222 9 7 -0.000000459 -0.000001935 -0.000001061 10 6 0.000000738 -0.000000525 0.000000349 11 6 0.000000910 0.000000084 0.000000561 12 6 0.000000291 0.000000054 0.000000416 13 6 0.000000050 0.000000308 0.000000124 14 6 -0.000000131 0.000000611 0.000000128 15 6 -0.000000431 0.000000712 -0.000000133 16 6 0.000000001 0.000000326 -0.000000069 17 6 -0.000000094 0.000000078 -0.000000005 18 6 -0.000000184 -0.000000206 -0.000000096 19 6 -0.000000381 -0.000001674 -0.000000895 20 6 -0.000000217 -0.000000553 -0.000000305 21 6 -0.000000109 -0.000000740 -0.000000360 22 6 -0.000000146 -0.000001108 -0.000000569 23 6 -0.000000377 -0.000001247 -0.000000716 24 6 -0.000000433 -0.000001086 -0.000000724 25 6 -0.000000324 -0.000000756 -0.000000543 26 6 0.000000052 0.000000572 0.000000252 27 6 -0.000000104 0.000000472 0.000000069 28 6 -0.000000088 0.000000646 0.000000189 29 6 0.000000012 0.000001007 0.000000355 30 6 0.000000166 0.000001108 0.000000474 31 6 0.000000211 0.000000868 0.000000478 32 1 0.000000740 -0.000000917 0.000000328 33 1 0.000000741 0.000000223 0.000000746 34 1 -0.000000114 -0.000000086 -0.000000155 35 1 -0.000000010 0.000000780 0.000000282 36 1 -0.000000024 0.000000020 -0.000000023 37 1 -0.000000000 -0.000000599 -0.000000225 38 1 -0.000000106 -0.000001247 -0.000000538 39 1 -0.000000544 -0.000001222 -0.000000873 40 1 -0.000000447 -0.000000566 -0.000000583 41 1 -0.000000186 0.000000210 -0.000000104 42 1 0.000000016 0.000001157 0.000000417 43 1 0.000000254 0.000001353 0.000000692 44 1 0.000000522 0.000000405 0.000000533 45 1 0.000000389 0.000000005 0.000000384 46 1 -0.000000595 0.000000513 -0.000000319 47 1 -0.000000582 0.000000904 -0.000000171 48 1 -0.000000470 0.000000936 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000038 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.59D-11 DEPred=-8.07D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.02775474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.325560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385681 9.362133 -0.037214 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112111 11.203156 5.091036 6 7 0 2.121027 10.930789 5.943334 7 7 0 2.693656 12.620107 4.554215 8 7 0 -0.489477 7.380931 6.490350 9 7 0 3.765174 4.212898 11.971177 10 6 0 3.042573 11.805257 5.581956 11 6 0 1.470603 12.207284 4.271782 12 6 0 -0.110445 10.433801 5.115697 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342373 4.378585 15 6 0 -1.365405 7.118358 3.455842 16 6 0 -1.475686 7.893884 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032008 7.769080 19 6 0 2.980334 4.693046 11.260707 20 6 0 0.123025 6.437689 8.679483 21 6 0 -0.115279 6.360984 10.059325 22 6 0 0.815510 5.787424 10.908887 23 6 0 2.015226 5.282797 10.387687 24 6 0 2.268788 5.360776 9.012037 25 6 0 1.328242 5.933694 8.171150 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290388 1.977406 28 6 0 1.298773 9.721232 0.664971 29 6 0 0.334488 10.506837 0.054048 30 6 0 -0.784004 10.869553 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999153 11.859990 6.084378 33 1 0 0.817726 12.603254 3.506357 34 1 0 0.899807 7.981505 5.328987 35 1 0 -2.211589 8.976506 4.141969 36 1 0 -2.733925 7.069900 8.956929 37 1 0 -1.029160 6.767839 10.479559 38 1 0 0.623837 5.735023 11.975151 39 1 0 3.197266 4.970166 8.609485 40 1 0 1.519178 5.987846 7.105236 41 1 0 1.957979 8.676793 2.422372 42 1 0 0.457843 10.824863 -0.975037 43 1 0 -1.571150 11.482239 0.371398 44 1 0 -0.941239 11.084632 4.838257 45 1 0 -0.252085 10.109410 6.148107 46 1 0 -0.484087 6.498933 3.637845 47 1 0 -2.259485 6.516003 3.635501 48 1 0 -1.365073 7.426617 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880609 5.595560 2.843478 0.000000 6 N 5.929243 5.180974 6.188512 3.081973 1.348521 7 N 7.626368 5.322556 5.638303 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683795 13.138457 9.005814 10.160649 10 C 7.209983 5.840107 6.162421 4.059592 2.080916 11 C 6.591070 4.015301 5.244016 3.806216 1.344607 12 C 4.083913 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712598 3.806517 5.595231 2.956775 5.049507 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520159 4.973995 5.918813 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239158 7.971785 9.161693 20 C 3.979761 7.629691 9.468515 4.746037 6.046892 21 C 4.695408 8.721518 10.825978 6.070215 7.045353 22 C 6.069392 9.946153 11.621579 6.956292 7.953962 23 C 6.759370 10.210737 11.200749 6.758591 7.995046 24 C 6.292597 9.301526 9.895124 5.600532 7.130607 25 C 4.977808 7.982473 8.958215 4.462502 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601524 1.352775 4.066060 3.684372 3.676234 32 H 7.996726 6.915244 6.805620 4.783537 3.123007 33 H 6.773481 3.408121 5.051757 4.296239 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599967 6.037768 6.842581 37 H 4.419286 8.733929 11.357553 6.574304 7.300222 38 H 6.766168 10.809399 12.671106 7.978625 8.805108 39 H 7.118208 9.740345 9.732083 5.787311 7.455033 40 H 4.921867 7.361158 7.946775 3.611247 5.605547 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147544 2.310566 6.148627 3.359227 2.072243 45 H 3.493724 3.840096 6.765680 2.719871 2.043210 46 H 4.204661 4.648920 5.471704 2.621515 5.175841 47 H 3.462405 4.386882 6.570149 3.939622 5.954464 48 H 4.608776 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428836 0.000000 9 N 9.174321 11.262355 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949282 0.000000 11 C 2.201495 1.321381 5.661947 11.333840 2.085490 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294093 4.408520 2.965740 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044542 5.723481 15 C 5.733886 6.924712 3.169295 10.357387 6.776256 16 C 4.709292 6.425944 1.304313 8.888202 5.980354 17 C 6.026527 8.034777 2.305407 7.756076 7.342367 18 C 5.239042 7.363634 1.377528 6.858528 6.544699 19 C 8.241499 10.387374 6.482331 1.162447 9.101408 20 C 5.627296 7.864367 2.461131 5.389824 6.850490 21 C 6.544124 8.796191 3.730670 4.829841 7.723922 22 C 7.267413 9.518133 4.875010 3.508292 8.339683 23 C 7.187717 9.398180 5.085758 2.591224 8.166576 24 C 6.361118 8.529396 4.248289 3.509031 7.341358 25 C 5.528348 7.723646 2.867697 4.831147 6.642146 26 C 4.020012 4.364045 4.422004 11.336534 4.649141 27 C 4.392759 4.472596 5.178354 11.502849 4.771716 28 C 5.477248 5.047315 6.527625 12.816207 5.617895 29 C 6.168886 5.503007 7.202513 13.906877 6.291056 30 C 5.910136 5.410793 6.683837 13.779428 6.198056 31 C 4.904450 4.860913 5.358900 12.560479 5.426609 32 H 2.100159 2.150233 6.354100 9.653350 1.081882 33 H 3.230262 2.148814 6.155133 12.277569 3.145609 34 H 3.250704 5.033369 1.907764 8.156679 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896287 8.924535 3.349373 7.712745 8.196461 37 H 6.916008 9.122396 4.071968 5.633674 8.120412 38 H 8.100640 10.332417 5.833654 3.490685 9.141715 39 H 6.617830 8.672972 4.888209 3.492413 7.477187 40 H 5.113210 7.202361 2.520608 5.645557 6.203498 41 H 4.183808 4.542653 4.921153 10.694484 4.576745 42 H 7.116267 6.228513 8.275874 14.908419 7.115908 43 H 6.706917 6.081058 7.445289 14.692670 6.967115 44 H 3.259193 3.956112 4.080552 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209526 3.748493 46 H 5.634115 6.957482 2.985755 9.629465 6.661379 47 H 6.633650 7.914400 3.468601 10.539654 7.738004 48 H 6.077368 6.932107 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782646 4.811808 3.912257 4.669380 18 C 6.668400 4.379649 4.264190 3.667535 4.343078 19 C 10.372470 8.959371 8.919461 8.913839 9.256539 20 C 7.384579 5.359476 5.276393 4.929843 5.474044 21 C 8.377941 6.405257 6.523189 6.142309 6.763314 22 C 9.257155 7.483799 7.588848 7.339878 7.878810 23 C 9.254697 7.671062 7.620575 7.537463 7.927700 24 C 8.365512 6.824793 6.588379 6.593489 6.867879 25 C 7.388049 5.626417 5.333151 5.231904 5.558174 26 C 3.299402 2.514435 1.523585 2.534723 2.994947 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350803 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584165 4.860732 5.903617 34 H 4.393256 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125353 5.740517 5.871099 4.948550 5.668963 37 H 8.623971 6.561579 6.817050 6.309177 7.040491 38 H 10.096983 8.346843 8.551727 8.271206 8.857162 39 H 8.612370 7.280028 6.928653 7.069274 7.210599 40 H 6.834635 5.136190 4.614385 4.607191 4.787166 41 H 4.015248 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025830 2.501382 3.715933 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230355 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545986 12.899220 9.539434 30 C 5.869056 8.214324 7.959011 12.720563 9.088493 31 C 4.527719 6.852620 6.606898 11.480717 7.760638 32 H 6.766107 7.943262 7.057147 8.899296 7.152642 33 H 5.721521 7.617186 7.213853 11.286196 8.078244 34 H 2.424905 4.172536 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825988 2.737693 2.728291 4.581594 2.162592 38 H 6.863057 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881580 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748416 6.894351 42 H 7.638045 10.050784 9.622581 13.916737 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866204 44 H 3.377432 5.133825 5.001936 9.873144 6.122234 45 H 2.553699 3.920519 3.531725 8.119373 4.475500 46 H 2.763881 4.792073 4.182825 8.565714 5.078429 47 H 2.689416 4.480476 4.393013 9.429881 5.578910 48 H 3.434330 5.703755 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030436 9.070776 9.022839 7.913549 6.703410 27 C 8.694171 9.600957 9.353261 8.130392 7.046310 28 C 10.076939 10.983907 10.711873 9.467208 8.407678 29 C 10.839555 11.846171 11.700409 10.510425 9.369553 30 C 10.323209 11.429815 11.446944 10.351628 9.121691 31 C 8.969762 10.100243 10.178811 9.135875 7.874102 32 H 7.935227 8.383766 8.106411 7.335199 6.827106 33 H 9.098232 10.062455 10.118093 9.212578 8.154996 34 H 5.102213 5.996363 5.841029 4.723049 3.529161 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928334 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245266 9.037401 8.658448 7.383513 6.400751 42 H 11.916871 12.912449 12.737795 11.527247 10.408355 43 H 11.054535 12.213342 12.313457 11.264017 10.001448 44 H 7.089048 8.246158 8.555591 7.777355 6.541474 45 H 5.419136 6.518002 6.812557 6.091505 4.901708 46 H 6.433541 7.420461 7.299720 6.144564 4.914762 47 H 6.774007 7.930231 8.086159 7.123690 5.812313 48 H 7.826133 8.928375 8.927830 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602819 6.421550 7.185101 7.198470 33 H 3.146064 3.667070 4.075651 4.067791 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335665 9.140610 10.510373 11.159342 10.518548 38 H 10.050177 10.625913 12.011061 12.843934 12.381471 39 H 8.135198 8.166974 9.449456 10.585165 10.568407 40 H 5.882153 6.108465 7.447400 8.458370 8.302530 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321365 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187416 3.923984 4.232597 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021873 4.968832 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748191 8.540548 5.215073 5.204980 37 H 9.141724 8.398307 9.278394 5.632254 6.814792 38 H 11.035857 9.143806 10.905534 7.020992 8.938993 39 H 9.430103 7.381658 9.485155 5.010803 8.078686 40 H 7.114322 6.455579 7.563570 2.741050 5.624204 41 H 3.368866 5.263974 4.229929 3.170420 4.520192 42 H 3.389600 7.965406 4.834778 6.929700 6.060201 43 H 2.135722 7.988060 4.097727 6.552745 4.572316 44 H 2.805731 5.153782 2.678456 3.641382 2.557889 45 H 4.104094 4.598002 3.787162 2.554563 3.024519 46 H 4.246286 7.404451 6.242976 2.640671 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512544 48 H 3.062971 7.870789 5.724484 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305616 0.000000 38 H 4.708091 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802577 10.084123 7.318148 5.417767 42 H 11.087428 12.242482 13.915509 11.560492 9.477024 43 H 9.722763 11.166657 13.133756 11.533038 9.224048 44 H 6.024554 7.103993 9.055553 8.290722 6.096726 45 H 4.825725 5.525524 7.338729 6.660948 4.587021 46 H 5.803484 6.868658 8.445219 6.372338 4.036964 47 H 5.371172 6.958322 8.858512 7.543624 5.157161 48 H 6.700473 8.105884 9.917543 8.081708 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056792 4.762207 4.403497 47 H 4.891594 6.870749 5.982614 4.904769 4.822387 48 H 3.550469 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693899883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000022 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2075 1046. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000467 0.000000208 2 9 0.000000331 0.000000986 0.000000598 3 9 -0.000000229 0.000000558 0.000000004 4 8 -0.000000038 0.000000012 -0.000000069 5 7 0.000000520 -0.000000246 0.000000496 6 7 0.000000492 -0.000000393 0.000000348 7 7 0.000000960 -0.000000414 0.000000644 8 7 -0.000000016 -0.000000068 -0.000000155 9 7 -0.000000440 -0.000001958 -0.000001049 10 6 0.000000732 -0.000000540 0.000000292 11 6 0.000000671 -0.000000009 0.000000599 12 6 0.000000440 0.000000213 0.000000335 13 6 0.000000020 0.000000314 0.000000188 14 6 -0.000000101 0.000000516 0.000000082 15 6 -0.000000494 0.000000779 -0.000000120 16 6 -0.000000327 0.000000363 0.000000071 17 6 -0.000000108 0.000000083 -0.000000089 18 6 -0.000000174 -0.000000132 -0.000000169 19 6 -0.000000424 -0.000001603 -0.000000924 20 6 -0.000000190 -0.000000542 -0.000000445 21 6 -0.000000146 -0.000000758 -0.000000329 22 6 -0.000000217 -0.000001108 -0.000000525 23 6 -0.000000267 -0.000001319 -0.000000723 24 6 -0.000000406 -0.000001074 -0.000000697 25 6 -0.000000380 -0.000000677 -0.000000577 26 6 0.000000028 0.000000550 0.000000207 27 6 -0.000000064 0.000000433 0.000000068 28 6 -0.000000128 0.000000714 0.000000091 29 6 0.000000047 0.000000975 0.000000385 30 6 0.000000162 0.000001091 0.000000557 31 6 0.000000088 0.000000925 0.000000398 32 1 0.000000762 -0.000000931 0.000000340 33 1 0.000000717 0.000000283 0.000000680 34 1 -0.000000145 -0.000000109 -0.000000123 35 1 0.000000017 0.000000818 0.000000269 36 1 -0.000000077 0.000000034 -0.000000061 37 1 -0.000000001 -0.000000649 -0.000000217 38 1 -0.000000127 -0.000001266 -0.000000533 39 1 -0.000000535 -0.000001194 -0.000000880 40 1 -0.000000411 -0.000000564 -0.000000544 41 1 -0.000000204 0.000000201 -0.000000078 42 1 0.000000013 0.000001159 0.000000417 43 1 0.000000268 0.000001350 0.000000686 44 1 0.000000500 0.000000395 0.000000602 45 1 0.000000410 -0.000000011 0.000000310 46 1 -0.000000556 0.000000512 -0.000000303 47 1 -0.000000562 0.000000902 -0.000000179 48 1 -0.000000468 0.000000928 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000029 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.27D-11 DEPred=-1.33D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.48161425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53495 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00001 -0.00001 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00001 -0.00001 -2.64702 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 0.00000 0.00000 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0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.276421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976215 6.694764 2 9 0 -1.996083 10.814596 2.800343 3 9 0 2.385673 9.362124 -0.037218 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112117 11.203151 5.091038 6 7 0 2.121024 10.930785 5.943347 7 7 0 2.693678 12.620084 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212914 11.971176 10 6 0 3.042580 11.805241 5.581966 11 6 0 1.470624 12.207268 4.271776 12 6 0 -0.110444 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365414 7.118364 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183919 7.277332 8.050172 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693059 11.260707 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115293 6.360957 10.059321 22 6 0 0.815498 5.787400 10.908882 23 6 0 2.015231 5.282806 10.387686 24 6 0 2.268805 5.360812 9.012041 25 6 0 1.328256 5.933727 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334483 10.506833 0.054046 30 6 0 -0.784007 10.869554 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999157 11.859972 6.084395 33 1 0 0.817756 12.603236 3.506341 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069894 8.956927 37 1 0 -1.029186 6.767786 10.479553 38 1 0 0.623815 5.734977 11.975144 39 1 0 3.197294 4.970227 8.609491 40 1 0 1.519202 5.987900 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571151 11.482242 0.371397 44 1 0 -0.941234 11.084639 4.838254 45 1 0 -0.252088 10.109414 6.148105 46 1 0 -0.484096 6.498937 3.637843 47 1 0 -2.259493 6.516010 3.635504 48 1 0 -1.365083 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440886 3.880614 5.595564 2.843474 0.000000 6 N 5.929241 5.180979 6.188529 3.081977 1.348521 7 N 7.626375 5.322566 5.638298 4.493408 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683792 13.138453 9.005811 10.160634 10 C 7.209984 5.840114 6.162433 4.059587 2.080916 11 C 6.591080 4.015309 5.244005 3.806202 1.344607 12 C 4.083921 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712594 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239154 7.971782 9.161680 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695408 8.721527 10.825984 6.070223 7.045368 22 C 6.069392 9.946161 11.621584 6.956298 7.953971 23 C 6.759371 10.210736 11.200745 6.758589 7.995035 24 C 6.292598 9.301517 9.895112 5.600519 7.130576 25 C 4.977810 7.982464 8.958203 4.462488 6.107427 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144012 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996724 6.915252 6.805639 4.783534 3.123007 33 H 6.773496 3.408130 5.051730 4.296221 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733947 11.357566 6.574320 7.300256 38 H 6.766167 10.809411 12.671115 7.978635 8.805128 39 H 7.118210 9.740330 9.732064 5.787291 7.454986 40 H 4.921870 7.361141 7.946754 3.611219 5.605496 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868627 4.502815 2.595313 5.989788 6.112976 43 H 7.363315 2.554622 4.507585 5.765148 5.436251 44 H 4.147558 2.310565 6.148625 3.359228 2.072243 45 H 3.493730 3.840093 6.765681 2.719872 2.043210 46 H 4.204658 4.648917 5.471699 2.621515 5.175838 47 H 3.462398 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174300 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201494 1.321381 5.661940 11.333819 2.085491 12 C 2.431347 3.599747 3.369473 10.035814 3.469843 13 C 3.294096 4.408515 2.965740 10.002559 4.286390 14 C 4.605999 5.890921 2.475703 10.044542 5.723480 15 C 5.733889 6.924707 3.169297 10.357391 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026522 8.034779 2.305407 7.756078 7.342364 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241479 10.387346 6.482332 1.162447 9.101379 20 C 5.627285 7.864355 2.461130 5.389824 6.850475 21 C 6.544133 8.796203 3.730672 4.829841 7.723930 22 C 7.267417 9.518137 4.875012 3.508292 8.339684 23 C 7.187699 9.398156 5.085758 2.591224 8.166551 24 C 6.361078 8.529347 4.248287 3.509031 7.341308 25 C 5.528309 7.723600 2.867694 4.831147 6.642099 26 C 4.020022 4.364045 4.422003 11.336531 4.649148 27 C 4.392773 4.472591 5.178353 11.502845 4.771725 28 C 5.477264 5.047314 6.527624 12.816203 5.617907 29 C 6.168900 5.503012 7.202512 13.906873 6.291070 30 C 5.910148 5.410801 6.683837 13.779425 6.198069 31 C 4.904460 4.860920 5.358900 12.560476 5.426619 32 H 2.100158 2.150233 6.354087 9.653312 1.081882 33 H 3.230263 2.148815 6.155128 12.277551 3.145609 34 H 3.250701 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138534 36 H 6.896282 8.924539 3.349373 7.712748 8.196458 37 H 6.916036 9.122431 4.071973 5.633674 8.120443 38 H 8.100656 10.332436 5.833657 3.490685 9.141731 39 H 6.617774 8.672901 4.888206 3.492413 7.477116 40 H 5.113150 7.202292 2.520603 5.645557 6.203428 41 H 4.183822 4.542643 4.921151 10.694480 4.576751 42 H 7.116282 6.228519 8.275873 14.908415 7.115923 43 H 6.706928 6.081069 7.445289 14.692667 6.967128 44 H 3.259191 3.956116 4.080555 10.965835 4.116206 45 H 2.519571 4.185868 2.760088 9.209524 3.748490 46 H 5.634117 6.957472 2.985758 9.629471 6.661375 47 H 6.633650 7.914395 3.468602 10.539659 7.738002 48 H 6.077374 6.932103 4.175959 11.318653 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668398 4.379652 4.264191 3.667535 4.343078 19 C 10.372451 8.959367 8.919458 8.913839 9.256543 20 C 7.384573 5.359477 5.276393 4.929843 5.474045 21 C 8.377956 6.405274 6.523198 6.142312 6.763312 22 C 9.257163 7.483812 7.588855 7.339880 7.878809 23 C 9.254682 7.671060 7.620574 7.537463 7.927703 24 C 8.365474 6.824776 6.588369 6.593487 6.867887 25 C 7.388013 5.626400 5.333139 5.231902 5.558181 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350804 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860730 5.903609 34 H 4.393244 2.660799 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871102 4.948550 5.668960 37 H 8.624008 6.561611 6.817068 6.309183 7.040487 38 H 10.097005 8.346864 8.551739 8.271209 8.857159 39 H 8.612312 7.280000 6.928635 7.069270 7.210609 40 H 6.834577 5.136157 4.614363 4.607186 4.787179 41 H 4.015234 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719972 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066947 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766101 7.943255 7.057134 8.899260 7.152623 33 H 5.721523 7.617198 7.213855 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609860 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377438 5.133837 5.001944 9.873143 6.122239 45 H 2.553700 3.920526 3.531729 8.119372 4.475503 46 H 2.763881 4.792071 4.182826 8.565720 5.078431 47 H 2.689415 4.480471 4.393011 9.429885 5.578910 48 H 3.434330 5.703752 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022837 7.913539 6.703399 27 C 8.694178 9.600962 9.353258 8.130381 7.046299 28 C 10.076946 10.983912 10.711870 9.467197 8.407666 29 C 10.839563 11.846177 11.700406 10.510414 9.369543 30 C 10.323218 11.429821 11.446942 10.351618 9.121681 31 C 8.969771 10.100250 10.178810 9.135865 7.874092 32 H 7.935231 8.383763 8.106380 7.335142 6.827053 33 H 9.098250 10.062467 10.118080 9.212544 8.154964 34 H 5.102220 5.996369 5.841027 4.723038 3.529148 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037406 8.658445 7.383501 6.400738 42 H 11.916879 12.912455 12.737792 11.527236 10.408345 43 H 11.054544 12.213349 12.313455 11.264008 10.001439 44 H 7.089069 8.246174 8.555592 7.777342 6.541460 45 H 5.419156 6.518017 6.812557 6.091490 4.901691 46 H 6.433539 7.420461 7.299725 6.144574 4.914772 47 H 6.773999 7.930226 8.086163 7.123701 5.812325 48 H 7.826132 8.928376 8.927834 7.816200 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602831 6.421567 7.185119 7.198486 33 H 3.146051 3.667047 4.075628 4.067776 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335682 9.140625 10.510388 11.159358 10.518565 38 H 10.050188 10.625923 12.011071 12.843944 12.381482 39 H 8.135180 8.166955 9.449437 10.585147 10.568390 40 H 5.882132 6.108443 7.447380 8.458351 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732836 5.438466 5.221469 47 H 4.004153 4.723182 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021865 4.968818 0.000000 35 H 2.829146 7.117635 4.768028 3.475604 0.000000 36 H 7.850474 8.748184 8.540563 5.215073 5.204980 37 H 9.141742 8.398333 9.278435 5.632268 6.814799 38 H 11.035869 9.143818 10.905558 7.021001 8.938996 39 H 9.430087 7.381577 9.485102 5.010785 8.078681 40 H 7.114304 6.455504 7.563517 2.741023 5.624198 41 H 3.368866 5.263984 4.229903 3.170420 4.520192 42 H 3.389600 7.965426 4.834763 6.929700 6.060202 43 H 2.135722 7.988076 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678464 3.641383 2.557892 45 H 4.104093 4.597999 3.787166 2.554564 3.024514 46 H 4.246283 7.404449 6.242962 2.640674 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870793 5.724474 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802591 10.084132 7.318127 5.417743 42 H 11.087429 12.242498 13.915519 11.560474 9.477005 43 H 9.722766 11.166675 13.133768 11.533021 9.224031 44 H 6.024567 7.104028 9.055576 8.290698 6.096699 45 H 4.825733 5.525559 7.338752 6.660923 4.586988 46 H 5.803481 6.868653 8.445216 6.372351 4.036982 47 H 5.371166 6.958308 8.858503 7.543641 5.157182 48 H 6.700470 8.105881 9.917542 8.081717 5.697196 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696651794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000014 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000506 0.000000115 2 9 0.000000281 0.000001000 0.000000595 3 9 -0.000000235 0.000000571 -0.000000000 4 8 -0.000000119 0.000000028 -0.000000080 5 7 0.000000533 0.000000004 0.000000371 6 7 0.000000648 -0.000000595 0.000000337 7 7 0.000000705 -0.000000365 0.000000603 8 7 -0.000000215 0.000000005 -0.000000125 9 7 -0.000000485 -0.000001922 -0.000001085 10 6 0.000000731 -0.000000570 0.000000382 11 6 0.000000789 0.000000018 0.000000553 12 6 0.000000345 0.000000117 0.000000407 13 6 0.000000067 0.000000310 0.000000132 14 6 -0.000000132 0.000000578 0.000000103 15 6 -0.000000441 0.000000722 -0.000000138 16 6 -0.000000069 0.000000345 -0.000000029 17 6 -0.000000036 0.000000073 -0.000000030 18 6 -0.000000147 -0.000000206 -0.000000139 19 6 -0.000000173 -0.000001793 -0.000000707 20 6 -0.000000217 -0.000000548 -0.000000323 21 6 -0.000000122 -0.000000717 -0.000000446 22 6 -0.000000302 -0.000001035 -0.000000500 23 6 -0.000000440 -0.000001212 -0.000000786 24 6 -0.000000415 -0.000001074 -0.000000901 25 6 -0.000000409 -0.000000718 -0.000000545 26 6 0.000000052 0.000000567 0.000000230 27 6 -0.000000111 0.000000470 0.000000080 28 6 -0.000000088 0.000000654 0.000000177 29 6 0.000000013 0.000001003 0.000000359 30 6 0.000000159 0.000001108 0.000000495 31 6 0.000000199 0.000000873 0.000000471 32 1 0.000000772 -0.000000919 0.000000344 33 1 0.000000748 0.000000233 0.000000752 34 1 -0.000000127 -0.000000095 -0.000000152 35 1 -0.000000008 0.000000784 0.000000281 36 1 -0.000000036 0.000000021 -0.000000027 37 1 0.000000019 -0.000000606 -0.000000219 38 1 -0.000000088 -0.000001253 -0.000000505 39 1 -0.000000519 -0.000001245 -0.000000862 40 1 -0.000000439 -0.000000583 -0.000000551 41 1 -0.000000194 0.000000209 -0.000000101 42 1 0.000000016 0.000001159 0.000000412 43 1 0.000000255 0.000001354 0.000000688 44 1 0.000000520 0.000000388 0.000000553 45 1 0.000000394 0.000000007 0.000000363 46 1 -0.000000589 0.000000513 -0.000000316 47 1 -0.000000580 0.000000900 -0.000000173 48 1 -0.000000470 0.000000934 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000044 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 6.91D-11 DEPred=-6.28D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.30218907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.978137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976218 6.694762 2 9 0 -1.996083 10.814588 2.800341 3 9 0 2.385687 9.362142 -0.037210 4 8 0 1.081147 8.426675 4.478196 5 7 0 1.112106 11.203157 5.091038 6 7 0 2.121027 10.930788 5.943330 7 7 0 2.693642 12.620119 4.554220 8 7 0 -0.489476 7.380926 6.490347 9 7 0 3.765171 4.212894 11.971177 10 6 0 3.042567 11.805263 5.581954 11 6 0 1.470591 12.207293 4.271790 12 6 0 -0.110447 10.433797 5.115699 13 6 0 -0.055376 9.193664 4.183585 14 6 0 -1.352715 8.342369 4.378583 15 6 0 -1.365400 7.118354 3.455839 16 6 0 -1.475685 7.893880 5.808069 17 6 0 -2.183914 7.277337 8.050172 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980332 4.693042 11.260707 20 6 0 0.123025 6.437688 8.679481 21 6 0 -0.115267 6.361009 10.059327 22 6 0 0.815521 5.787448 10.908890 23 6 0 2.015225 5.282795 10.387686 24 6 0 2.268776 5.360748 9.012033 25 6 0 1.328230 5.933667 8.171146 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184640 9.290391 1.977407 28 6 0 1.298777 9.721238 0.664973 29 6 0 0.334492 10.506841 0.054050 30 6 0 -0.784002 10.869554 0.796807 31 6 0 -0.896211 10.438665 2.108270 32 1 0 3.999149 11.859997 6.084373 33 1 0 0.817708 12.603266 3.506370 34 1 0 0.899808 7.981502 5.328986 35 1 0 -2.211588 8.976501 4.141966 36 1 0 -2.733922 7.069903 8.956929 37 1 0 -1.029138 6.767886 10.479562 38 1 0 0.623858 5.735068 11.975157 39 1 0 3.197243 4.970117 8.609478 40 1 0 1.519157 5.987800 7.105229 41 1 0 1.957983 8.676798 2.422374 42 1 0 0.457848 10.824870 -0.975034 43 1 0 -1.571148 11.482240 0.371399 44 1 0 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6.333099 9.520159 4.973994 5.918807 18 C 2.540691 6.346386 8.771075 4.069493 5.336440 19 C 8.183347 11.567879 12.239160 7.971786 9.161696 20 C 3.979761 7.629689 9.468516 4.746037 6.046891 21 C 4.695409 8.721508 10.825971 6.070206 7.045334 22 C 6.069393 9.946145 11.621573 6.956284 7.953946 23 C 6.759369 10.210736 11.200749 6.758591 7.995048 24 C 6.292595 9.301532 9.895132 5.600540 7.130626 25 C 4.977807 7.982480 8.958223 4.462512 6.107478 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834917 3.615025 2.350759 4.945468 5.144005 30 C 6.921813 2.342287 3.607605 4.795734 4.706053 31 C 5.601522 1.352775 4.066060 3.684372 3.676232 32 H 7.996724 6.915240 6.805609 4.783538 3.123007 33 H 6.773471 3.408118 5.051772 4.296249 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237398 35 H 2.843253 2.285818 6.224883 3.355214 4.111651 36 H 2.447843 7.243662 10.599967 6.037767 6.842575 37 H 4.419287 8.733912 11.357540 6.574289 7.300188 38 H 6.766169 10.809387 12.671096 7.978614 8.805082 39 H 7.118207 9.740357 9.732098 5.787327 7.455066 40 H 4.921864 7.361172 7.946792 3.611269 5.605587 41 H 6.555468 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989788 6.112968 43 H 7.363309 2.554621 4.507585 5.765148 5.436242 44 H 4.147535 2.310566 6.148627 3.359228 2.072242 45 H 3.493719 3.840098 6.765679 2.719870 2.043211 46 H 4.204664 4.648921 5.471708 2.621514 5.175842 47 H 3.462411 4.386882 6.570151 3.939621 5.954464 48 H 4.608779 3.468559 4.877591 3.357376 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428840 0.000000 9 N 9.174326 11.262365 7.627447 0.000000 10 C 1.320809 1.357195 5.733696 9.949291 0.000000 11 C 2.201495 1.321381 5.661950 11.333847 2.085490 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294090 4.408523 2.965740 10.002562 4.286390 14 C 4.605999 5.890926 2.475703 10.044541 5.723482 15 C 5.733884 6.924716 3.169294 10.357386 6.776257 16 C 4.709293 6.425945 1.304313 8.888202 5.980355 17 C 6.026525 8.034772 2.305408 7.756076 7.342365 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241503 10.387382 6.482331 1.162447 9.101417 20 C 5.627298 7.864369 2.461130 5.389824 6.850493 21 C 6.544106 8.796172 3.730667 4.829842 7.723903 22 C 7.267398 9.518117 4.875008 3.508292 8.339668 23 C 7.187720 9.398186 5.085758 2.591224 8.166583 24 C 6.361141 8.529424 4.248290 3.509031 7.341387 25 C 5.528373 7.723674 2.867699 4.831147 6.642175 26 C 4.020006 4.364047 4.422004 11.336535 4.649138 27 C 4.392751 4.472599 5.178355 11.502850 4.771712 28 C 5.477239 5.047316 6.527626 12.816208 5.617888 29 C 6.168878 5.503005 7.202513 13.906878 6.291049 30 C 5.910130 5.410790 6.683837 13.779429 6.198050 31 C 4.904446 4.860911 5.358900 12.560479 5.426605 32 H 2.100158 2.150233 6.354105 9.653362 1.081882 33 H 3.230263 2.148815 6.155135 12.277575 3.145609 34 H 3.250704 5.033376 1.907764 8.156679 4.390507 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896285 8.924528 3.349372 7.712743 8.196457 37 H 6.915974 9.122358 4.071964 5.633675 8.120376 38 H 8.100615 10.332388 5.833652 3.490685 9.141688 39 H 6.617869 8.673019 4.888212 3.492413 7.477235 40 H 5.113256 7.202411 2.520613 5.645558 6.203549 41 H 4.183800 4.542659 4.921153 10.694485 4.576742 42 H 7.116258 6.228511 8.275874 14.908420 7.115900 43 H 6.706912 6.081053 7.445288 14.692670 6.967109 44 H 3.259194 3.956110 4.080550 10.965836 4.116205 45 H 2.519577 4.185867 2.760087 9.209524 3.748494 46 H 5.634112 6.957488 2.985753 9.629462 6.661380 47 H 6.633649 7.914402 3.468600 10.539653 7.738005 48 H 6.077365 6.932109 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379100 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882679 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206666 4.782640 4.811806 3.912257 4.669383 18 C 6.668398 4.379644 4.264188 3.667534 4.343079 19 C 10.372475 8.959370 8.919461 8.913839 9.256538 20 C 7.384580 5.359472 5.276392 4.929842 5.474044 21 C 8.377921 6.405239 6.523179 6.142306 6.763317 22 C 9.257139 7.483785 7.588840 7.339875 7.878812 23 C 9.254701 7.671060 7.620575 7.537462 7.927699 24 C 8.365536 6.824804 6.588387 6.593491 6.867875 25 C 7.388073 5.626430 5.333159 5.231906 5.558169 26 C 3.299405 2.514435 1.523585 2.534723 2.994949 27 C 3.722133 3.582388 2.532631 3.619747 3.661450 28 C 4.383961 4.722564 3.806927 4.766822 4.654222 29 C 4.687386 5.081692 4.350803 5.121835 5.093491 30 C 4.352957 4.392765 3.848346 4.420319 4.634650 31 C 3.662050 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584171 4.860734 5.903623 34 H 4.393263 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167520 1.093514 2.153952 36 H 8.125345 5.740510 5.871097 4.948551 5.668967 37 H 8.623934 6.561550 6.817033 6.309172 7.040496 38 H 10.096956 8.346821 8.551715 8.271202 8.857166 39 H 8.612409 7.280049 6.928666 7.069277 7.210592 40 H 6.834678 5.136218 4.614404 4.607195 4.787157 41 H 4.015257 3.823539 2.724450 3.859964 3.813355 42 H 5.519592 6.129675 5.434664 6.172695 6.057650 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719965 1.091225 2.188400 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175423 46 H 6.066963 4.219815 2.782663 2.168291 1.092490 47 H 6.834407 4.707280 3.511177 2.170260 1.092926 48 H 5.862723 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719494 3.025832 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282115 6.756335 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898119 11.848205 8.740505 29 C 6.573663 8.983877 8.545985 12.899221 9.539434 30 C 5.869055 8.214322 7.959009 12.720563 9.088492 31 C 4.527718 6.852618 6.606896 11.480717 7.760636 32 H 6.766110 7.943262 7.057149 8.899307 7.152647 33 H 5.721520 7.617177 7.213850 11.286201 8.078243 34 H 2.424906 4.172535 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825984 2.737697 2.728291 4.581595 2.162591 38 H 6.863055 5.066328 4.646345 2.673804 3.406756 39 H 6.183247 5.881577 4.632049 2.674478 3.407269 40 H 3.779530 4.033431 2.685732 4.591234 2.151710 41 H 4.885281 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916738 10.609860 43 H 6.514815 8.776118 8.661958 13.615660 9.866203 44 H 3.377428 5.133816 5.001930 9.873142 6.122229 45 H 2.553698 3.920512 3.531720 8.119371 4.475496 46 H 2.763881 4.792076 4.182826 8.565713 5.078429 47 H 2.689417 4.480481 4.393015 9.429880 5.578911 48 H 3.434331 5.703758 5.399355 10.233995 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030428 9.070769 9.022839 7.913557 6.703418 27 C 8.694163 9.600950 9.353261 8.130400 7.046319 28 C 10.076931 10.983900 10.711873 9.467216 8.407686 29 C 10.839547 11.846164 11.700409 10.510433 9.369561 30 C 10.323200 11.429807 11.446944 10.351635 9.121698 31 C 8.969752 10.100235 10.178811 9.135881 7.874110 32 H 7.935210 8.383752 8.106420 7.335232 6.827138 33 H 9.098212 10.062439 10.118095 9.212600 8.155017 34 H 5.102205 5.996357 5.841029 4.723056 3.529170 35 H 6.800774 8.069988 8.397526 7.540881 6.166315 36 H 2.928338 4.248928 5.272117 5.286893 4.290638 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245259 9.037395 8.658449 7.383522 6.400760 42 H 11.916863 12.912443 12.737795 11.527254 10.408363 43 H 11.054526 12.213335 12.313456 11.264024 10.001455 44 H 7.089030 8.246143 8.555588 7.777364 6.541484 45 H 5.419117 6.517986 6.812554 6.091515 4.901720 46 H 6.433544 7.420463 7.299718 6.144558 4.914755 47 H 6.774015 7.930237 8.086159 7.123682 5.812305 48 H 7.826135 8.928376 8.927829 7.816189 6.534727 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618993 5.602811 6.421541 7.185091 7.198463 33 H 3.146073 3.667084 4.075665 4.067801 3.593461 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335649 9.140596 10.510359 11.159327 10.518533 38 H 10.050165 10.625902 12.011050 12.843922 12.381459 39 H 8.135212 8.166989 9.449470 10.585179 10.568420 40 H 5.882170 6.108483 7.447417 8.458386 8.302545 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321366 3.651567 4.732845 5.438474 5.221475 47 H 4.004155 4.723185 5.635491 5.956700 5.402651 48 H 2.662884 3.187416 3.923986 4.232599 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464837 0.000000 33 H 3.094785 4.161744 0.000000 34 H 4.431292 5.021876 4.968840 0.000000 35 H 2.829145 7.117637 4.768023 3.475605 0.000000 36 H 7.850469 8.748190 8.540537 5.215072 5.204980 37 H 9.141708 8.398271 9.278357 5.632240 6.814785 38 H 11.035845 9.143778 10.905506 7.020982 8.938989 39 H 9.430116 7.381711 9.485192 5.010816 8.078690 40 H 7.114338 6.455633 7.563610 2.741073 5.624208 41 H 3.368866 5.263967 4.229944 3.170420 4.520192 42 H 3.389600 7.965395 4.834787 6.929700 6.060201 43 H 2.135722 7.988052 4.097728 6.552745 4.572315 44 H 2.805732 5.153782 2.678452 3.641382 2.557888 45 H 4.104095 4.598003 3.787160 2.554562 3.024521 46 H 4.246288 7.404451 6.242985 2.640669 3.062152 47 H 4.424730 8.586370 6.822066 3.872559 2.512544 48 H 3.062973 7.870786 5.724491 3.738020 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305627 0.000000 38 H 4.708096 2.456808 0.000000 39 H 6.301472 4.958980 4.305259 0.000000 40 H 4.763237 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802563 10.084113 7.318163 5.417786 42 H 11.087428 12.242468 13.915498 11.560505 9.477039 43 H 9.722761 11.166641 13.133744 11.533050 9.224062 44 H 6.024545 7.103962 9.055530 8.290741 6.096750 45 H 4.825718 5.525492 7.338705 6.660968 4.587048 46 H 5.803487 6.868663 8.445223 6.372328 4.036951 47 H 5.371178 6.958336 8.858523 7.543611 5.157144 48 H 6.700476 8.105887 9.917546 8.081702 5.697178 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772484 0.000000 46 H 3.490581 6.393718 6.056794 4.762206 4.403496 47 H 4.891596 6.870751 5.982615 4.904768 4.822387 48 H 3.550469 5.129572 4.542705 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693611131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000030 0.000008 -0.000014 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2966 2786. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 0.000000468 0.000000206 2 9 0.000000338 0.000000985 0.000000597 3 9 -0.000000231 0.000000556 0.000000005 4 8 -0.000000053 0.000000021 -0.000000056 5 7 0.000000613 -0.000000206 0.000000511 6 7 0.000000418 -0.000000351 0.000000321 7 7 0.000000957 -0.000000339 0.000000531 8 7 -0.000000004 -0.000000088 -0.000000109 9 7 -0.000000412 -0.000001979 -0.000001024 10 6 0.000000720 -0.000000646 0.000000385 11 6 0.000000594 -0.000000076 0.000000611 12 6 0.000000473 0.000000235 0.000000324 13 6 0.000000044 0.000000324 0.000000190 14 6 -0.000000102 0.000000488 0.000000062 15 6 -0.000000498 0.000000787 -0.000000121 16 6 -0.000000399 0.000000391 0.000000059 17 6 -0.000000086 0.000000080 -0.000000071 18 6 -0.000000154 -0.000000122 -0.000000212 19 6 -0.000000559 -0.000001510 -0.000001046 20 6 -0.000000199 -0.000000535 -0.000000478 21 6 -0.000000108 -0.000000782 -0.000000293 22 6 -0.000000144 -0.000001148 -0.000000543 23 6 -0.000000246 -0.000001331 -0.000000718 24 6 -0.000000410 -0.000001078 -0.000000594 25 6 -0.000000366 -0.000000682 -0.000000548 26 6 0.000000037 0.000000534 0.000000204 27 6 -0.000000077 0.000000433 0.000000082 28 6 -0.000000126 0.000000716 0.000000071 29 6 0.000000056 0.000000969 0.000000383 30 6 0.000000148 0.000001095 0.000000572 31 6 0.000000082 0.000000922 0.000000394 32 1 0.000000788 -0.000000918 0.000000345 33 1 0.000000752 0.000000283 0.000000699 34 1 -0.000000140 -0.000000110 -0.000000130 35 1 0.000000019 0.000000820 0.000000272 36 1 -0.000000099 0.000000031 -0.000000057 37 1 -0.000000020 -0.000000658 -0.000000212 38 1 -0.000000134 -0.000001274 -0.000000560 39 1 -0.000000549 -0.000001174 -0.000000876 40 1 -0.000000399 -0.000000557 -0.000000550 41 1 -0.000000209 0.000000202 -0.000000074 42 1 0.000000013 0.000001160 0.000000416 43 1 0.000000269 0.000001351 0.000000682 44 1 0.000000502 0.000000390 0.000000622 45 1 0.000000405 -0.000000016 0.000000297 46 1 -0.000000555 0.000000514 -0.000000302 47 1 -0.000000560 0.000000900 -0.000000179 48 1 -0.000000468 0.000000925 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000045 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -6.82D-11 DEPred=-1.98D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.28619302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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0.01488 -0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 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 0.000033 0.000004 NO Predicted change in Energy=-1.996421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996084 10.814596 2.800342 3 9 0 2.385673 9.362125 -0.037218 4 8 0 1.081142 8.426678 4.478196 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121022 10.930786 5.943349 7 7 0 2.693678 12.620083 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765183 4.212913 11.971176 10 6 0 3.042579 11.805242 5.581969 11 6 0 1.470625 12.207267 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365413 7.118364 3.455843 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032009 7.769080 19 6 0 2.980341 4.693058 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115292 6.360958 10.059321 22 6 0 0.815499 5.787401 10.908882 23 6 0 2.015231 5.282806 10.387686 24 6 0 2.268804 5.360811 9.012040 25 6 0 1.328256 5.933726 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334483 10.506833 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999155 11.859973 6.084398 33 1 0 0.817758 12.603234 3.506339 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069897 8.956928 37 1 0 -1.029185 6.767787 10.479553 38 1 0 0.623816 5.734978 11.975144 39 1 0 3.197293 4.970225 8.609490 40 1 0 1.519202 5.987898 7.105242 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941234 11.084640 4.838253 45 1 0 -0.252089 10.109414 6.148105 46 1 0 -0.484095 6.498937 3.637844 47 1 0 -2.259492 6.516009 3.635504 48 1 0 -1.365083 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880615 5.595564 2.843474 0.000000 6 N 5.929239 5.180980 6.188531 3.081977 1.348521 7 N 7.626374 5.322567 5.638298 4.493406 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683792 13.138452 9.005810 10.160634 10 C 7.209982 5.840115 6.162434 4.059587 2.080916 11 C 6.591079 4.015310 5.244003 3.806201 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239154 7.971782 9.161680 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695407 8.721527 10.825983 6.070223 7.045367 22 C 6.069392 9.946161 11.621583 6.956297 7.953970 23 C 6.759371 10.210736 11.200745 6.758588 7.995035 24 C 6.292598 9.301518 9.895112 5.600519 7.130577 25 C 4.977810 7.982464 8.958203 4.462488 6.107427 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706062 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996721 6.915253 6.805641 4.783534 3.123007 33 H 6.773496 3.408132 5.051727 4.296219 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419284 8.733947 11.357566 6.574320 7.300255 38 H 6.766167 10.809411 12.671115 7.978635 8.805127 39 H 7.118210 9.740330 9.732063 5.787291 7.454987 40 H 4.921870 7.361142 7.946754 3.611220 5.605497 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363314 2.554622 4.507585 5.765148 5.436252 44 H 4.147557 2.310565 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175837 47 H 3.462400 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877589 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174300 11.262324 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949250 0.000000 11 C 2.201494 1.321381 5.661940 11.333819 2.085491 12 C 2.431346 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286390 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924706 3.169297 10.357391 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980348 17 C 6.026520 8.034778 2.305407 7.756078 7.342361 18 C 5.239032 7.363627 1.377528 6.858529 6.544688 19 C 8.241478 10.387345 6.482332 1.162447 9.101378 20 C 5.627284 7.864354 2.461130 5.389824 6.850473 21 C 6.544131 8.796201 3.730672 4.829841 7.723928 22 C 7.267415 9.518136 4.875012 3.508292 8.339682 23 C 7.187698 9.398155 5.085758 2.591224 8.166550 24 C 6.361079 8.529347 4.248287 3.509031 7.341308 25 C 5.528309 7.723600 2.867694 4.831147 6.642099 26 C 4.020023 4.364045 4.422004 11.336531 4.649149 27 C 4.392775 4.472591 5.178353 11.502845 4.771726 28 C 5.477266 5.047314 6.527624 12.816203 5.617908 29 C 6.168902 5.503012 7.202512 13.906873 6.291072 30 C 5.910149 5.410802 6.683837 13.779425 6.198070 31 C 4.904461 4.860921 5.358900 12.560476 5.426620 32 H 2.100158 2.150233 6.354086 9.653311 1.081882 33 H 3.230263 2.148814 6.155128 12.277551 3.145609 34 H 3.250702 5.033353 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138534 36 H 6.896279 8.924537 3.349373 7.712749 8.196455 37 H 6.916033 9.122429 4.071973 5.633674 8.120440 38 H 8.100654 10.332434 5.833657 3.490685 9.141729 39 H 6.617776 8.672901 4.888206 3.492413 7.477116 40 H 5.113152 7.202292 2.520603 5.645557 6.203428 41 H 4.183824 4.542642 4.921151 10.694479 4.576752 42 H 7.116284 6.228519 8.275873 14.908415 7.115925 43 H 6.706929 6.081071 7.445289 14.692667 6.967130 44 H 3.259191 3.956116 4.080556 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957471 2.985757 9.629469 6.661375 47 H 6.633650 7.914395 3.468601 10.539657 7.738002 48 H 6.077375 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668398 4.379652 4.264191 3.667535 4.343078 19 C 10.372451 8.959368 8.919458 8.913839 9.256542 20 C 7.384572 5.359477 5.276393 4.929843 5.474044 21 C 8.377956 6.405274 6.523198 6.142311 6.763311 22 C 9.257162 7.483812 7.588855 7.339880 7.878809 23 C 9.254681 7.671060 7.620574 7.537463 7.927703 24 C 8.365474 6.824777 6.588369 6.593487 6.867885 25 C 7.388013 5.626401 5.333139 5.231902 5.558180 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668960 37 H 8.624007 6.561611 6.817068 6.309183 7.040486 38 H 10.097004 8.346864 8.551739 8.271209 8.857159 39 H 8.612312 7.280001 6.928635 7.069270 7.210607 40 H 6.834577 5.136158 4.614363 4.607186 4.787177 41 H 4.015232 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766100 7.943252 7.057132 8.899259 7.152621 33 H 5.721522 7.617198 7.213855 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377438 5.133836 5.001944 9.873144 6.122239 45 H 2.553699 3.920525 3.531729 8.119372 4.475503 46 H 2.763882 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480471 4.393011 9.429884 5.578909 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070782 9.022837 7.913539 6.703399 27 C 8.694178 9.600962 9.353258 8.130381 7.046298 28 C 10.076946 10.983912 10.711870 9.467197 8.407666 29 C 10.839562 11.846177 11.700406 10.510414 9.369543 30 C 10.323217 11.429821 11.446942 10.351618 9.121681 31 C 8.969770 10.100250 10.178810 9.135865 7.874093 32 H 7.935228 8.383760 8.106378 7.335141 6.827053 33 H 9.098250 10.062466 10.118080 9.212544 8.154964 34 H 5.102220 5.996368 5.841027 4.723038 3.529148 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245272 9.037405 8.658444 7.383500 6.400738 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054544 12.213349 12.313455 11.264008 10.001439 44 H 7.089069 8.246174 8.555593 7.777342 6.541461 45 H 5.419156 6.518017 6.812557 6.091491 4.901692 46 H 6.433539 7.420460 7.299724 6.144572 4.914771 47 H 6.773998 7.930225 8.086161 7.123699 5.812323 48 H 7.826132 8.928375 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185121 7.198488 33 H 3.146050 3.667044 4.075626 4.067774 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335681 9.140625 10.510388 11.159358 10.518565 38 H 10.050188 10.625923 12.011070 12.843944 12.381482 39 H 8.135180 8.166955 9.449437 10.585147 10.568390 40 H 5.882133 6.108443 7.447380 8.458351 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117635 4.768028 3.475603 0.000000 36 H 7.850474 8.748181 8.540562 5.215073 5.204980 37 H 9.141742 8.398330 9.278434 5.632267 6.814799 38 H 11.035869 9.143815 10.905558 7.021001 8.938997 39 H 9.430087 7.381578 9.485102 5.010786 8.078681 40 H 7.114304 6.455505 7.563517 2.741024 5.624198 41 H 3.368866 5.263985 4.229900 3.170420 4.520191 42 H 3.389600 7.965428 4.834761 6.929700 6.060202 43 H 2.135722 7.988078 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404448 6.242960 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456806 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763253 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084131 7.318127 5.417743 42 H 11.087429 12.242498 13.915519 11.560473 9.477005 43 H 9.722765 11.166675 13.133768 11.533022 9.224032 44 H 6.024566 7.104028 9.055576 8.290699 6.096700 45 H 4.825731 5.525558 7.338752 6.660924 4.586990 46 H 5.803482 6.868652 8.445216 6.372350 4.036980 47 H 5.371166 6.958308 8.858502 7.543639 5.157181 48 H 6.700470 8.105881 9.917542 8.081716 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056788 4.762208 4.403496 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129568 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697043071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000031 -0.000008 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1350 736. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000000495 0.000000087 2 9 0.000000259 0.000001009 0.000000599 3 9 -0.000000253 0.000000579 0.000000010 4 8 -0.000000115 0.000000036 -0.000000103 5 7 0.000000333 0.000000113 0.000000196 6 7 0.000000897 -0.000000738 0.000000543 7 7 0.000000468 -0.000000508 0.000000654 8 7 -0.000000178 0.000000021 -0.000000194 9 7 -0.000000394 -0.000001972 -0.000001000 10 6 0.000000748 -0.000000443 0.000000281 11 6 0.000001096 0.000000209 0.000000505 12 6 0.000000228 -0.000000014 0.000000411 13 6 0.000000085 0.000000289 0.000000133 14 6 -0.000000137 0.000000597 0.000000150 15 6 -0.000000425 0.000000707 -0.000000135 16 6 -0.000000145 0.000000393 -0.000000123 17 6 -0.000000070 0.000000089 -0.000000055 18 6 -0.000000212 -0.000000247 0.000000017 19 6 -0.000000551 -0.000001576 -0.000001055 20 6 -0.000000214 -0.000000546 -0.000000293 21 6 -0.000000105 -0.000000730 -0.000000380 22 6 -0.000000077 -0.000001123 -0.000000580 23 6 -0.000000328 -0.000001275 -0.000000654 24 6 -0.000000439 -0.000001107 -0.000000679 25 6 -0.000000311 -0.000000781 -0.000000526 26 6 0.000000056 0.000000581 0.000000247 27 6 -0.000000086 0.000000471 0.000000045 28 6 -0.000000076 0.000000642 0.000000192 29 6 0.000000004 0.000001005 0.000000367 30 6 0.000000175 0.000001108 0.000000461 31 6 0.000000200 0.000000889 0.000000469 32 1 0.000000730 -0.000000938 0.000000336 33 1 0.000000742 0.000000191 0.000000790 34 1 -0.000000125 -0.000000098 -0.000000141 35 1 -0.000000007 0.000000773 0.000000285 36 1 -0.000000009 0.000000018 -0.000000019 37 1 0.000000006 -0.000000578 -0.000000231 38 1 -0.000000104 -0.000001228 -0.000000551 39 1 -0.000000569 -0.000001227 -0.000000875 40 1 -0.000000460 -0.000000575 -0.000000593 41 1 -0.000000190 0.000000208 -0.000000101 42 1 0.000000016 0.000001157 0.000000417 43 1 0.000000254 0.000001352 0.000000695 44 1 0.000000520 0.000000408 0.000000530 45 1 0.000000398 0.000000012 0.000000417 46 1 -0.000000595 0.000000511 -0.000000320 47 1 -0.000000581 0.000000905 -0.000000171 48 1 -0.000000470 0.000000939 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000067 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 9.55D-12 DEPred=-2.00D-11 R=-4.78D-01 Trust test=-4.78D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.84887701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09301 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11291 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00001 -0.00001 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00001 -0.00001 0.04395 D14 -1.56238 0.00000 0.00000 0.00002 0.00002 -1.56236 D15 2.57519 0.00000 0.00000 0.00003 0.00003 2.57522 D16 0.53494 0.00000 0.00000 0.00003 0.00003 0.53497 D17 1.53884 0.00000 0.00000 0.00003 0.00003 1.53887 D18 -0.60677 0.00000 0.00000 0.00003 0.00003 -0.60674 D19 -2.64702 0.00000 0.00000 0.00003 0.00003 -2.64699 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 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0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.051135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976220 6.694762 2 9 0 -1.996082 10.814584 2.800341 3 9 0 2.385694 9.362150 -0.037207 4 8 0 1.081150 8.426674 4.478197 5 7 0 1.112101 11.203160 5.091037 6 7 0 2.121029 10.930791 5.943321 7 7 0 2.693626 12.620135 4.554220 8 7 0 -0.489476 7.380921 6.490346 9 7 0 3.765166 4.212884 11.971176 10 6 0 3.042562 11.805274 5.581947 11 6 0 1.470575 12.207304 4.271794 12 6 0 -0.110448 10.433794 5.115700 13 6 0 -0.055375 9.193662 4.183585 14 6 0 -1.352713 8.342365 4.378581 15 6 0 -1.365394 7.118350 3.455838 16 6 0 -1.475684 7.893876 5.808067 17 6 0 -2.183912 7.277341 8.050173 18 6 0 -0.864556 7.032006 7.769078 19 6 0 2.980328 4.693035 11.260706 20 6 0 0.123025 6.437687 8.679481 21 6 0 -0.115257 6.361031 10.059330 22 6 0 0.815530 5.787468 10.908892 23 6 0 2.015222 5.282789 10.387686 24 6 0 2.268763 5.360719 9.012030 25 6 0 1.328219 5.933641 8.171142 26 6 0 0.068235 9.646935 2.734249 27 6 0 1.184644 9.290394 1.977409 28 6 0 1.298782 9.721243 0.664976 29 6 0 0.334496 10.506845 0.054052 30 6 0 -0.784000 10.869555 0.796809 31 6 0 -0.896209 10.438664 2.108271 32 1 0 3.999146 11.860010 6.084360 33 1 0 0.817686 12.603278 3.506380 34 1 0 0.899811 7.981500 5.328986 35 1 0 -2.211586 8.976495 4.141962 36 1 0 -2.733920 7.069909 8.956930 37 1 0 -1.029117 6.767928 10.479567 38 1 0 0.623876 5.735106 11.975162 39 1 0 3.197221 4.970069 8.609473 40 1 0 1.519137 5.987757 7.105223 41 1 0 1.957988 8.676802 2.422376 42 1 0 0.457853 10.824875 -0.975031 43 1 0 -1.571146 11.482239 0.371400 44 1 0 -0.941248 11.084619 4.838263 45 1 0 -0.252084 10.109400 6.148110 46 1 0 -0.484075 6.498926 3.637845 47 1 0 -2.259472 6.515993 3.635493 48 1 0 -1.365057 7.426609 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915332 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440870 3.880603 5.595555 2.843484 0.000000 6 N 5.929242 5.180968 6.188489 3.081970 1.348521 7 N 7.626356 5.322544 5.638306 4.493437 2.190254 8 N 2.553723 5.260802 7.402757 2.758479 4.374085 9 N 9.342940 12.683794 13.138460 9.005815 10.160660 10 C 7.209979 5.840097 6.162403 4.059598 2.080916 11 C 6.591054 4.015290 5.244028 3.806233 1.344607 12 C 4.083900 3.010233 5.825083 2.419679 1.444700 13 C 4.031215 2.882204 4.878759 1.402410 2.494905 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712606 3.806520 5.595235 2.956773 5.049507 16 C 1.734743 4.224661 7.157743 2.930840 4.261703 17 C 1.713114 6.333096 9.520159 4.973993 5.918804 18 C 2.540691 6.346384 8.771076 4.069492 5.336440 19 C 8.183346 11.567878 12.239161 7.971786 9.161704 20 C 3.979761 7.629688 9.468516 4.746037 6.046895 21 C 4.695409 8.721500 10.825965 6.070199 7.045321 22 C 6.069393 9.946138 11.621568 6.956278 7.953937 23 C 6.759368 10.210735 11.200751 6.758592 7.995055 24 C 6.292594 9.301538 9.895140 5.600549 7.130649 25 C 4.977806 7.982486 8.958232 4.462522 6.107502 26 C 5.260601 2.372589 3.623905 2.357199 3.010970 27 C 6.418347 3.621795 2.346560 2.647766 3.654943 28 C 7.588036 4.075698 1.342902 4.032856 4.671289 29 C 7.834916 3.615025 2.350759 4.945468 5.144000 30 C 6.921810 2.342287 3.607605 4.795734 4.706048 31 C 5.601519 1.352775 4.066060 3.684372 3.676228 32 H 7.996726 6.915234 6.805594 4.783540 3.123007 33 H 6.773458 3.408109 5.051789 4.296261 2.134982 34 H 4.098490 4.775627 5.736730 0.977193 3.237403 35 H 2.843253 2.285817 6.224883 3.355214 4.111651 36 H 2.447843 7.243658 10.599968 6.037766 6.842570 37 H 4.419288 8.733897 11.357528 6.574276 7.300161 38 H 6.766170 10.809376 12.671087 7.978604 8.805064 39 H 7.118205 9.740368 9.732112 5.787341 7.455101 40 H 4.921862 7.361185 7.946807 3.611290 5.605627 41 H 6.555468 4.510836 2.588857 2.248957 3.770910 42 H 8.868623 4.502815 2.595313 5.989788 6.112963 43 H 7.363306 2.554621 4.507585 5.765148 5.436237 44 H 4.147523 2.310567 6.148629 3.359228 2.072242 45 H 3.493714 3.840100 6.765677 2.719869 2.043211 46 H 4.204668 4.648923 5.471711 2.621513 5.175843 47 H 3.462418 4.386883 6.570152 3.939621 5.954464 48 H 4.608783 3.468561 4.877592 3.357374 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440219 6.428848 0.000000 9 N 9.174339 11.262385 7.627446 0.000000 10 C 1.320809 1.357195 5.733705 9.949311 0.000000 11 C 2.201495 1.321381 5.661955 11.333860 2.085490 12 C 2.431348 3.599747 3.369472 10.035819 3.469844 13 C 3.294089 4.408525 2.965741 10.002562 4.286390 14 C 4.606000 5.890927 2.475702 10.044540 5.723484 15 C 5.733884 6.924719 3.169292 10.357382 6.776257 16 C 4.709297 6.425947 1.304314 8.888201 5.980360 17 C 6.026528 8.034769 2.305408 7.756075 7.342367 18 C 5.239048 7.363637 1.377528 6.858527 6.544707 19 C 8.241516 10.387400 6.482331 1.162447 9.101436 20 C 5.627306 7.864378 2.461130 5.389823 6.850504 21 C 6.544097 8.796161 3.730665 4.829841 7.723895 22 C 7.267393 9.518112 4.875006 3.508292 8.339665 23 C 7.187732 9.398202 5.085757 2.591224 8.166600 24 C 6.361171 8.529460 4.248292 3.509031 7.341425 25 C 5.528403 7.723708 2.867701 4.831146 6.642211 26 C 4.019999 4.364046 4.422004 11.336535 4.649132 27 C 4.392741 4.472601 5.178355 11.502851 4.771705 28 C 5.477228 5.047315 6.527626 12.816210 5.617878 29 C 6.168867 5.502999 7.202514 13.906879 6.291037 30 C 5.910121 5.410781 6.683837 13.779429 6.198039 31 C 4.904439 4.860905 5.358900 12.560480 5.426597 32 H 2.100158 2.150233 6.354116 9.653387 1.081882 33 H 3.230263 2.148814 6.155138 12.277586 3.145609 34 H 3.250707 5.033386 1.907765 8.156679 4.390515 35 H 5.082885 6.124310 3.320606 10.941213 6.138535 36 H 6.896287 8.924524 3.349372 7.712741 8.196459 37 H 6.915950 9.122329 4.071960 5.633675 8.120351 38 H 8.100599 10.332370 5.833649 3.490684 9.141673 39 H 6.617912 8.673073 4.888214 3.492412 7.477289 40 H 5.113303 7.202464 2.520616 5.645557 6.203603 41 H 4.183791 4.542665 4.921155 10.694486 4.576738 42 H 7.116247 6.228504 8.275874 14.908421 7.115887 43 H 6.706904 6.081042 7.445288 14.692670 6.967097 44 H 3.259195 3.956108 4.080546 10.965835 4.116205 45 H 2.519580 4.185866 2.760087 9.209522 3.748495 46 H 5.634111 6.957494 2.985750 9.629457 6.661383 47 H 6.633649 7.914405 3.468599 10.539649 7.738006 48 H 6.077361 6.932110 4.175954 11.318642 6.976898 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379104 1.552353 0.000000 14 C 4.787495 2.541779 1.563911 0.000000 15 C 5.882682 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965539 2.519060 1.503228 2.479231 17 C 7.206661 4.782633 4.811804 3.912257 4.669386 18 C 6.668399 4.379641 4.264187 3.667534 4.343079 19 C 10.372487 8.959370 8.919461 8.913837 9.256534 20 C 7.384584 5.359470 5.276391 4.929842 5.474043 21 C 8.377908 6.405224 6.523171 6.142303 6.763319 22 C 9.257130 7.483773 7.588833 7.339873 7.878813 23 C 9.254711 7.671060 7.620575 7.537461 7.927696 24 C 8.365564 6.824816 6.588394 6.593492 6.867869 25 C 7.388100 5.626443 5.333167 5.231908 5.558163 26 C 3.299408 2.514435 1.523585 2.534724 2.994950 27 C 3.722139 3.582387 2.532631 3.619747 3.661451 28 C 4.383965 4.722564 3.806927 4.766822 4.654224 29 C 4.687385 5.081692 4.350804 5.121835 5.093493 30 C 4.352953 4.392765 3.848346 4.420319 4.634652 31 C 3.662046 3.108387 2.562023 3.123648 3.613940 32 H 3.130444 4.456586 5.211669 6.627662 7.626975 33 H 1.081165 2.856222 3.584177 4.860735 5.903628 34 H 4.393273 2.660801 1.921889 2.471306 3.063472 35 H 4.900336 2.736177 2.167520 1.093514 2.153952 36 H 8.125337 5.740503 5.871095 4.948551 5.668970 37 H 8.623904 6.561524 6.817019 6.309167 7.040500 38 H 10.096936 8.346803 8.551705 8.271199 8.857169 39 H 8.612452 7.280069 6.928679 7.069280 7.210583 40 H 6.834723 5.136243 4.614421 4.607198 4.787146 41 H 4.015266 3.823538 2.724450 3.859964 3.813355 42 H 5.519591 6.129675 5.434664 6.172695 6.057652 43 H 4.999085 5.073584 4.697649 5.095491 5.347862 44 H 2.719962 1.091225 2.188400 2.810796 4.221646 45 H 3.299896 1.091403 2.176379 2.732220 4.175424 46 H 6.066970 4.219815 2.782663 2.168291 1.092490 47 H 6.834409 4.707280 3.511177 2.170260 1.092926 48 H 5.862725 4.236945 2.827070 2.173484 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735160 6.607234 5.696085 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719493 3.025834 2.501382 3.715933 1.402368 22 C 5.975369 4.403255 3.772267 2.451103 2.423349 23 C 6.322745 5.203358 4.267316 1.428777 2.798600 24 C 5.541041 4.942157 3.762421 2.451260 2.423765 25 C 4.157946 3.762343 2.485221 3.716716 1.401771 26 C 3.860733 6.240688 5.749561 10.282115 6.756335 27 C 4.868424 7.230354 6.545454 10.513791 7.360893 28 C 6.122770 8.523083 7.898120 11.848206 8.740506 29 C 6.573663 8.983876 8.545985 12.899221 9.539434 30 C 5.869055 8.214320 7.959009 12.720563 9.088492 31 C 4.527718 6.852616 6.606895 11.480717 7.760636 32 H 6.766115 7.943267 7.057159 8.899331 7.152661 33 H 5.721518 7.617168 7.213848 11.286210 8.078245 34 H 2.424906 4.172534 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603752 2.939186 37 H 4.825981 2.737702 2.728290 4.581595 2.162591 38 H 6.863053 5.066330 4.646345 2.673804 3.406755 39 H 6.183248 5.881574 4.632049 2.674478 3.407269 40 H 3.779531 4.033427 2.685731 4.591234 2.151710 41 H 4.885281 7.126424 6.265726 9.748418 6.894352 42 H 7.638045 10.050782 9.622581 13.916738 10.609860 43 H 6.514815 8.776116 8.661956 13.615660 9.866202 44 H 3.377423 5.133805 5.001923 9.873140 6.122224 45 H 2.553698 3.920506 3.531716 8.119369 4.475492 46 H 2.763881 4.792078 4.182825 8.565708 5.078427 47 H 2.689418 4.480487 4.393016 9.429876 5.578911 48 H 3.434331 5.703760 5.399355 10.233991 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030420 9.070763 9.022839 7.913564 6.703426 27 C 8.694157 9.600944 9.353262 8.130409 7.046328 28 C 10.076925 10.983895 10.711874 9.467224 8.407694 29 C 10.839540 11.846158 11.700409 10.510440 9.369569 30 C 10.323193 11.429801 11.446944 10.351642 9.121705 31 C 8.969745 10.100229 10.178811 9.135888 7.874117 32 H 7.935205 8.383752 8.106442 7.335275 6.827178 33 H 9.098196 10.062428 10.118103 9.212625 8.155041 34 H 5.102199 5.996352 5.841029 4.723063 3.529180 35 H 6.800771 8.069986 8.397525 7.540883 6.166317 36 H 2.928342 4.248930 5.272116 5.286889 4.290634 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245253 9.037390 8.658450 7.383530 6.400770 42 H 11.916857 12.912437 12.737796 11.527262 10.408371 43 H 11.054518 12.213328 12.313456 11.264031 10.001462 44 H 7.089012 8.246128 8.555586 7.777373 6.541494 45 H 5.419100 6.517971 6.812551 6.091525 4.901732 46 H 6.433546 7.420464 7.299714 6.144550 4.914747 47 H 6.774021 7.930242 8.086156 7.123673 5.812296 48 H 7.826135 8.928376 8.927826 7.816184 6.534722 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386051 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618986 5.602802 6.421527 7.185076 7.198450 33 H 3.146081 3.667098 4.075679 4.067809 3.593462 34 H 3.193408 3.609349 4.993884 5.875532 5.631760 35 H 2.762015 4.039580 4.996676 5.053268 4.100211 36 H 7.294854 8.306589 9.594205 10.024417 9.210162 37 H 8.335635 9.140583 10.510346 11.159314 10.518519 38 H 10.050155 10.625893 12.011040 12.843912 12.381449 39 H 8.135225 8.167003 9.449484 10.585192 10.568433 40 H 5.882186 6.108500 7.447433 8.458400 8.302559 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740961 3.990381 4.928778 4.984979 4.050226 45 H 3.459902 4.486613 5.711445 6.135110 5.431132 46 H 3.321369 3.651570 4.732848 5.438478 5.221479 47 H 4.004155 4.723186 5.635492 5.956701 5.402652 48 H 2.662885 3.187417 3.923987 4.232602 3.845223 31 32 33 34 35 31 C 0.000000 32 H 6.464828 0.000000 33 H 3.094785 4.161744 0.000000 34 H 4.431292 5.021883 4.968850 0.000000 35 H 2.829144 7.117637 4.768019 3.475605 0.000000 36 H 7.850467 8.748195 8.540525 5.215072 5.204980 37 H 9.141694 8.398248 9.278325 5.632229 6.814781 38 H 11.035835 9.143766 10.905485 7.020974 8.938985 39 H 9.430128 7.381772 9.485231 5.010828 8.078693 40 H 7.114352 6.455692 7.563651 2.741093 5.624212 41 H 3.368866 5.263959 4.229961 3.170420 4.520192 42 H 3.389600 7.965379 4.834795 6.929700 6.060201 43 H 2.135722 7.988039 4.097724 6.552745 4.572314 44 H 2.805734 5.153783 2.678447 3.641381 2.557886 45 H 4.104096 4.598005 3.787158 2.554561 3.024525 46 H 4.246291 7.404453 6.242994 2.640667 3.062152 47 H 4.424731 8.586372 6.822068 3.872557 2.512544 48 H 3.062975 7.870783 5.724497 3.738018 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305638 0.000000 38 H 4.708101 2.456809 0.000000 39 H 6.301467 4.958980 4.305259 0.000000 40 H 4.763231 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802552 10.084104 7.318178 5.417805 42 H 11.087427 12.242455 13.915488 11.560518 9.477053 43 H 9.722758 11.166627 13.133733 11.533062 9.224075 44 H 6.024533 7.103933 9.055509 8.290758 6.096771 45 H 4.825712 5.525463 7.338685 6.660986 4.587072 46 H 5.803490 6.868668 8.445225 6.372317 4.036937 47 H 5.371184 6.958347 8.858530 7.543597 5.157127 48 H 6.700480 8.105889 9.917547 8.081694 5.697170 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984925 4.528547 0.000000 45 H 4.562658 7.194098 6.082350 1.772484 0.000000 46 H 3.490584 6.393722 6.056797 4.762205 4.403495 47 H 4.891597 6.870753 5.982616 4.904765 4.822388 48 H 3.550469 5.129574 4.542708 4.412414 4.735869 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303843 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9692802949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000043 0.000012 -0.000020 Rot= 1.000000 -0.000001 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 804. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3292 3009. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 0.000000467 0.000000244 2 9 0.000000359 0.000000977 0.000000593 3 9 -0.000000219 0.000000550 -0.000000002 4 8 -0.000000042 0.000000016 -0.000000038 5 7 0.000000667 -0.000000353 0.000000648 6 7 0.000000256 -0.000000207 0.000000179 7 7 0.000001192 -0.000000260 0.000000534 8 7 0.000000020 -0.000000089 -0.000000124 9 7 -0.000000444 -0.000001964 -0.000001055 10 6 0.000000698 -0.000000711 0.000000415 11 6 0.000000415 -0.000000213 0.000000671 12 6 0.000000568 0.000000327 0.000000317 13 6 0.000000024 0.000000363 0.000000202 14 6 -0.000000093 0.000000472 0.000000047 15 6 -0.000000515 0.000000797 -0.000000125 16 6 -0.000000390 0.000000340 0.000000174 17 6 -0.000000110 0.000000079 -0.000000067 18 6 -0.000000149 -0.000000076 -0.000000333 19 6 -0.000000468 -0.000001551 -0.000000959 20 6 -0.000000195 -0.000000532 -0.000000519 21 6 -0.000000150 -0.000000779 -0.000000245 22 6 -0.000000199 -0.000001134 -0.000000523 23 6 -0.000000209 -0.000001356 -0.000000708 24 6 -0.000000407 -0.000001062 -0.000000630 25 6 -0.000000359 -0.000000659 -0.000000610 26 6 0.000000026 0.000000519 0.000000185 27 6 -0.000000091 0.000000428 0.000000106 28 6 -0.000000136 0.000000730 0.000000049 29 6 0.000000058 0.000000964 0.000000382 30 6 0.000000142 0.000001089 0.000000599 31 6 0.000000076 0.000000919 0.000000390 32 1 0.000000808 -0.000000908 0.000000349 33 1 0.000000725 0.000000327 0.000000635 34 1 -0.000000145 -0.000000113 -0.000000132 35 1 0.000000025 0.000000828 0.000000264 36 1 -0.000000116 0.000000035 -0.000000061 37 1 -0.000000024 -0.000000677 -0.000000217 38 1 -0.000000150 -0.000001283 -0.000000547 39 1 -0.000000532 -0.000001163 -0.000000889 40 1 -0.000000396 -0.000000548 -0.000000524 41 1 -0.000000212 0.000000201 -0.000000070 42 1 0.000000012 0.000001161 0.000000412 43 1 0.000000270 0.000001352 0.000000678 44 1 0.000000507 0.000000382 0.000000643 45 1 0.000000413 -0.000000018 0.000000243 46 1 -0.000000550 0.000000517 -0.000000299 47 1 -0.000000558 0.000000896 -0.000000182 48 1 -0.000000469 0.000000918 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000072 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.59D-11 DEPred=-4.05D-11 R=-6.40D-01 Trust test=-6.40D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.09969138D-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: 0.46620 0.53380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 -0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 -0.00000 0.00000 -0.00000 2.54834 R8 2.54094 0.00000 -0.00000 0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 0.00000 2.93352 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R31 2.77562 0.00000 -0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 -0.00000 0.00000 -0.00000 2.64896 R35 2.61650 0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 -0.00000 0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 -0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 -0.00000 0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61725 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.716118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694764 2 9 0 -1.996083 10.814590 2.800341 3 9 0 2.385683 9.362136 -0.037212 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112108 11.203155 5.091038 6 7 0 2.121024 10.930789 5.943337 7 7 0 2.693654 12.620107 4.554217 8 7 0 -0.489478 7.380928 6.490348 9 7 0 3.765175 4.212899 11.971175 10 6 0 3.042570 11.805257 5.581959 11 6 0 1.470602 12.207284 4.271784 12 6 0 -0.110447 10.433799 5.115698 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352717 8.342372 4.378584 15 6 0 -1.365404 7.118357 3.455841 16 6 0 -1.475687 7.893882 5.808070 17 6 0 -2.183916 7.277338 8.050173 18 6 0 -0.864558 7.032008 7.769079 19 6 0 2.980335 4.693047 11.260706 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360993 10.059325 22 6 0 0.815514 5.787433 10.908887 23 6 0 2.015227 5.282798 10.387686 24 6 0 2.268784 5.360767 9.012035 25 6 0 1.328238 5.933686 8.171148 26 6 0 0.068230 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721235 0.664972 29 6 0 0.334490 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999150 11.859991 6.084382 33 1 0 0.817724 12.603254 3.506358 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733924 7.069903 8.956929 37 1 0 -1.029152 6.767854 10.479560 38 1 0 0.623845 5.735039 11.975152 39 1 0 3.197259 4.970151 8.609481 40 1 0 1.519171 5.987831 7.105233 41 1 0 1.957979 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371398 44 1 0 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6.333101 9.520159 4.973994 5.918809 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567878 12.239157 7.971784 9.161691 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721514 10.825974 6.070211 7.045345 22 C 6.069393 9.946150 11.621576 6.956288 7.953954 23 C 6.759370 10.210736 11.200747 6.758590 7.995044 24 C 6.292596 9.301527 9.895125 5.600533 7.130611 25 C 4.977808 7.982475 8.958216 4.462504 6.107463 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795735 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996722 6.915244 6.805620 4.783537 3.123007 33 H 6.773478 3.408121 5.051755 4.296238 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599967 6.037767 6.842576 37 H 4.419286 8.733924 11.357548 6.574299 7.300210 38 H 6.766169 10.809395 12.671101 7.978620 8.805097 39 H 7.118207 9.740348 9.732086 5.787315 7.455041 40 H 4.921866 7.361162 7.946779 3.611253 5.605559 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436245 44 H 4.147540 2.310566 6.148627 3.359228 2.072243 45 H 3.493720 3.840096 6.765679 2.719870 2.043210 46 H 4.204664 4.648920 5.471705 2.621514 5.175840 47 H 3.462409 4.386882 6.570149 3.939621 5.954464 48 H 4.608778 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428835 0.000000 9 N 9.174318 11.262352 7.627446 0.000000 10 C 1.320809 1.357195 5.733692 9.949278 0.000000 11 C 2.201495 1.321381 5.661947 11.333838 2.085490 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294093 4.408520 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924712 3.169294 10.357386 6.776256 16 C 4.709292 6.425943 1.304314 8.888202 5.980353 17 C 6.026522 8.034773 2.305407 7.756076 7.342363 18 C 5.239039 7.363631 1.377528 6.858528 6.544697 19 C 8.241496 10.387370 6.482331 1.162447 9.101405 20 C 5.627294 7.864365 2.461130 5.389823 6.850487 21 C 6.544114 8.796181 3.730669 4.829841 7.723911 22 C 7.267404 9.518123 4.875009 3.508292 8.339673 23 C 7.187714 9.398177 5.085758 2.591224 8.166573 24 C 6.361122 8.529400 4.248289 3.509031 7.341363 25 C 5.528353 7.723651 2.867697 4.831146 6.642152 26 C 4.020012 4.364045 4.422004 11.336533 4.649141 27 C 4.392760 4.472595 5.178354 11.502847 4.771716 28 C 5.477249 5.047314 6.527625 12.816205 5.617895 29 C 6.168886 5.503006 7.202513 13.906875 6.291056 30 C 5.910137 5.410793 6.683837 13.779427 6.198056 31 C 4.904451 4.860913 5.358900 12.560478 5.426610 32 H 2.100158 2.150233 6.354100 9.653346 1.081882 33 H 3.230263 2.148814 6.155133 12.277567 3.145609 34 H 3.250705 5.033368 1.907763 8.156677 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896282 8.924530 3.349373 7.712745 8.196456 37 H 6.915993 9.122381 4.071967 5.633674 8.120397 38 H 8.100627 10.332403 5.833653 3.490685 9.141701 39 H 6.617840 8.672982 4.888210 3.492413 7.477198 40 H 5.113224 7.202373 2.520609 5.645557 6.203511 41 H 4.183809 4.542652 4.921152 10.694482 4.576745 42 H 7.116267 6.228512 8.275873 14.908417 7.115908 43 H 6.706918 6.081057 7.445289 14.692668 6.967115 44 H 3.259193 3.956113 4.080552 10.965836 4.116205 45 H 2.519574 4.185867 2.760088 9.209524 3.748492 46 H 5.634114 6.957481 2.985754 9.629463 6.661378 47 H 6.633650 7.914399 3.468600 10.539653 7.738004 48 H 6.077369 6.932106 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206670 4.782643 4.811807 3.912257 4.669381 18 C 6.668398 4.379647 4.264189 3.667534 4.343078 19 C 10.372467 8.959369 8.919459 8.913838 9.256538 20 C 7.384577 5.359474 5.276392 4.929842 5.474043 21 C 8.377933 6.405250 6.523185 6.142308 6.763315 22 C 9.257147 7.483794 7.588844 7.339877 7.878811 23 C 9.254695 7.671060 7.620574 7.537462 7.927699 24 C 8.365516 6.824796 6.588381 6.593489 6.867877 25 C 7.388054 5.626421 5.333152 5.231905 5.558172 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722126 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626975 33 H 1.081165 2.856223 3.584165 4.860732 5.903617 34 H 4.393257 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125349 5.740513 5.871098 4.948550 5.668965 37 H 8.623958 6.561569 6.817044 6.309176 7.040493 38 H 10.096971 8.346835 8.551722 8.271204 8.857163 39 H 8.612378 7.280034 6.928656 7.069274 7.210595 40 H 6.834646 5.136199 4.614391 4.607192 4.787162 41 H 4.015247 3.823539 2.724450 3.859963 3.813353 42 H 5.519589 6.129675 5.434664 6.172694 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282113 6.756335 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869055 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852619 6.606897 11.480716 7.760637 32 H 6.766107 7.943258 7.057144 8.899292 7.152639 33 H 5.721520 7.617183 7.213851 11.286194 8.078242 34 H 2.424905 4.172534 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737695 2.728291 4.581594 2.162592 38 H 6.863056 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776119 8.661958 13.615659 9.866203 44 H 3.377431 5.133821 5.001934 9.873142 6.122232 45 H 2.553698 3.920515 3.531722 8.119371 4.475498 46 H 2.763881 4.792075 4.182826 8.565713 5.078428 47 H 2.689416 4.480479 4.393013 9.429880 5.578910 48 H 3.434331 5.703757 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022838 7.913551 6.703411 27 C 8.694167 9.600953 9.353260 8.130394 7.046312 28 C 10.076936 10.983903 10.711871 9.467209 8.407679 29 C 10.839552 11.846168 11.700407 10.510426 9.369555 30 C 10.323206 11.429811 11.446943 10.351629 9.121692 31 C 8.969758 10.100239 10.178810 9.135876 7.874104 32 H 7.935216 8.383755 8.106407 7.335204 6.827112 33 H 9.098225 10.062448 10.118091 9.212582 8.155000 34 H 5.102210 5.996360 5.841028 4.723050 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928337 4.248927 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037398 8.658446 7.383514 6.400752 42 H 11.916868 12.912446 12.737793 11.527248 10.408357 43 H 11.054532 12.213339 12.313455 11.264019 10.001450 44 H 7.089042 8.246152 8.555589 7.777357 6.541477 45 H 5.419129 6.517996 6.812555 6.091507 4.901711 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930233 8.086158 7.123686 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602819 6.421550 7.185101 7.198471 33 H 3.146064 3.667069 4.075649 4.067790 3.593455 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050172 10.625908 12.011056 12.843929 12.381466 39 H 8.135201 8.166977 9.449458 10.585168 10.568410 40 H 5.882158 6.108470 7.447405 8.458374 8.302534 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321364 3.651564 4.732842 5.438471 5.221473 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662883 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021873 4.968832 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850470 8.748186 8.540544 5.215072 5.204980 37 H 9.141719 8.398290 9.278383 5.632249 6.814790 38 H 11.035853 9.143790 10.905523 7.020988 8.938991 39 H 9.430106 7.381670 9.485163 5.010806 8.078687 40 H 7.114327 6.455594 7.563580 2.741057 5.624205 41 H 3.368866 5.263974 4.229927 3.170420 4.520192 42 H 3.389600 7.965406 4.834776 6.929700 6.060201 43 H 2.135722 7.988060 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678457 3.641382 2.557889 45 H 4.104095 4.598001 3.787163 2.554563 3.024519 46 H 4.246287 7.404450 6.242975 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872558 2.512545 48 H 3.062972 7.870789 5.724484 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802572 10.084118 7.318151 5.417772 42 H 11.087428 12.242477 13.915504 11.560494 9.477028 43 H 9.722762 11.166652 13.133751 11.533041 9.224052 44 H 6.024550 7.103983 9.055544 8.290727 6.096734 45 H 4.825721 5.525513 7.338720 6.660954 4.587029 46 H 5.803486 6.868660 8.445220 6.372333 4.036959 47 H 5.371175 6.958327 8.858515 7.543618 5.157154 48 H 6.700475 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194097 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822386 48 H 3.550469 5.129571 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695343477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000023 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2450 1406. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1615 1397. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 0.000000506 0.000000123 2 9 0.000000309 0.000000995 0.000000591 3 9 -0.000000234 0.000000565 -0.000000002 4 8 -0.000000109 0.000000035 -0.000000068 5 7 0.000000636 0.000000024 0.000000366 6 7 0.000000567 -0.000000503 0.000000326 7 7 0.000000709 -0.000000275 0.000000442 8 7 -0.000000144 -0.000000053 -0.000000054 9 7 -0.000000433 -0.000001960 -0.000001039 10 6 0.000000715 -0.000000735 0.000000520 11 6 0.000000674 -0.000000066 0.000000594 12 6 0.000000392 0.000000151 0.000000379 13 6 0.000000081 0.000000332 0.000000151 14 6 -0.000000121 0.000000549 0.000000086 15 6 -0.000000459 0.000000740 -0.000000136 16 6 -0.000000215 0.000000369 0.000000003 17 6 -0.000000003 0.000000063 -0.000000056 18 6 -0.000000106 -0.000000183 -0.000000170 19 6 -0.000000351 -0.000001666 -0.000000865 20 6 -0.000000236 -0.000000527 -0.000000402 21 6 -0.000000109 -0.000000741 -0.000000406 22 6 -0.000000236 -0.000001077 -0.000000521 23 6 -0.000000354 -0.000001262 -0.000000748 24 6 -0.000000428 -0.000001070 -0.000000794 25 6 -0.000000393 -0.000000711 -0.000000527 26 6 0.000000050 0.000000551 0.000000212 27 6 -0.000000114 0.000000460 0.000000092 28 6 -0.000000090 0.000000664 0.000000151 29 6 0.000000025 0.000000995 0.000000358 30 6 0.000000142 0.000001107 0.000000531 31 6 0.000000163 0.000000881 0.000000454 32 1 0.000000812 -0.000000904 0.000000350 33 1 0.000000784 0.000000240 0.000000758 34 1 -0.000000128 -0.000000101 -0.000000146 35 1 0.000000001 0.000000795 0.000000277 36 1 -0.000000068 0.000000023 -0.000000027 37 1 -0.000000002 -0.000000628 -0.000000216 38 1 -0.000000113 -0.000001264 -0.000000528 39 1 -0.000000531 -0.000001208 -0.000000868 40 1 -0.000000423 -0.000000566 -0.000000548 41 1 -0.000000203 0.000000209 -0.000000096 42 1 0.000000015 0.000001160 0.000000409 43 1 0.000000260 0.000001354 0.000000685 44 1 0.000000514 0.000000388 0.000000582 45 1 0.000000400 0.000000002 0.000000332 46 1 -0.000000579 0.000000515 -0.000000311 47 1 -0.000000575 0.000000900 -0.000000174 48 1 -0.000000470 0.000000930 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000019 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.73D-12 DEPred=-3.72D-11 R= 7.34D-02 Trust test= 7.34D-02 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.54590830D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91257 -0.00000 0.00000 -0.00000 -0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.079786D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976221 6.694764 2 9 0 -1.996083 10.814589 2.800342 3 9 0 2.385685 9.362138 -0.037212 4 8 0 1.081147 8.426677 4.478197 5 7 0 1.112107 11.203157 5.091037 6 7 0 2.121025 10.930791 5.943334 7 7 0 2.693648 12.620113 4.554217 8 7 0 -0.489477 7.380927 6.490348 9 7 0 3.765172 4.212895 11.971176 10 6 0 3.042569 11.805262 5.581956 11 6 0 1.470597 12.207288 4.271785 12 6 0 -0.110447 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342370 4.378584 15 6 0 -1.365401 7.118356 3.455841 16 6 0 -1.475686 7.893882 5.808070 17 6 0 -2.183915 7.277339 8.050173 18 6 0 -0.864557 7.032008 7.769079 19 6 0 2.980333 4.693043 11.260706 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115272 6.360998 10.059326 22 6 0 0.815516 5.787437 10.908888 23 6 0 2.015226 5.282795 10.387686 24 6 0 2.268781 5.360759 9.012034 25 6 0 1.328235 5.933678 8.171147 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184639 9.290390 1.977407 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506839 0.054049 30 6 0 -0.784003 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999149 11.859996 6.084377 33 1 0 0.817717 12.603258 3.506361 34 1 0 0.899808 7.981503 5.328987 35 1 0 -2.211588 8.976503 4.141967 36 1 0 -2.733923 7.069906 8.956930 37 1 0 -1.029147 6.767865 10.479561 38 1 0 0.623849 5.735048 11.975154 39 1 0 3.197252 4.970137 8.609480 40 1 0 1.519166 5.987819 7.105231 41 1 0 1.957981 8.676796 2.422373 42 1 0 0.457846 10.824867 -0.975035 43 1 0 -1.571149 11.482239 0.371399 44 1 0 -0.941242 11.084628 4.838259 45 1 0 -0.252085 10.109407 6.148107 46 1 0 -0.484082 6.498931 3.637845 47 1 0 -2.259480 6.515999 3.635498 48 1 0 -1.365067 7.426614 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915337 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440875 3.880608 5.595560 2.843479 0.000000 6 N 5.929239 5.180973 6.188509 3.081974 1.348521 7 N 7.626363 5.322553 5.638303 4.493423 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374081 9 N 9.342941 12.683794 13.138457 9.005813 10.160651 10 C 7.209979 5.840104 6.162418 4.059593 2.080916 11 C 6.591064 4.015298 5.244017 3.806218 1.344607 12 C 4.083907 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712602 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333100 9.520159 4.973994 5.918808 18 C 2.540691 6.346387 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239158 7.971785 9.161695 20 C 3.979761 7.629689 9.468515 4.746036 6.046892 21 C 4.695408 8.721512 10.825973 6.070210 7.045343 22 C 6.069393 9.946148 11.621575 6.956287 7.953953 23 C 6.759369 10.210736 11.200748 6.758591 7.995048 24 C 6.292596 9.301529 9.895128 5.600536 7.130619 25 C 4.977807 7.982476 8.958219 4.462507 6.107470 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834917 3.615025 2.350759 4.945468 5.144006 30 C 6.921812 2.342287 3.607605 4.795735 4.706054 31 C 5.601522 1.352775 4.066060 3.684372 3.676233 32 H 7.996723 6.915242 6.805616 4.783538 3.123007 33 H 6.773474 3.408118 5.051761 4.296242 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237398 35 H 2.843254 2.285817 6.224882 3.355214 4.111651 36 H 2.447842 7.243662 10.599967 6.037767 6.842575 37 H 4.419286 8.733919 11.357545 6.574296 7.300203 38 H 6.766169 10.809392 12.671100 7.978618 8.805093 39 H 7.118207 9.740351 9.732091 5.787319 7.455052 40 H 4.921865 7.361166 7.946784 3.611259 5.605571 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363309 2.554621 4.507585 5.765148 5.436243 44 H 4.147536 2.310566 6.148628 3.359228 2.072243 45 H 3.493719 3.840097 6.765679 2.719869 2.043210 46 H 4.204665 4.648920 5.471705 2.621514 5.175841 47 H 3.462411 4.386883 6.570149 3.939621 5.954464 48 H 4.608779 3.468559 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440212 6.428838 0.000000 9 N 9.174324 11.262361 7.627446 0.000000 10 C 1.320809 1.357195 5.733695 9.949287 0.000000 11 C 2.201495 1.321381 5.661949 11.333844 2.085491 12 C 2.431347 3.599747 3.369474 10.035818 3.469843 13 C 3.294093 4.408520 2.965741 10.002561 4.286390 14 C 4.606000 5.890924 2.475702 10.044541 5.723482 15 C 5.733886 6.924713 3.169293 10.357384 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980355 17 C 6.026524 8.034772 2.305407 7.756076 7.342364 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241502 10.387378 6.482331 1.162447 9.101413 20 C 5.627297 7.864368 2.461130 5.389823 6.850492 21 C 6.544113 8.796180 3.730668 4.829841 7.723911 22 C 7.267404 9.518124 4.875009 3.508292 8.339675 23 C 7.187719 9.398184 5.085758 2.591224 8.166580 24 C 6.361132 8.529412 4.248290 3.509031 7.341376 25 C 5.528363 7.723662 2.867698 4.831147 6.642164 26 C 4.020010 4.364045 4.422004 11.336534 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047315 6.527625 12.816207 5.617892 29 C 6.168883 5.503005 7.202513 13.906877 6.291053 30 C 5.910134 5.410790 6.683837 13.779428 6.198053 31 C 4.904449 4.860911 5.358900 12.560479 5.426607 32 H 2.100158 2.150233 6.354104 9.653357 1.081882 33 H 3.230263 2.148814 6.155134 12.277572 3.145609 34 H 3.250706 5.033372 1.907764 8.156678 4.390506 35 H 5.082884 6.124311 3.320606 10.941213 6.138535 36 H 6.896283 8.924529 3.349373 7.712745 8.196456 37 H 6.915988 9.122374 4.071966 5.633674 8.120392 38 H 8.100625 10.332400 5.833653 3.490685 9.141700 39 H 6.617854 8.672999 4.888210 3.492413 7.477216 40 H 5.113239 7.202389 2.520611 5.645557 6.203528 41 H 4.183807 4.542655 4.921153 10.694484 4.576745 42 H 7.116264 6.228510 8.275874 14.908419 7.115905 43 H 6.706915 6.081054 7.445289 14.692669 6.967112 44 H 3.259193 3.956112 4.080551 10.965836 4.116205 45 H 2.519575 4.185867 2.760088 9.209524 3.748492 46 H 5.634114 6.957483 2.985753 9.629461 6.661379 47 H 6.633650 7.914400 3.468599 10.539651 7.738004 48 H 6.077368 6.932107 4.175956 11.318645 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206668 4.782641 4.811806 3.912257 4.669382 18 C 6.668398 4.379646 4.264188 3.667534 4.343078 19 C 10.372473 8.959370 8.919460 8.913838 9.256536 20 C 7.384580 5.359474 5.276392 4.929842 5.474042 21 C 8.377930 6.405247 6.523183 6.142307 6.763315 22 C 9.257146 7.483791 7.588843 7.339876 7.878810 23 C 9.254699 7.671061 7.620575 7.537462 7.927698 24 C 8.365526 6.824800 6.588383 6.593490 6.867875 25 C 7.388063 5.626425 5.333155 5.231905 5.558169 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856223 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125347 5.740511 5.871097 4.948550 5.668966 37 H 8.623950 6.561563 6.817041 6.309174 7.040494 38 H 10.096968 8.346831 8.551720 8.271204 8.857163 39 H 8.612392 7.280040 6.928660 7.069275 7.210592 40 H 6.834659 5.136206 4.614396 4.607192 4.787159 41 H 4.015251 3.823539 2.724450 3.859963 3.813353 42 H 5.519589 6.129675 5.434664 6.172694 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282114 6.756335 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523083 7.898119 11.848203 8.740505 29 C 6.573663 8.983876 8.545985 12.899219 9.539433 30 C 5.869055 8.214322 7.959010 12.720562 9.088492 31 C 4.527718 6.852618 6.606896 11.480717 7.760636 32 H 6.766109 7.943260 7.057148 8.899302 7.152645 33 H 5.721520 7.617180 7.213851 11.286198 8.078244 34 H 2.424906 4.172534 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406755 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514815 8.776118 8.661958 13.615660 9.866203 44 H 3.377429 5.133817 5.001932 9.873142 6.122230 45 H 2.553698 3.920513 3.531721 8.119371 4.475497 46 H 2.763881 4.792075 4.182825 8.565711 5.078427 47 H 2.689416 4.480480 4.393013 9.429878 5.578909 48 H 3.434331 5.703757 5.399355 10.233994 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030431 9.070772 9.022839 7.913553 6.703414 27 C 8.694166 9.600952 9.353261 8.130397 7.046315 28 C 10.076934 10.983902 10.711872 9.467212 8.407682 29 C 10.839550 11.846167 11.700408 10.510429 9.369557 30 C 10.323204 11.429810 11.446943 10.351631 9.121695 31 C 8.969756 10.100238 10.178811 9.135878 7.874106 32 H 7.935217 8.383758 8.106417 7.335219 6.827125 33 H 9.098221 10.062446 10.118094 9.212590 8.155008 34 H 5.102208 5.996359 5.841029 4.723052 3.529166 35 H 6.800775 8.069989 8.397526 7.540880 6.166314 36 H 2.928337 4.248927 5.272119 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245262 9.037397 8.658448 7.383517 6.400756 42 H 11.916866 12.912445 12.737794 11.527251 10.408359 43 H 11.054530 12.213338 12.313456 11.264021 10.001452 44 H 7.089037 8.246149 8.555589 7.777360 6.541480 45 H 5.419125 6.517992 6.812555 6.091510 4.901715 46 H 6.433542 7.420461 7.299717 6.144558 4.914756 47 H 6.774010 7.930233 8.086157 7.123683 5.812306 48 H 7.826133 8.928375 8.927828 7.816190 6.534727 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421547 7.185097 7.198467 33 H 3.146066 3.667074 4.075654 4.067793 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335656 9.140602 10.510365 11.159334 10.518539 38 H 10.050170 10.625906 12.011054 12.843927 12.381463 39 H 8.135205 8.166982 9.449463 10.585172 10.568414 40 H 5.882163 6.108475 7.447409 8.458379 8.302538 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187415 3.923985 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968835 0.000000 35 H 2.829144 7.117637 4.768022 3.475604 0.000000 36 H 7.850469 8.748188 8.540541 5.215072 5.204980 37 H 9.141715 8.398286 9.278375 5.632246 6.814789 38 H 11.035850 9.143790 10.905519 7.020986 8.938991 39 H 9.430110 7.381690 9.485175 5.010810 8.078688 40 H 7.114331 6.455612 7.563592 2.741063 5.624206 41 H 3.368866 5.263972 4.229933 3.170420 4.520191 42 H 3.389600 7.965401 4.834779 6.929700 6.060200 43 H 2.135722 7.988056 4.097725 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024521 46 H 4.246288 7.404451 6.242978 2.640669 3.062152 47 H 4.424730 8.586370 6.822062 3.872558 2.512545 48 H 3.062973 7.870788 5.724486 3.738020 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305622 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802569 10.084116 7.318155 5.417778 42 H 11.087427 12.242474 13.915502 11.560499 9.477032 43 H 9.722761 11.166648 13.133749 11.533044 9.224056 44 H 6.024546 7.103975 9.055539 8.290733 6.096740 45 H 4.825719 5.525506 7.338715 6.660959 4.587036 46 H 5.803486 6.868660 8.445220 6.372330 4.036955 47 H 5.371177 6.958329 8.858517 7.543614 5.157149 48 H 6.700476 8.105885 9.917544 8.081702 5.697179 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772484 0.000000 46 H 3.490578 6.393716 6.056794 4.762206 4.403495 47 H 4.891594 6.870751 5.982616 4.904769 4.822387 48 H 3.550468 5.129571 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694637163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000000475 0.000000125 2 9 0.000000310 0.000000998 0.000000594 3 9 -0.000000240 0.000000564 0.000000001 4 8 -0.000000082 0.000000017 -0.000000075 5 7 0.000000478 0.000000061 0.000000238 6 7 0.000000675 -0.000000519 0.000000527 7 7 0.000000622 -0.000000401 0.000000445 8 7 -0.000000059 -0.000000039 -0.000000112 9 7 -0.000000356 -0.000001992 -0.000000975 10 6 0.000000750 -0.000000639 0.000000433 11 6 0.000000870 0.000000043 0.000000583 12 6 0.000000312 0.000000080 0.000000368 13 6 0.000000073 0.000000315 0.000000151 14 6 -0.000000113 0.000000549 0.000000112 15 6 -0.000000464 0.000000747 -0.000000129 16 6 -0.000000354 0.000000424 -0.000000086 17 6 -0.000000056 0.000000072 -0.000000073 18 6 -0.000000145 -0.000000220 -0.000000024 19 6 -0.000000669 -0.000001479 -0.000001148 20 6 -0.000000228 -0.000000527 -0.000000420 21 6 -0.000000104 -0.000000788 -0.000000369 22 6 -0.000000103 -0.000001172 -0.000000571 23 6 -0.000000237 -0.000001328 -0.000000656 24 6 -0.000000415 -0.000001064 -0.000000601 25 6 -0.000000349 -0.000000700 -0.000000499 26 6 0.000000061 0.000000558 0.000000202 27 6 -0.000000106 0.000000457 0.000000079 28 6 -0.000000097 0.000000666 0.000000151 29 6 0.000000036 0.000000987 0.000000361 30 6 0.000000147 0.000001106 0.000000530 31 6 0.000000142 0.000000893 0.000000455 32 1 0.000000770 -0.000000917 0.000000340 33 1 0.000000790 0.000000213 0.000000773 34 1 -0.000000128 -0.000000096 -0.000000140 35 1 0.000000011 0.000000797 0.000000282 36 1 -0.000000065 0.000000023 -0.000000033 37 1 -0.000000021 -0.000000647 -0.000000217 38 1 -0.000000135 -0.000001275 -0.000000565 39 1 -0.000000553 -0.000001166 -0.000000871 40 1 -0.000000410 -0.000000543 -0.000000573 41 1 -0.000000204 0.000000208 -0.000000093 42 1 0.000000014 0.000001159 0.000000411 43 1 0.000000261 0.000001355 0.000000685 44 1 0.000000516 0.000000404 0.000000580 45 1 0.000000401 -0.000000005 0.000000362 46 1 -0.000000574 0.000000513 -0.000000311 47 1 -0.000000570 0.000000904 -0.000000174 48 1 -0.000000470 0.000000931 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000053 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.18680713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 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3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92598 -0.00000 0.00000 -0.00001 -0.00001 0.92598 D31 3.04230 0.00000 0.00000 -0.00001 -0.00001 3.04230 D32 -1.12733 -0.00000 0.00000 -0.00001 -0.00001 -1.12734 D33 3.05458 -0.00000 0.00000 -0.00001 -0.00001 3.05457 D34 -1.11229 -0.00000 0.00000 -0.00001 -0.00001 -1.11230 D35 1.00126 -0.00000 0.00000 -0.00001 -0.00001 1.00126 D36 -1.14022 0.00000 0.00000 -0.00001 -0.00001 -1.14023 D37 0.97610 0.00000 0.00000 -0.00000 -0.00000 0.97609 D38 3.08965 -0.00000 0.00000 -0.00001 -0.00001 3.08965 D39 -1.05364 0.00000 0.00000 -0.00000 -0.00000 -1.05364 D40 1.07467 -0.00000 0.00000 -0.00000 -0.00000 1.07467 D41 3.13903 0.00000 0.00000 -0.00000 -0.00000 3.13902 D42 3.11896 -0.00000 0.00000 -0.00000 -0.00000 3.11896 D43 -1.03592 -0.00000 0.00000 -0.00000 -0.00000 -1.03592 D44 1.02844 0.00000 0.00000 -0.00000 -0.00000 1.02844 D45 1.01283 0.00000 0.00000 -0.00000 -0.00000 1.01282 D46 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D47 -1.07770 0.00000 0.00000 -0.00000 -0.00000 -1.07770 D48 -0.01222 0.00000 0.00000 0.00000 0.00000 -0.01221 D49 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 0.00000 0.00000 -2.11173 D53 1.04535 0.00000 0.00000 0.00000 0.00000 1.04535 D54 1.00706 0.00000 0.00000 -0.00000 -0.00000 1.00706 D55 3.10212 0.00000 0.00000 -0.00000 -0.00000 3.10211 D56 -1.09028 0.00000 0.00000 -0.00000 -0.00000 -1.09028 D57 -1.13064 -0.00000 0.00000 -0.00000 -0.00000 -1.13064 D58 0.96442 -0.00000 0.00000 -0.00000 -0.00000 0.96442 D59 3.05521 -0.00000 0.00000 -0.00000 -0.00000 3.05521 D60 3.08671 0.00000 0.00000 -0.00000 -0.00000 3.08671 D61 -1.10142 0.00000 0.00000 -0.00000 -0.00000 -1.10142 D62 0.98937 0.00000 0.00000 -0.00000 -0.00000 0.98937 D63 2.36310 0.00000 0.00000 0.00001 0.00001 2.36311 D64 -0.80578 0.00000 0.00000 0.00001 0.00001 -0.80577 D65 -1.77117 0.00000 0.00000 0.00001 0.00001 -1.77116 D66 1.34313 0.00000 0.00000 0.00001 0.00001 1.34314 D67 0.30238 0.00000 0.00000 0.00001 0.00001 0.30239 D68 -2.86651 -0.00000 0.00000 0.00001 0.00001 -2.86650 D69 -0.01275 -0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D71 3.10458 0.00000 0.00000 0.00000 0.00000 3.10458 D72 -0.02209 0.00000 0.00000 0.00000 0.00000 -0.02209 D73 2.87555 0.00000 0.00000 0.00005 0.00005 2.87560 D74 -0.26718 0.00000 0.00000 0.00005 0.00005 -0.26714 D75 -0.28172 0.00000 0.00000 0.00005 0.00005 -0.28168 D76 2.85873 0.00000 0.00000 0.00005 0.00005 2.85877 D77 3.13060 -0.00000 0.00000 0.00000 0.00000 3.13060 D78 -0.02932 0.00000 0.00000 0.00000 0.00000 -0.02931 D79 -0.00986 -0.00000 0.00000 0.00000 0.00000 -0.00986 D80 3.11341 0.00000 0.00000 0.00000 0.00000 3.11341 D81 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D82 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D83 0.00677 -0.00000 0.00000 -0.00000 -0.00000 0.00677 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00620 0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11731 0.00000 0.00000 -0.00000 -0.00000 -3.11731 D88 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.264243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976218 6.694766 2 9 0 -1.996083 10.814599 2.800344 3 9 0 2.385669 9.362120 -0.037220 4 8 0 1.081142 8.426678 4.478197 5 7 0 1.112119 11.203152 5.091036 6 7 0 2.121024 10.930790 5.943350 7 7 0 2.693684 12.620077 4.554205 8 7 0 -0.489480 7.380938 6.490353 9 7 0 3.765183 4.212915 11.971176 10 6 0 3.042583 11.805241 5.581965 11 6 0 1.470631 12.207262 4.271768 12 6 0 -0.110442 10.433806 5.115696 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342380 4.378589 15 6 0 -1.365415 7.118365 3.455846 16 6 0 -1.475690 7.893890 5.808075 17 6 0 -2.183920 7.277333 8.050173 18 6 0 -0.864561 7.032009 7.769082 19 6 0 2.980341 4.693059 11.260706 20 6 0 0.123023 6.437691 8.679483 21 6 0 -0.115300 6.360942 10.059320 22 6 0 0.815491 5.787385 10.908881 23 6 0 2.015230 5.282806 10.387687 24 6 0 2.268811 5.360827 9.012043 25 6 0 1.328262 5.933741 8.171157 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184629 9.290382 1.977403 28 6 0 1.298764 9.721225 0.664967 29 6 0 0.334481 10.506832 0.054045 30 6 0 -0.784009 10.869554 0.796805 31 6 0 -0.896215 10.438669 2.108270 32 1 0 3.999158 11.859974 6.084396 33 1 0 0.817765 12.603225 3.506329 34 1 0 0.899803 7.981508 5.328989 35 1 0 -2.211591 8.976516 4.141974 36 1 0 -2.733931 7.069896 8.956928 37 1 0 -1.029199 6.767758 10.479551 38 1 0 0.623802 5.734950 11.975140 39 1 0 3.197305 4.970254 8.609494 40 1 0 1.519214 5.987925 7.105247 41 1 0 1.957970 8.676786 2.422369 42 1 0 0.457835 10.824857 -0.975040 43 1 0 -1.571152 11.482242 0.371398 44 1 0 -0.941232 11.084641 4.838255 45 1 0 -0.252085 10.109416 6.148105 46 1 0 -0.484096 6.498939 3.637846 47 1 0 -2.259494 6.516011 3.635507 48 1 0 -1.365085 7.426624 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792268 0.000000 5 N 5.440888 3.880614 5.595564 2.843473 0.000000 6 N 5.929242 5.180980 6.188536 3.081980 1.348521 7 N 7.626377 5.322565 5.638293 4.493402 2.190254 8 N 2.553722 5.260803 7.402754 2.758478 4.374075 9 N 9.342942 12.683791 13.138453 9.005810 10.160634 10 C 7.209985 5.840115 6.162436 4.059587 2.080916 11 C 6.591083 4.015308 5.243997 3.806196 1.344607 12 C 4.083922 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712593 3.806516 5.595227 2.956776 5.049505 16 C 1.734742 4.224664 7.157741 2.930841 4.261703 17 C 1.713113 6.333106 9.520158 4.973997 5.918819 18 C 2.540692 6.346391 8.771075 4.069494 5.336443 19 C 8.183348 11.567876 12.239154 7.971781 9.161681 20 C 3.979761 7.629692 9.468514 4.746037 6.046890 21 C 4.695407 8.721532 10.825988 6.070228 7.045381 22 C 6.069392 9.946165 11.621588 6.956302 7.953982 23 C 6.759371 10.210736 11.200746 6.758589 7.995037 24 C 6.292599 9.301513 9.895108 5.600515 7.130568 25 C 4.977810 7.982459 8.958199 4.462483 6.107417 26 C 5.260607 2.372589 3.623905 2.357200 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032857 4.671299 29 C 7.834919 3.615025 2.350759 4.945469 5.144012 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352774 4.066060 3.684373 3.676239 32 H 7.996724 6.915253 6.805645 4.783536 3.123007 33 H 6.773500 3.408129 5.051715 4.296213 2.134982 34 H 4.098491 4.775625 5.736731 0.977193 3.237389 35 H 2.843255 2.285818 6.224882 3.355214 4.111651 36 H 2.447840 7.243669 10.599966 6.037770 6.842589 37 H 4.419284 8.733957 11.357575 6.574330 7.300278 38 H 6.766167 10.809418 12.671122 7.978642 8.805145 39 H 7.118210 9.740322 9.732056 5.787282 7.454970 40 H 4.921871 7.361133 7.946746 3.611207 5.605476 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147558 2.310565 6.148626 3.359228 2.072244 45 H 3.493732 3.840093 6.765681 2.719871 2.043209 46 H 4.204657 4.648917 5.471697 2.621515 5.175837 47 H 3.462397 4.386882 6.570144 3.939622 5.954463 48 H 4.608771 3.468555 4.877587 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428824 0.000000 9 N 9.174300 11.262324 7.627446 0.000000 10 C 1.320809 1.357195 5.733681 9.949251 0.000000 11 C 2.201495 1.321381 5.661940 11.333819 2.085491 12 C 2.431347 3.599747 3.369474 10.035814 3.469843 13 C 3.294099 4.408512 2.965740 10.002558 4.286391 14 C 4.606001 5.890919 2.475703 10.044541 5.723480 15 C 5.733892 6.924703 3.169297 10.357390 6.776255 16 C 4.709290 6.425940 1.304314 8.888202 5.980350 17 C 6.026524 8.034783 2.305407 7.756078 7.342366 18 C 5.239036 7.363630 1.377528 6.858528 6.544692 19 C 8.241480 10.387345 6.482331 1.162447 9.101380 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544147 8.796218 3.730673 4.829841 7.723945 22 C 7.267429 9.518151 4.875012 3.508291 8.339698 23 C 7.187701 9.398157 5.085758 2.591223 8.166552 24 C 6.361069 8.529334 4.248286 3.509031 7.341297 25 C 5.528299 7.723587 2.867693 4.831146 6.642087 26 C 4.020026 4.364041 4.422004 11.336531 4.649149 27 C 4.392780 4.472586 5.178353 11.502845 4.771727 28 C 5.477270 5.047309 6.527625 12.816203 5.617909 29 C 6.168905 5.503007 7.202512 13.906873 6.291072 30 C 5.910151 5.410798 6.683837 13.779425 6.198070 31 C 4.904462 4.860917 5.358900 12.560476 5.426620 32 H 2.100158 2.150233 6.354088 9.653312 1.081882 33 H 3.230263 2.148814 6.155126 12.277549 3.145609 34 H 3.250705 5.033351 1.907763 8.156675 4.390494 35 H 5.082883 6.124312 3.320606 10.941212 6.138535 36 H 6.896284 8.924544 3.349373 7.712750 8.196461 37 H 6.916058 9.122457 4.071976 5.633673 8.120468 38 H 8.100674 10.332457 5.833658 3.490685 9.141752 39 H 6.617756 8.672877 4.888204 3.492413 7.477094 40 H 5.113129 7.202266 2.520601 5.645556 6.203403 41 H 4.183830 4.542637 4.921151 10.694479 4.576753 42 H 7.116287 6.228514 8.275873 14.908415 7.115925 43 H 6.706930 6.081067 7.445289 14.692666 6.967129 44 H 3.259190 3.956118 4.080555 10.965835 4.116206 45 H 2.519568 4.185868 2.760088 9.209523 3.748489 46 H 5.634120 6.957466 2.985758 9.629469 6.661375 47 H 6.633652 7.914392 3.468601 10.539656 7.738002 48 H 6.077378 6.932099 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519062 1.503228 2.479230 17 C 7.206684 4.782655 4.811812 3.912256 4.669376 18 C 6.668401 4.379654 4.264192 3.667535 4.343077 19 C 10.372451 8.959368 8.919458 8.913838 9.256541 20 C 7.384575 5.359479 5.276394 4.929843 5.474043 21 C 8.377971 6.405284 6.523204 6.142313 6.763309 22 C 9.257175 7.483821 7.588859 7.339881 7.878807 23 C 9.254682 7.671061 7.620574 7.537463 7.927702 24 C 8.365463 6.824770 6.588364 6.593486 6.867887 25 C 7.388001 5.626392 5.333134 5.231900 5.558182 26 C 3.299392 2.514436 1.523585 2.534722 2.994945 27 C 3.722109 3.582389 2.532631 3.619745 3.661444 28 C 4.383941 4.722565 3.806927 4.766820 4.654216 29 C 4.687375 5.081692 4.350803 5.121834 5.093486 30 C 4.352956 4.392765 3.848346 4.420318 4.634646 31 C 3.662049 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211673 6.627659 7.626976 33 H 1.081165 2.856224 3.584150 4.860726 5.903602 34 H 4.393240 2.660799 1.921889 2.471306 3.063477 35 H 4.900339 2.736175 2.167519 1.093514 2.153953 36 H 8.125367 5.740526 5.871102 4.948549 5.668958 37 H 8.624032 6.561628 6.817078 6.309187 7.040483 38 H 10.097024 8.346876 8.551746 8.271211 8.857156 39 H 8.612292 7.279988 6.928627 7.069267 7.210610 40 H 6.834553 5.136141 4.614352 4.607183 4.787182 41 H 4.015226 3.823540 2.724450 3.859961 3.813349 42 H 5.519583 6.129675 5.434664 6.172693 6.057645 43 H 4.999098 5.073584 4.697649 5.095491 5.347856 44 H 2.719976 1.091225 2.188402 2.810803 4.221650 45 H 3.299901 1.091403 2.176379 2.732217 4.175423 46 H 6.066941 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862709 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227525 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594633 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772267 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545455 10.513786 7.360892 28 C 6.122769 8.523084 7.898120 11.848200 8.740505 29 C 6.573662 8.983878 8.545986 12.899216 9.539434 30 C 5.869056 8.214326 7.959012 12.720560 9.088494 31 C 4.527720 6.852623 6.606900 11.480715 7.760638 32 H 6.766102 7.943257 7.057136 8.899261 7.152625 33 H 5.721522 7.617202 7.213857 11.286179 8.078242 34 H 2.424905 4.172536 3.157306 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796964 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939191 37 H 4.825994 2.737686 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646344 2.673804 3.406756 39 H 6.183242 5.881585 4.632049 2.674478 3.407269 40 H 3.779525 4.033442 2.685734 4.591232 2.151710 41 H 4.885279 7.126423 6.265725 9.748412 6.894349 42 H 7.638045 10.050784 9.622582 13.916733 10.609860 43 H 6.514817 8.776123 8.661961 13.615658 9.866205 44 H 3.377438 5.133838 5.001945 9.873143 6.122240 45 H 2.553700 3.920529 3.531731 8.119371 4.475505 46 H 2.763882 4.792070 4.182825 8.565718 5.078430 47 H 2.689414 4.480468 4.393009 9.429882 5.578908 48 H 3.434330 5.703751 5.399355 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030450 9.070787 9.022837 7.913535 6.703394 27 C 8.694183 9.600966 9.353259 8.130377 7.046294 28 C 10.076951 10.983916 10.711870 9.467193 8.407662 29 C 10.839568 11.846181 11.700406 10.510410 9.369539 30 C 10.323222 11.429825 11.446942 10.351614 9.121677 31 C 8.969776 10.100254 10.178810 9.135861 7.874088 32 H 7.935246 8.383777 8.106381 7.335130 6.827041 33 H 9.098264 10.062478 10.118080 9.212533 8.154952 34 H 5.102225 5.996373 5.841027 4.723034 3.529142 35 H 6.800783 8.069995 8.397526 7.540874 6.166308 36 H 2.928329 4.248923 5.272124 5.286906 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873767 39 H 3.874192 3.409974 2.157998 1.084756 2.147969 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245278 9.037410 8.658445 7.383496 6.400733 42 H 11.916883 12.912459 12.737793 11.527232 10.408341 43 H 11.054549 12.213354 12.313456 11.264004 10.001435 44 H 7.089078 8.246181 8.555592 7.777335 6.541453 45 H 5.419167 6.518025 6.812557 6.091482 4.901683 46 H 6.433536 7.420457 7.299724 6.144575 4.914773 47 H 6.773993 7.930220 8.086160 7.123702 5.812327 48 H 7.826130 8.928373 8.927833 7.816200 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602836 6.421572 7.185122 7.198488 33 H 3.146041 3.667033 4.075614 4.067763 3.593441 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996675 5.053268 4.100212 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335691 9.140634 10.510397 11.159367 10.518574 38 H 10.050195 10.625930 12.011078 12.843951 12.381489 39 H 8.135172 8.166947 9.449429 10.585139 10.568383 40 H 5.882123 6.108433 7.447371 8.458342 8.302504 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321360 3.651558 4.732835 5.438465 5.221468 47 H 4.004152 4.723180 5.635486 5.956696 5.402649 48 H 2.662882 3.187413 3.923982 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094770 4.161744 0.000000 34 H 4.431292 5.021866 4.968811 0.000000 35 H 2.829145 7.117636 4.768026 3.475603 0.000000 36 H 7.850474 8.748187 8.540568 5.215074 5.204980 37 H 9.141751 8.398359 9.278458 5.632276 6.814803 38 H 11.035876 9.143840 10.905577 7.021007 8.938999 39 H 9.430079 7.381554 9.485081 5.010777 8.078678 40 H 7.114295 6.455479 7.563494 2.741010 5.624195 41 H 3.368866 5.263989 4.229889 3.170421 4.520190 42 H 3.389600 7.965430 4.834750 6.929700 6.060201 43 H 2.135722 7.988078 4.097722 6.552744 4.572316 44 H 2.805730 5.153782 2.678469 3.641382 2.557892 45 H 4.104093 4.597997 3.787169 2.554563 3.024515 46 H 4.246283 7.404450 6.242952 2.640673 3.062152 47 H 4.424729 8.586368 6.822052 3.872559 2.512546 48 H 3.062969 7.870795 5.724466 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305597 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299823 4.957985 2.472732 0.000000 41 H 8.203443 8.802599 10.084139 7.318118 5.417733 42 H 11.087429 12.242507 13.915526 11.560466 9.476997 43 H 9.722766 11.166684 13.133774 11.533014 9.224023 44 H 6.024568 7.104044 9.055588 8.290686 6.096685 45 H 4.825736 5.525578 7.338765 6.660910 4.586972 46 H 5.803480 6.868648 8.445212 6.372353 4.036986 47 H 5.371163 6.958299 8.858495 7.543644 5.157189 48 H 6.700468 8.105879 9.917539 8.081717 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490571 6.393709 6.056788 4.762208 4.403496 47 H 4.891590 6.870747 5.982614 4.904773 4.822385 48 H 3.550467 5.129567 4.542701 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697531650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000033 -0.000009 0.000015 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000262 0.000000519 0.000000177 2 9 0.000000242 0.000001014 0.000000601 3 9 -0.000000228 0.000000571 -0.000000005 4 8 -0.000000162 0.000000024 -0.000000073 5 7 0.000000540 -0.000000463 0.000000823 6 7 0.000000375 -0.000000321 -0.000000211 7 7 0.000001311 -0.000000156 0.000000787 8 7 -0.000000485 0.000000137 -0.000000338 9 7 -0.000000622 -0.000001834 -0.000001204 10 6 0.000000638 -0.000000626 0.000000412 11 6 0.000000559 -0.000000279 0.000000731 12 6 0.000000526 0.000000269 0.000000482 13 6 0.000000022 0.000000394 0.000000151 14 6 -0.000000152 0.000000664 0.000000099 15 6 -0.000000409 0.000000679 -0.000000142 16 6 0.000000574 0.000000058 0.000000277 17 6 -0.000000200 0.000000058 0.000000094 18 6 -0.000000204 -0.000000019 -0.000000613 19 6 -0.000000017 -0.000001907 -0.000000573 20 6 -0.000000183 -0.000000596 -0.000000195 21 6 -0.000000181 -0.000000711 -0.000000272 22 6 -0.000000186 -0.000001076 -0.000000530 23 6 -0.000000491 -0.000001176 -0.000000763 24 6 -0.000000437 -0.000001085 -0.000000848 25 6 -0.000000250 -0.000000789 -0.000000678 26 6 -0.000000009 0.000000563 0.000000303 27 6 -0.000000095 0.000000464 0.000000069 28 6 -0.000000084 0.000000656 0.000000166 29 6 -0.000000036 0.000001027 0.000000367 30 6 0.000000196 0.000001098 0.000000447 31 6 0.000000266 0.000000857 0.000000454 32 1 0.000000761 -0.000000881 0.000000304 33 1 0.000000595 0.000000348 0.000000527 34 1 -0.000000107 -0.000000107 -0.000000161 35 1 -0.000000038 0.000000776 0.000000263 36 1 -0.000000000 0.000000025 -0.000000028 37 1 0.000000003 -0.000000589 -0.000000243 38 1 -0.000000099 -0.000001254 -0.000000505 39 1 -0.000000515 -0.000001235 -0.000000866 40 1 -0.000000484 -0.000000552 -0.000000536 41 1 -0.000000162 0.000000194 -0.000000105 42 1 0.000000020 0.000001150 0.000000424 43 1 0.000000258 0.000001347 0.000000702 44 1 0.000000511 0.000000379 0.000000510 45 1 0.000000390 0.000000032 0.000000279 46 1 -0.000000613 0.000000518 -0.000000318 47 1 -0.000000600 0.000000895 -0.000000169 48 1 -0.000000472 0.000000942 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000082 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.64D-11 DEPred=-2.26D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.27508358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -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 0.000211 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.382693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976216 6.694762 2 9 0 -1.996084 10.814590 2.800340 3 9 0 2.385684 9.362138 -0.037212 4 8 0 1.081145 8.426676 4.478196 5 7 0 1.112108 11.203154 5.091040 6 7 0 2.121023 10.930785 5.943339 7 7 0 2.693654 12.620106 4.554224 8 7 0 -0.489478 7.380928 6.490347 9 7 0 3.765176 4.212903 11.971175 10 6 0 3.042569 11.805254 5.581965 11 6 0 1.470602 12.207284 4.271789 12 6 0 -0.110448 10.433799 5.115697 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352718 8.342371 4.378583 15 6 0 -1.365404 7.118357 3.455839 16 6 0 -1.475687 7.893881 5.808069 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769078 19 6 0 2.980337 4.693049 11.260705 20 6 0 0.123025 6.437690 8.679480 21 6 0 -0.115271 6.361000 10.059325 22 6 0 0.815518 5.787441 10.908887 23 6 0 2.015228 5.282800 10.387685 24 6 0 2.268783 5.360763 9.012033 25 6 0 1.328236 5.933680 8.171146 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184638 9.290390 1.977406 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506839 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108269 32 1 0 3.999148 11.859986 6.084388 33 1 0 0.817726 12.603256 3.506363 34 1 0 0.899806 7.981503 5.328986 35 1 0 -2.211590 8.976503 4.141967 36 1 0 -2.733923 7.069901 8.956928 37 1 0 -1.029146 6.767867 10.479560 38 1 0 0.623851 5.735052 11.975153 39 1 0 3.197255 4.970142 8.609479 40 1 0 1.519166 5.987821 7.105230 41 1 0 1.957980 8.676796 2.422373 42 1 0 0.457846 10.824867 -0.975035 43 1 0 -1.571149 11.482240 0.371397 44 1 0 -0.941241 11.084631 4.838256 45 1 0 -0.252091 10.109407 6.148106 46 1 0 -0.484086 6.498932 3.637843 47 1 0 -2.259483 6.516001 3.635496 48 1 0 -1.365070 7.426616 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440877 3.880611 5.595561 2.843477 0.000000 6 N 5.929237 5.180976 6.188513 3.081972 1.348521 7 N 7.626365 5.322560 5.638306 4.493420 2.190255 8 N 2.553723 5.260803 7.402754 2.758477 4.374077 9 N 9.342941 12.683793 13.138454 9.005812 10.160642 10 C 7.209978 5.840109 6.162423 4.059591 2.080916 11 C 6.591067 4.015304 5.244017 3.806215 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842790 15 C 3.712600 3.806518 5.595232 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713114 6.333102 9.520158 4.973994 5.918807 18 C 2.540691 6.346388 8.771074 4.069492 5.336437 19 C 8.183347 11.567878 12.239155 7.971783 9.161687 20 C 3.979761 7.629690 9.468513 4.746035 6.046886 21 C 4.695409 8.721512 10.825971 6.070208 7.045336 22 C 6.069393 9.946148 11.621573 6.956285 7.953946 23 C 6.759369 10.210736 11.200746 6.758589 7.995040 24 C 6.292596 9.301529 9.895125 5.600535 7.130611 25 C 4.977808 7.982477 8.958217 4.462506 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621795 2.346560 2.647765 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834919 3.615025 2.350759 4.945468 5.144009 30 C 6.921815 2.342287 3.607605 4.795734 4.706057 31 C 5.601524 1.352775 4.066060 3.684372 3.676236 32 H 7.996720 6.915247 6.805623 4.783536 3.123007 33 H 6.773480 3.408125 5.051758 4.296239 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237394 35 H 2.843254 2.285819 6.224884 3.355215 4.111652 36 H 2.447842 7.243665 10.599966 6.037767 6.842575 37 H 4.419286 8.733919 11.357543 6.574294 7.300197 38 H 6.766169 10.809392 12.671097 7.978616 8.805086 39 H 7.118207 9.740351 9.732088 5.787318 7.455045 40 H 4.921865 7.361166 7.946782 3.611258 5.605565 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989787 6.112972 43 H 7.363311 2.554621 4.507585 5.765148 5.436247 44 H 4.147543 2.310566 6.148626 3.359227 2.072242 45 H 3.493719 3.840095 6.765680 2.719871 2.043210 46 H 4.204663 4.648920 5.471705 2.621515 5.175840 47 H 3.462409 4.386882 6.570149 3.939622 5.954464 48 H 4.608778 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428833 0.000000 9 N 9.174312 11.262344 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949270 0.000000 11 C 2.201494 1.321381 5.661946 11.333832 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294092 4.408521 2.965740 10.002560 4.286390 14 C 4.605998 5.890925 2.475703 10.044541 5.723481 15 C 5.733885 6.924713 3.169295 10.357387 6.776256 16 C 4.709289 6.425943 1.304313 8.888202 5.980351 17 C 6.026519 8.034770 2.305408 7.756076 7.342359 18 C 5.239034 7.363627 1.377528 6.858528 6.544692 19 C 8.241489 10.387363 6.482331 1.162447 9.101396 20 C 5.627288 7.864359 2.461130 5.389823 6.850480 21 C 6.544103 8.796170 3.730668 4.829841 7.723898 22 C 7.267393 9.518112 4.875009 3.508292 8.339660 23 C 7.187707 9.398170 5.085758 2.591224 8.166565 24 C 6.361121 8.529399 4.248290 3.509031 7.341361 25 C 5.528353 7.723651 2.867698 4.831147 6.642151 26 C 4.020012 4.364048 4.422003 11.336532 4.649143 27 C 4.392760 4.472598 5.178353 11.502846 4.771718 28 C 5.477249 5.047319 6.527624 12.816205 5.617897 29 C 6.168888 5.503012 7.202512 13.906874 6.291060 30 C 5.910138 5.410798 6.683837 13.779426 6.198059 31 C 4.904452 4.860917 5.358900 12.560477 5.426612 32 H 2.100158 2.150233 6.354095 9.653335 1.081882 33 H 3.230262 2.148815 6.155132 12.277563 3.145609 34 H 3.250702 5.033367 1.907763 8.156677 4.390501 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896278 8.924527 3.349373 7.712744 8.196451 37 H 6.915978 9.122365 4.071966 5.633675 8.120380 38 H 8.100613 10.332388 5.833653 3.490685 9.141684 39 H 6.617843 8.672985 4.888211 3.492413 7.477200 40 H 5.113229 7.202379 2.520611 5.645557 6.203517 41 H 4.183808 4.542654 4.921151 10.694481 4.576746 42 H 7.116269 6.228518 8.275873 14.908416 7.115912 43 H 6.706919 6.081063 7.445288 14.692668 6.967119 44 H 3.259193 3.956112 4.080553 10.965836 4.116205 45 H 2.519575 4.185867 2.760087 9.209524 3.748492 46 H 5.634113 6.957483 2.985754 9.629465 6.661378 47 H 6.633648 7.914401 3.468601 10.539655 7.738003 48 H 6.077367 6.932109 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787494 2.541780 1.563911 0.000000 15 C 5.882677 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206668 4.782642 4.811807 3.912257 4.669382 18 C 6.668395 4.379646 4.264188 3.667534 4.343079 19 C 10.372462 8.959368 8.919459 8.913838 9.256539 20 C 7.384573 5.359473 5.276392 4.929842 5.474044 21 C 8.377924 6.405245 6.523182 6.142307 6.763316 22 C 9.257137 7.483789 7.588842 7.339876 7.878812 23 C 9.254690 7.671059 7.620574 7.537462 7.927700 24 C 8.365516 6.824798 6.588382 6.593490 6.867878 25 C 7.388055 5.626424 5.333154 5.231906 5.558172 26 C 3.299404 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383958 4.722564 3.806927 4.766822 4.654220 29 C 4.687387 5.081692 4.350804 5.121835 5.093489 30 C 4.352962 4.392765 3.848346 4.420319 4.634649 31 C 3.662053 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584166 4.860734 5.903620 34 H 4.393256 2.660801 1.921889 2.471306 3.063475 35 H 4.900341 2.736176 2.167520 1.093514 2.153952 36 H 8.125348 5.740513 5.871098 4.948550 5.668966 37 H 8.623945 6.561561 6.817039 6.309174 7.040495 38 H 10.096959 8.346828 8.551719 8.271204 8.857165 39 H 8.612381 7.280039 6.928659 7.069276 7.210596 40 H 6.834652 5.136205 4.614395 4.607193 4.787162 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519594 6.129675 5.434664 6.172695 6.057649 43 H 4.999099 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810801 4.221649 45 H 3.299898 1.091403 2.176379 2.732217 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707281 3.511177 2.170260 1.092926 48 H 5.862721 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468798 4.227377 0.000000 21 C 4.719495 3.025832 2.501382 3.715933 1.402369 22 C 5.975371 4.403254 3.772268 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942160 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282113 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360891 28 C 6.122770 8.523083 7.898118 11.848201 8.740504 29 C 6.573663 8.983877 8.545984 12.899217 9.539432 30 C 5.869056 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480715 7.760636 32 H 6.766104 7.943253 7.057138 8.899282 7.152631 33 H 5.721522 7.617183 7.213850 11.286190 8.078240 34 H 2.424905 4.172534 3.157304 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603755 2.939188 37 H 4.825985 2.737696 2.728291 4.581594 2.162591 38 H 6.863055 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050783 9.622580 13.916734 10.609859 43 H 6.514816 8.776120 8.661958 13.615658 9.866203 44 H 3.377433 5.133823 5.001935 9.873142 6.122232 45 H 2.553698 3.920514 3.531722 8.119371 4.475497 46 H 2.763881 4.792075 4.182826 8.565715 5.078430 47 H 2.689416 4.480480 4.393014 9.429882 5.578912 48 H 3.434331 5.703757 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030430 9.070770 9.022837 7.913552 6.703413 27 C 8.694164 9.600950 9.353258 8.130395 7.046313 28 C 10.076933 10.983900 10.711870 9.467210 8.407680 29 C 10.839549 11.846165 11.700406 10.510427 9.369556 30 C 10.323203 11.429809 11.446942 10.351630 9.121694 31 C 8.969756 10.100237 10.178810 9.135877 7.874106 32 H 7.935201 8.383740 8.106397 7.335201 6.827110 33 H 9.098217 10.062440 10.118087 9.212583 8.155002 34 H 5.102207 5.996358 5.841027 4.723051 3.529165 35 H 6.800775 8.069989 8.397525 7.540880 6.166314 36 H 2.928337 4.248927 5.272119 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245260 9.037395 8.658445 7.383515 6.400753 42 H 11.916865 12.912444 12.737792 11.527249 10.408358 43 H 11.054529 12.213337 12.313455 11.264020 10.001451 44 H 7.089039 8.246150 8.555590 7.777360 6.541481 45 H 5.419124 6.517992 6.812554 6.091511 4.901716 46 H 6.433544 7.420463 7.299720 6.144562 4.914759 47 H 6.774013 7.930236 8.086161 7.123687 5.812310 48 H 7.826134 8.928377 8.927830 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602820 6.421553 7.185104 7.198474 33 H 3.146067 3.667072 4.075653 4.067795 3.593460 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294856 8.306589 9.594205 10.024419 9.210166 37 H 8.335654 9.140600 10.510363 11.159333 10.518539 38 H 10.050168 10.625904 12.011052 12.843925 12.381462 39 H 8.135204 8.166980 9.449461 10.585170 10.568413 40 H 5.882162 6.108474 7.447408 8.458377 8.302538 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321365 3.651565 4.732842 5.438471 5.221473 47 H 4.004154 4.723184 5.635490 5.956698 5.402650 48 H 2.662884 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464845 0.000000 33 H 3.094785 4.161744 0.000000 34 H 4.431292 5.021871 4.968832 0.000000 35 H 2.829146 7.117636 4.768027 3.475604 0.000000 36 H 7.850471 8.748180 8.540544 5.215071 5.204980 37 H 9.141715 8.398271 9.278371 5.632244 6.814788 38 H 11.035849 9.143771 10.905513 7.020985 8.938990 39 H 9.430109 7.381671 9.485167 5.010809 8.078688 40 H 7.114330 6.455598 7.563587 2.741062 5.624207 41 H 3.368866 5.263974 4.229929 3.170420 4.520192 42 H 3.389600 7.965410 4.834781 6.929699 6.060202 43 H 2.135722 7.988064 4.097732 6.552745 4.572316 44 H 2.805730 5.153782 2.678456 3.641383 2.557891 45 H 4.104094 4.598001 3.787162 2.554564 3.024518 46 H 4.246287 7.404450 6.242978 2.640671 3.062152 47 H 4.424730 8.586368 6.822065 3.872559 2.512544 48 H 3.062972 7.870789 5.724487 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305623 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763240 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802567 10.084114 7.318153 5.417776 42 H 11.087428 12.242473 13.915500 11.560497 9.477030 43 H 9.722763 11.166648 13.133748 11.533043 9.224055 44 H 6.024552 7.103977 9.055540 8.290733 6.096741 45 H 4.825720 5.525504 7.338714 6.660960 4.587037 46 H 5.803486 6.868662 8.445222 6.372334 4.036958 47 H 5.371176 6.958331 8.858520 7.543618 5.157153 48 H 6.700476 8.105886 9.917545 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393715 6.056792 4.762207 4.403496 47 H 4.891594 6.870750 5.982615 4.904770 4.822386 48 H 3.550469 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695467377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000038 0.000008 -0.000014 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2571. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3615 3368. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2571. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3292 3009. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 0.000000464 0.000000129 2 9 0.000000366 0.000000981 0.000000583 3 9 -0.000000207 0.000000551 -0.000000024 4 8 -0.000000041 0.000000005 -0.000000074 5 7 0.000000591 0.000000132 0.000000156 6 7 0.000000694 -0.000000566 0.000000715 7 7 0.000000512 -0.000000592 0.000000524 8 7 0.000000023 -0.000000110 -0.000000012 9 7 -0.000000421 -0.000001970 -0.000001034 10 6 0.000000823 -0.000000531 0.000000332 11 6 0.000000729 0.000000192 0.000000434 12 6 0.000000315 0.000000121 0.000000322 13 6 0.000000059 0.000000224 0.000000118 14 6 -0.000000113 0.000000493 0.000000088 15 6 -0.000000492 0.000000806 -0.000000118 16 6 -0.000000576 0.000000579 -0.000000234 17 6 0.000000038 0.000000085 -0.000000148 18 6 -0.000000086 -0.000000330 0.000000278 19 6 -0.000000205 -0.000001736 -0.000000725 20 6 -0.000000199 -0.000000546 -0.000000417 21 6 -0.000000127 -0.000000718 -0.000000659 22 6 -0.000000513 -0.000000998 -0.000000468 23 6 -0.000000326 -0.000001281 -0.000000799 24 6 -0.000000367 -0.000001025 -0.000000983 25 6 -0.000000634 -0.000000565 -0.000000463 26 6 0.000000076 0.000000590 0.000000109 27 6 -0.000000141 0.000000463 0.000000117 28 6 -0.000000115 0.000000663 0.000000196 29 6 0.000000073 0.000000989 0.000000327 30 6 0.000000096 0.000001114 0.000000609 31 6 0.000000114 0.000000860 0.000000484 32 1 0.000000757 -0.000000949 0.000000356 33 1 0.000000849 0.000000178 0.000000843 34 1 -0.000000146 -0.000000086 -0.000000128 35 1 0.000000035 0.000000812 0.000000287 36 1 -0.000000069 0.000000021 -0.000000068 37 1 0.000000030 -0.000000701 -0.000000196 38 1 -0.000000110 -0.000001314 -0.000000474 39 1 -0.000000462 -0.000001201 -0.000000855 40 1 -0.000000356 -0.000000563 -0.000000540 41 1 -0.000000227 0.000000221 -0.000000101 42 1 0.000000015 0.000001166 0.000000391 43 1 0.000000256 0.000001363 0.000000671 44 1 0.000000506 0.000000390 0.000000611 45 1 0.000000397 -0.000000015 0.000000391 46 1 -0.000000550 0.000000508 -0.000000307 47 1 -0.000000555 0.000000907 -0.000000176 48 1 -0.000000467 0.000000920 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000579 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 0.000000083 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.82D-12 DEPred=-2.38D-11 R=-7.63D-02 Trust test=-7.63D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.04440681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Quartic linear search produced a step of -0.49620. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 0.00000 -0.00000 3.27819 R2 3.23732 0.00000 -0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 -0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 0.00000 2.65017 R6 1.84663 0.00000 -0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 0.00000 2.19671 R16 2.04446 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-0.00000 -0.00000 2.64896 R35 2.61650 0.00000 -0.00000 0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 -0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 -0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 -0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 -0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 -0.00000 0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.507551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976215 6.694764 2 9 0 -1.996083 10.814595 2.800343 3 9 0 2.385676 9.362128 -0.037216 4 8 0 1.081144 8.426677 4.478197 5 7 0 1.112114 11.203154 5.091037 6 7 0 2.121025 10.930788 5.943342 7 7 0 2.693669 12.620094 4.554213 8 7 0 -0.489478 7.380934 6.490351 9 7 0 3.765178 4.212907 11.971177 10 6 0 3.042577 11.805249 5.581962 11 6 0 1.470615 12.207275 4.271778 12 6 0 -0.110444 10.433803 5.115697 13 6 0 -0.055378 9.193668 4.183585 14 6 0 -1.352719 8.342376 4.378587 15 6 0 -1.365409 7.118361 3.455843 16 6 0 -1.475688 7.893886 5.808072 17 6 0 -2.183918 7.277332 8.050172 18 6 0 -0.864559 7.032008 7.769080 19 6 0 2.980338 4.693053 11.260707 20 6 0 0.123024 6.437690 8.679482 21 6 0 -0.115287 6.360970 10.059323 22 6 0 0.815503 5.787411 10.908884 23 6 0 2.015229 5.282802 10.387687 24 6 0 2.268797 5.360796 9.012039 25 6 0 1.328249 5.933712 8.171152 26 6 0 0.068228 9.646935 2.734247 27 6 0 1.184633 9.290386 1.977404 28 6 0 1.298769 9.721229 0.664969 29 6 0 0.334485 10.506835 0.054047 30 6 0 -0.784006 10.869554 0.796806 31 6 0 -0.896213 10.438668 2.108270 32 1 0 3.999155 11.859981 6.084388 33 1 0 0.817743 12.603243 3.506347 34 1 0 0.899805 7.981506 5.328988 35 1 0 -2.211590 8.976510 4.141971 36 1 0 -2.733928 7.069895 8.956927 37 1 0 -1.029174 6.767810 10.479555 38 1 0 0.623825 5.734998 11.975147 39 1 0 3.197281 4.970199 8.609488 40 1 0 1.519191 5.987875 7.105240 41 1 0 1.957974 8.676790 2.422371 42 1 0 0.457839 10.824861 -0.975038 43 1 0 -1.571151 11.482241 0.371398 44 1 0 -0.941236 11.084636 4.838255 45 1 0 -0.252086 10.109413 6.148106 46 1 0 -0.484091 6.498935 3.637845 47 1 0 -2.259488 6.516007 3.635502 48 1 0 -1.365077 7.426620 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880611 5.595563 2.843476 0.000000 6 N 5.929243 5.180977 6.188523 3.081975 1.348521 7 N 7.626373 5.322561 5.638300 4.493412 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374076 9 N 9.342942 12.683793 13.138455 9.005812 10.160641 10 C 7.209984 5.840111 6.162428 4.059589 2.080916 11 C 6.591077 4.015305 5.244009 3.806207 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712596 3.806517 5.595229 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930841 4.261703 17 C 1.713113 6.333105 9.520158 4.973996 5.918816 18 C 2.540691 6.346390 8.771075 4.069493 5.336442 19 C 8.183348 11.567878 12.239157 7.971784 9.161687 20 C 3.979761 7.629691 9.468514 4.746037 6.046890 21 C 4.695408 8.721523 10.825981 6.070219 7.045361 22 C 6.069392 9.946157 11.621582 6.956295 7.953967 23 C 6.759370 10.210736 11.200747 6.758590 7.995041 24 C 6.292597 9.301521 9.895117 5.600525 7.130591 25 C 4.977809 7.982468 8.958208 4.462495 6.107441 26 C 5.260606 2.372589 3.623905 2.357199 3.010976 27 C 6.418348 3.621794 2.346561 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671297 29 C 7.834919 3.615025 2.350759 4.945468 5.144010 30 C 6.921816 2.342287 3.607605 4.795735 4.706058 31 C 5.601526 1.352775 4.066060 3.684372 3.676237 32 H 7.996725 6.915248 6.805632 4.783535 3.123007 33 H 6.773490 3.408126 5.051740 4.296228 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237392 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243668 10.599966 6.037769 6.842585 37 H 4.419285 8.733939 11.357560 6.574313 7.300241 38 H 6.766168 10.809406 12.671111 7.978630 8.805119 39 H 7.118209 9.740336 9.732072 5.787300 7.455008 40 H 4.921868 7.361149 7.946764 3.611232 5.605520 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112974 43 H 7.363313 2.554622 4.507585 5.765148 5.436248 44 H 4.147552 2.310565 6.148626 3.359227 2.072243 45 H 3.493728 3.840094 6.765681 2.719871 2.043210 46 H 4.204659 4.648919 5.471701 2.621515 5.175839 47 H 3.462401 4.386882 6.570146 3.939622 5.954463 48 H 4.608774 3.468557 4.877587 3.357379 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428830 0.000000 9 N 9.174310 11.262339 7.627447 0.000000 10 C 1.320809 1.357195 5.733685 9.949265 0.000000 11 C 2.201495 1.321381 5.661943 11.333829 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294095 4.408517 2.965740 10.002560 4.286390 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733888 6.924708 3.169296 10.357389 6.776255 16 C 4.709290 6.425942 1.304314 8.888203 5.980351 17 C 6.026525 8.034779 2.305407 7.756077 7.342366 18 C 5.239038 7.363631 1.377528 6.858529 6.544695 19 C 8.241488 10.387359 6.482332 1.162447 9.101393 20 C 5.627290 7.864361 2.461130 5.389824 6.850482 21 C 6.544129 8.796198 3.730671 4.829842 7.723926 22 C 7.267415 9.518136 4.875011 3.508292 8.339684 23 C 7.187707 9.398167 5.085758 2.591224 8.166563 24 C 6.361097 8.529369 4.248288 3.509031 7.341331 25 C 5.528327 7.723621 2.867696 4.831147 6.642121 26 C 4.020018 4.364045 4.422004 11.336533 4.649145 27 C 4.392768 4.472593 5.178353 11.502847 4.771721 28 C 5.477258 5.047314 6.527625 12.816206 5.617902 29 C 6.168895 5.503009 7.202512 13.906875 6.291064 30 C 5.910143 5.410797 6.683837 13.779427 6.198063 31 C 4.904456 4.860916 5.358900 12.560478 5.426615 32 H 2.100158 2.150233 6.354093 9.653330 1.081882 33 H 3.230263 2.148814 6.155130 12.277559 3.145609 34 H 3.250703 5.033360 1.907763 8.156677 4.390498 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896286 8.924539 3.349373 7.712747 8.196461 37 H 6.916023 9.122415 4.071971 5.633674 8.120429 38 H 8.100649 10.332427 5.833656 3.490685 9.141724 39 H 6.617800 8.672933 4.888208 3.492413 7.477148 40 H 5.113179 7.202323 2.520606 5.645557 6.203460 41 H 4.183817 4.542647 4.921151 10.694482 4.576749 42 H 7.116276 6.228516 8.275873 14.908417 7.115917 43 H 6.706924 6.081064 7.445289 14.692668 6.967122 44 H 3.259192 3.956114 4.080554 10.965837 4.116206 45 H 2.519572 4.185867 2.760088 9.209525 3.748491 46 H 5.634116 6.957475 2.985756 9.629467 6.661376 47 H 6.633650 7.914397 3.468601 10.539656 7.738003 48 H 6.077371 6.932104 4.175958 11.318650 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379092 1.552353 0.000000 14 C 4.787491 2.541780 1.563910 0.000000 15 C 5.882672 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965544 2.519061 1.503228 2.479230 17 C 7.206678 4.782650 4.811810 3.912256 4.669378 18 C 6.668400 4.379651 4.264190 3.667535 4.343077 19 C 10.372460 8.959369 8.919460 8.913839 9.256540 20 C 7.384576 5.359477 5.276393 4.929843 5.474043 21 C 8.377950 6.405266 6.523194 6.142310 6.763312 22 C 9.257160 7.483807 7.588851 7.339879 7.878809 23 C 9.254689 7.671061 7.620575 7.537463 7.927701 24 C 8.365492 6.824784 6.588374 6.593488 6.867882 25 C 7.388030 5.626408 5.333144 5.231903 5.558177 26 C 3.299398 2.514436 1.523585 2.534723 2.994946 27 C 3.722120 3.582389 2.532631 3.619745 3.661446 28 C 4.383951 4.722565 3.806927 4.766821 4.654218 29 C 4.687382 5.081692 4.350804 5.121834 5.093487 30 C 4.352959 4.392765 3.848346 4.420319 4.634647 31 C 3.662051 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584159 4.860730 5.903612 34 H 4.393249 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736176 2.167519 1.093514 2.153953 36 H 8.125360 5.740522 5.871101 4.948550 5.668961 37 H 8.623991 6.561596 6.817060 6.309180 7.040488 38 H 10.096995 8.346854 8.551734 8.271208 8.857160 39 H 8.612338 7.280013 6.928643 7.069272 7.210603 40 H 6.834603 5.136173 4.614373 4.607188 4.787172 41 H 4.015239 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999098 5.073584 4.697649 5.095491 5.347857 44 H 2.719971 1.091225 2.188401 2.810802 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066950 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862715 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025829 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772267 2.451104 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942163 3.762422 2.451260 2.423765 25 C 4.157944 3.762349 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282113 6.756336 27 C 4.868423 7.230355 6.545454 10.513788 7.360892 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527719 6.852622 6.606898 11.480716 7.760638 32 H 6.766104 7.943259 7.057140 8.899277 7.152632 33 H 5.721522 7.617194 7.213855 11.286188 8.078243 34 H 2.424905 4.172536 3.157306 7.094212 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825989 2.737690 2.728291 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183245 5.881581 4.632050 2.674479 3.407269 40 H 3.779527 4.033437 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514816 8.776122 8.661960 13.615659 9.866204 44 H 3.377435 5.133832 5.001941 9.873144 6.122236 45 H 2.553700 3.920524 3.531728 8.119372 4.475502 46 H 2.763881 4.792071 4.182825 8.565716 5.078429 47 H 2.689415 4.480473 4.393011 9.429883 5.578909 48 H 3.434330 5.703753 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030441 9.070780 9.022838 7.913544 6.703404 27 C 8.694175 9.600960 9.353260 8.130386 7.046304 28 C 10.076943 10.983910 10.711871 9.467202 8.407672 29 C 10.839559 11.846174 11.700407 10.510419 9.369548 30 C 10.323213 11.429818 11.446943 10.351622 9.121685 31 C 8.969766 10.100246 10.178811 9.135869 7.874097 32 H 7.935229 8.383765 8.106394 7.335168 6.827077 33 H 9.098242 10.062462 10.118086 9.212559 8.154978 34 H 5.102217 5.996366 5.841028 4.723043 3.529154 35 H 6.800779 8.069992 8.397526 7.540877 6.166311 36 H 2.928333 4.248925 5.272121 5.286900 4.290645 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245270 9.037404 8.658446 7.383506 6.400744 42 H 11.916875 12.912453 12.737794 11.527241 10.408350 43 H 11.054539 12.213346 12.313456 11.264012 10.001443 44 H 7.089059 8.246167 8.555592 7.777348 6.541467 45 H 5.419147 6.518010 6.812557 6.091496 4.901699 46 H 6.433539 7.420460 7.299722 6.144568 4.914766 47 H 6.774002 7.930228 8.086160 7.123695 5.812319 48 H 7.826132 8.928375 8.927832 7.816196 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619003 5.602826 6.421561 7.185111 7.198479 33 H 3.146056 3.667056 4.075637 4.067781 3.593451 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335674 9.140618 10.510381 11.159350 10.518557 38 H 10.050183 10.625919 12.011066 12.843939 12.381477 39 H 8.135188 8.166964 9.449445 10.585155 10.568398 40 H 5.882142 6.108453 7.447389 8.458360 8.302521 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321363 3.651561 4.732838 5.438468 5.221471 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232595 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464849 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021869 4.968823 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850473 8.748189 8.540558 5.215073 5.204980 37 H 9.141734 8.398321 9.278417 5.632261 6.814796 38 H 11.035864 9.143813 10.905548 7.020997 8.938995 39 H 9.430094 7.381614 9.485126 5.010793 8.078683 40 H 7.114312 6.455539 7.563541 2.741036 5.624201 41 H 3.368866 5.263980 4.229913 3.170420 4.520191 42 H 3.389600 7.965418 4.834768 6.929700 6.060201 43 H 2.135722 7.988069 4.097727 6.552745 4.572316 44 H 2.805730 5.153782 2.678462 3.641382 2.557891 45 H 4.104094 4.598000 3.787165 2.554563 3.024517 46 H 4.246285 7.404449 6.242967 2.640672 3.062152 47 H 4.424729 8.586368 6.822059 3.872559 2.512545 48 H 3.062971 7.870791 5.724478 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305610 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301482 4.958980 4.305259 0.000000 40 H 4.763248 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802584 10.084128 7.318136 5.417754 42 H 11.087429 12.242491 13.915515 11.560482 9.477014 43 H 9.722765 11.166667 13.133762 11.533029 9.224039 44 H 6.024562 7.104012 9.055565 8.290709 6.096712 45 H 4.825731 5.525543 7.338742 6.660935 4.587004 46 H 5.803481 6.868654 8.445216 6.372344 4.036972 47 H 5.371168 6.958314 8.858507 7.543632 5.157172 48 H 6.700471 8.105882 9.917542 8.081712 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393712 6.056791 4.762207 4.403497 47 H 4.891592 6.870748 5.982614 4.904771 4.822386 48 H 3.550467 5.129568 4.542702 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695275585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000013 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 0.000000496 0.000000162 2 9 0.000000265 0.000001006 0.000000620 3 9 -0.000000254 0.000000573 0.000000019 4 8 -0.000000092 0.000000010 -0.000000091 5 7 0.000000617 -0.000000120 0.000000490 6 7 0.000000519 -0.000000478 0.000000260 7 7 0.000000846 -0.000000309 0.000000575 8 7 -0.000000230 -0.000000015 -0.000000143 9 7 -0.000000473 -0.000001928 -0.000001075 10 6 0.000000710 -0.000000635 0.000000417 11 6 0.000000672 -0.000000043 0.000000578 12 6 0.000000397 0.000000164 0.000000381 13 6 0.000000036 0.000000326 0.000000175 14 6 -0.000000107 0.000000597 0.000000067 15 6 -0.000000456 0.000000721 -0.000000128 16 6 0.000000048 0.000000248 0.000000094 17 6 -0.000000084 0.000000083 -0.000000019 18 6 -0.000000168 -0.000000105 -0.000000337 19 6 -0.000000405 -0.000001645 -0.000000912 20 6 -0.000000234 -0.000000535 -0.000000387 21 6 -0.000000102 -0.000000795 -0.000000249 22 6 -0.000000072 -0.000001149 -0.000000561 23 6 -0.000000416 -0.000001224 -0.000000778 24 6 -0.000000436 -0.000001095 -0.000000633 25 6 -0.000000251 -0.000000751 -0.000000548 26 6 0.000000021 0.000000549 0.000000296 27 6 -0.000000045 0.000000444 0.000000033 28 6 -0.000000114 0.000000693 0.000000114 29 6 0.000000021 0.000000989 0.000000395 30 6 0.000000204 0.000001095 0.000000460 31 6 0.000000152 0.000000904 0.000000411 32 1 0.000000792 -0.000000907 0.000000341 33 1 0.000000736 0.000000262 0.000000711 34 1 -0.000000130 -0.000000100 -0.000000137 35 1 -0.000000019 0.000000813 0.000000271 36 1 -0.000000052 0.000000031 -0.000000025 37 1 -0.000000023 -0.000000600 -0.000000218 38 1 -0.000000107 -0.000001245 -0.000000566 39 1 -0.000000567 -0.000001205 -0.000000866 40 1 -0.000000446 -0.000000567 -0.000000574 41 1 -0.000000187 0.000000200 -0.000000088 42 1 0.000000013 0.000001153 0.000000433 43 1 0.000000263 0.000001346 0.000000700 44 1 0.000000503 0.000000401 0.000000557 45 1 0.000000394 -0.000000013 0.000000330 46 1 -0.000000579 0.000000516 -0.000000310 47 1 -0.000000581 0.000000903 -0.000000168 48 1 -0.000000471 0.000000942 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000569 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 0.000000027 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 3.00D-11 DEPred=-2.51D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-9.82557708D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 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0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.793935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814591 2.800341 3 9 0 2.385682 9.362134 -0.037213 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112109 11.203155 5.091038 6 7 0 2.121024 10.930788 5.943338 7 7 0 2.693656 12.620105 4.554218 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765176 4.212901 11.971175 10 6 0 3.042571 11.805255 5.581961 11 6 0 1.470604 12.207283 4.271784 12 6 0 -0.110447 10.433800 5.115697 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365405 7.118358 3.455841 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032008 7.769079 19 6 0 2.980336 4.693048 11.260706 20 6 0 0.123025 6.437690 8.679482 21 6 0 -0.115277 6.360989 10.059325 22 6 0 0.815513 5.787429 10.908886 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268787 5.360773 9.012035 25 6 0 1.328240 5.933690 8.171148 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506837 0.054048 30 6 0 -0.784004 10.869553 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999151 11.859988 6.084384 33 1 0 0.817728 12.603253 3.506357 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211590 8.976506 4.141968 36 1 0 -2.733924 7.069901 8.956929 37 1 0 -1.029156 6.767847 10.479559 38 1 0 0.623842 5.735032 11.975151 39 1 0 3.197263 4.970160 8.609482 40 1 0 1.519175 5.987839 7.105234 41 1 0 1.957979 8.676794 2.422373 42 1 0 0.457845 10.824864 -0.975036 43 1 0 -1.571149 11.482239 0.371397 44 1 0 -0.941240 11.084632 4.838256 45 1 0 -0.252088 10.109409 6.148107 46 1 0 -0.484087 6.498933 3.637844 47 1 0 -2.259485 6.516003 3.635499 48 1 0 -1.365072 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880610 5.595561 2.843478 0.000000 6 N 5.929240 5.180975 6.188514 3.081974 1.348521 7 N 7.626367 5.322558 5.638303 4.493419 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342941 12.683794 13.138455 9.005812 10.160645 10 C 7.209980 5.840108 6.162423 4.059591 2.080916 11 C 6.591069 4.015303 5.244014 3.806214 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806517 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771074 4.069492 5.336440 19 C 8.183347 11.567878 12.239156 7.971784 9.161690 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721516 10.825975 6.070212 7.045347 22 C 6.069393 9.946152 11.621576 6.956289 7.953956 23 C 6.759370 10.210736 11.200746 6.758590 7.995043 24 C 6.292596 9.301527 9.895122 5.600531 7.130607 25 C 4.977808 7.982474 8.958214 4.462502 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921815 2.342287 3.607605 4.795734 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996723 6.915246 6.805623 4.783537 3.123007 33 H 6.773481 3.408123 5.051753 4.296236 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037767 6.842578 37 H 4.419286 8.733927 11.357549 6.574301 7.300214 38 H 6.766169 10.809397 12.671102 7.978621 8.805100 39 H 7.118208 9.740346 9.732083 5.787312 7.455035 40 H 4.921866 7.361160 7.946776 3.611249 5.605552 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363311 2.554621 4.507585 5.765148 5.436246 44 H 4.147544 2.310566 6.148626 3.359227 2.072243 45 H 3.493722 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648919 5.471704 2.621515 5.175840 47 H 3.462407 4.386882 6.570148 3.939622 5.954464 48 H 4.608777 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428834 0.000000 9 N 9.174315 11.262348 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949274 0.000000 11 C 2.201495 1.321381 5.661946 11.333836 2.085490 12 C 2.431347 3.599747 3.369474 10.035817 3.469843 13 C 3.294093 4.408519 2.965740 10.002560 4.286390 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924712 3.169295 10.357387 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980353 17 C 6.026523 8.034774 2.305407 7.756076 7.342363 18 C 5.239038 7.363631 1.377528 6.858528 6.544695 19 C 8.241494 10.387367 6.482331 1.162447 9.101401 20 C 5.627292 7.864363 2.461130 5.389824 6.850485 21 C 6.544116 8.796183 3.730669 4.829842 7.723913 22 C 7.267405 9.518124 4.875009 3.508292 8.339673 23 C 7.187712 9.398174 5.085758 2.591224 8.166570 24 C 6.361117 8.529394 4.248289 3.509031 7.341356 25 C 5.528348 7.723645 2.867697 4.831147 6.642145 26 C 4.020013 4.364046 4.422004 11.336533 4.649142 27 C 4.392761 4.472596 5.178353 11.502847 4.771718 28 C 5.477251 5.047316 6.527625 12.816205 5.617897 29 C 6.168888 5.503008 7.202513 13.906875 6.291059 30 C 5.910138 5.410795 6.683837 13.779427 6.198058 31 C 4.904452 4.860915 5.358900 12.560478 5.426611 32 H 2.100158 2.150233 6.354098 9.653341 1.081882 33 H 3.230263 2.148814 6.155132 12.277565 3.145609 34 H 3.250704 5.033367 1.907763 8.156677 4.390502 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896282 8.924531 3.349373 7.712745 8.196456 37 H 6.915997 9.122386 4.071968 5.633674 8.120401 38 H 8.100630 10.332406 5.833654 3.490685 9.141703 39 H 6.617832 8.672972 4.888210 3.492413 7.477188 40 H 5.113215 7.202364 2.520609 5.645557 6.203501 41 H 4.183810 4.542652 4.921152 10.694481 4.576746 42 H 7.116269 6.228515 8.275873 14.908417 7.115911 43 H 6.706919 6.081060 7.445289 14.692668 6.967117 44 H 3.259192 3.956113 4.080553 10.965837 4.116205 45 H 2.519574 4.185867 2.760088 9.209525 3.748492 46 H 5.634115 6.957481 2.985754 9.629464 6.661378 47 H 6.633650 7.914399 3.468600 10.539654 7.738004 48 H 6.077369 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912257 4.669381 18 C 6.668398 4.379648 4.264189 3.667534 4.343078 19 C 10.372465 8.959370 8.919459 8.913838 9.256539 20 C 7.384577 5.359475 5.276392 4.929842 5.474044 21 C 8.377935 6.405253 6.523186 6.142308 6.763315 22 C 9.257148 7.483796 7.588845 7.339877 7.878811 23 C 9.254693 7.671060 7.620574 7.537462 7.927700 24 C 8.365511 6.824794 6.588380 6.593489 6.867879 25 C 7.388049 5.626419 5.333151 5.231904 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352959 4.392765 3.848346 4.420319 4.634648 31 C 3.662051 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584164 4.860732 5.903617 34 H 4.393255 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623963 6.561574 6.817047 6.309177 7.040492 38 H 10.096975 8.346838 8.551724 8.271205 8.857163 39 H 8.612370 7.280031 6.928654 7.069274 7.210597 40 H 6.834638 5.136194 4.614388 4.607191 4.787164 41 H 4.015246 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402369 22 C 5.975372 4.403253 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766106 7.943257 7.057142 8.899288 7.152636 33 H 5.721521 7.617186 7.213852 11.286192 8.078242 34 H 2.424905 4.172534 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377433 5.133824 5.001936 9.873143 6.122233 45 H 2.553699 3.920517 3.531724 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480478 4.393013 9.429881 5.578910 48 H 3.434331 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022838 7.913549 6.703410 27 C 8.694168 9.600954 9.353259 8.130392 7.046310 28 C 10.076937 10.983904 10.711871 9.467208 8.407677 29 C 10.839553 11.846169 11.700407 10.510425 9.369553 30 C 10.323207 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178810 9.135875 7.874103 32 H 7.935216 8.383755 8.106403 7.335196 6.827104 33 H 9.098227 10.062450 10.118089 9.212577 8.154996 34 H 5.102211 5.996361 5.841028 4.723049 3.529161 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037398 8.658446 7.383512 6.400750 42 H 11.916869 12.912447 12.737793 11.527246 10.408355 43 H 11.054533 12.213341 12.313456 11.264017 10.001448 44 H 7.089046 8.246156 8.555591 7.777356 6.541476 45 H 5.419133 6.517999 6.812556 6.091506 4.901710 46 H 6.433542 7.420461 7.299720 6.144563 4.914761 47 H 6.774008 7.930233 8.086160 7.123689 5.812312 48 H 7.826133 8.928376 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602821 6.421553 7.185104 7.198473 33 H 3.146063 3.667067 4.075649 4.067790 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335662 9.140607 10.510370 11.159339 10.518546 38 H 10.050174 10.625910 12.011057 12.843930 12.381468 39 H 8.135199 8.166975 9.449456 10.585165 10.568408 40 H 5.882155 6.108467 7.447401 8.458371 8.302532 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464845 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021872 4.968830 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748185 8.540547 5.215072 5.204980 37 H 9.141722 8.398293 9.278388 5.632251 6.814791 38 H 11.035855 9.143792 10.905527 7.020989 8.938992 39 H 9.430104 7.381658 9.485156 5.010804 8.078686 40 H 7.114324 6.455583 7.563573 2.741053 5.624204 41 H 3.368866 5.263975 4.229925 3.170420 4.520192 42 H 3.389600 7.965409 4.834776 6.929699 6.060202 43 H 2.135722 7.988063 4.097728 6.552745 4.572316 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024518 46 H 4.246286 7.404451 6.242975 2.640671 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512545 48 H 3.062971 7.870789 5.724484 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802573 10.084119 7.318148 5.417768 42 H 11.087428 12.242479 13.915505 11.560492 9.477025 43 H 9.722763 11.166655 13.133753 11.533038 9.224050 44 H 6.024553 7.103989 9.055549 8.290725 6.096731 45 H 4.825723 5.525518 7.338724 6.660951 4.587026 46 H 5.803485 6.868659 8.445220 6.372336 4.036962 47 H 5.371174 6.958325 8.858515 7.543622 5.157158 48 H 6.700474 8.105884 9.917544 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393714 6.056792 4.762207 4.403496 47 H 4.891594 6.870750 5.982614 4.904770 4.822386 48 H 3.550469 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695026447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000012 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3608 3442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2425 566. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000000485 0.000000140 2 9 0.000000335 0.000000986 0.000000587 3 9 -0.000000215 0.000000556 -0.000000016 4 8 -0.000000091 0.000000018 -0.000000055 5 7 0.000000600 -0.000000102 0.000000450 6 7 0.000000508 -0.000000440 0.000000329 7 7 0.000000840 -0.000000349 0.000000538 8 7 -0.000000141 -0.000000023 -0.000000120 9 7 -0.000000384 -0.000001990 -0.000000997 10 6 0.000000736 -0.000000632 0.000000411 11 6 0.000000653 -0.000000049 0.000000586 12 6 0.000000406 0.000000188 0.000000360 13 6 0.000000050 0.000000309 0.000000137 14 6 -0.000000127 0.000000528 0.000000096 15 6 -0.000000476 0.000000766 -0.000000130 16 6 -0.000000236 0.000000402 -0.000000029 17 6 -0.000000054 0.000000072 -0.000000052 18 6 -0.000000102 -0.000000208 -0.000000097 19 6 -0.000000564 -0.000001528 -0.000001054 20 6 -0.000000200 -0.000000546 -0.000000390 21 6 -0.000000122 -0.000000747 -0.000000411 22 6 -0.000000185 -0.000001120 -0.000000549 23 6 -0.000000225 -0.000001339 -0.000000666 24 6 -0.000000416 -0.000001066 -0.000000683 25 6 -0.000000416 -0.000000680 -0.000000532 26 6 0.000000044 0.000000566 0.000000174 27 6 -0.000000132 0.000000460 0.000000115 28 6 -0.000000096 0.000000668 0.000000154 29 6 0.000000035 0.000000995 0.000000345 30 6 0.000000121 0.000001108 0.000000575 31 6 0.000000165 0.000000870 0.000000458 32 1 0.000000776 -0.000000914 0.000000339 33 1 0.000000767 0.000000253 0.000000729 34 1 -0.000000130 -0.000000095 -0.000000144 35 1 0.000000021 0.000000799 0.000000281 36 1 -0.000000073 0.000000020 -0.000000038 37 1 -0.000000005 -0.000000657 -0.000000221 38 1 -0.000000135 -0.000001275 -0.000000537 39 1 -0.000000533 -0.000001184 -0.000000878 40 1 -0.000000410 -0.000000555 -0.000000546 41 1 -0.000000211 0.000000212 -0.000000097 42 1 0.000000016 0.000001163 0.000000398 43 1 0.000000259 0.000001357 0.000000679 44 1 0.000000513 0.000000385 0.000000595 45 1 0.000000402 0.000000001 0.000000326 46 1 -0.000000570 0.000000514 -0.000000311 47 1 -0.000000565 0.000000900 -0.000000178 48 1 -0.000000470 0.000000922 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000031 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.00D-11 DEPred=-2.79D-12 R= 1.79D+01 Trust test= 1.79D+01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.10837315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 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0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.368555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996083 10.814597 2.800343 3 9 0 2.385672 9.362122 -0.037219 4 8 0 1.081143 8.426678 4.478197 5 7 0 1.112117 11.203153 5.091037 6 7 0 2.121024 10.930788 5.943346 7 7 0 2.693678 12.620084 4.554210 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765181 4.212910 11.971176 10 6 0 3.042581 11.805244 5.581964 11 6 0 1.470625 12.207268 4.271773 12 6 0 -0.110443 10.433805 5.115696 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342379 4.378588 15 6 0 -1.365413 7.118364 3.455845 16 6 0 -1.475689 7.893889 5.808074 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980340 4.693056 11.260707 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115295 6.360952 10.059321 22 6 0 0.815496 5.787394 10.908882 23 6 0 2.015230 5.282804 10.387687 24 6 0 2.268806 5.360816 9.012042 25 6 0 1.328258 5.933731 8.171155 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290383 1.977403 28 6 0 1.298766 9.721226 0.664967 29 6 0 0.334482 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999157 11.859976 6.084393 33 1 0 0.817757 12.603234 3.506337 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976514 4.141973 36 1 0 -2.733929 7.069897 8.956928 37 1 0 -1.029190 6.767776 10.479552 38 1 0 0.623810 5.734967 11.975143 39 1 0 3.197297 4.970234 8.609492 40 1 0 1.519206 5.987908 7.105244 41 1 0 1.957971 8.676787 2.422369 42 1 0 0.457836 10.824857 -0.975040 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941234 11.084640 4.838254 45 1 0 -0.252086 10.109415 6.148105 46 1 0 -0.484094 6.498938 3.637845 47 1 0 -2.259492 6.516010 3.635506 48 1 0 -1.365083 7.426623 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440886 3.880613 5.595564 2.843474 0.000000 6 N 5.929241 5.180979 6.188531 3.081978 1.348521 7 N 7.626375 5.322564 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138454 9.005811 10.160638 10 C 7.209984 5.840114 6.162434 4.059587 2.080916 11 C 6.591080 4.015308 5.244004 3.806201 1.344607 12 C 4.083920 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712594 3.806516 5.595228 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930841 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918817 18 C 2.540691 6.346391 8.771074 4.069494 5.336442 19 C 8.183348 11.567878 12.239155 7.971783 9.161684 20 C 3.979761 7.629692 9.468514 4.746037 6.046890 21 C 4.695407 8.721529 10.825986 6.070225 7.045374 22 C 6.069392 9.946163 11.621586 6.956300 7.953977 23 C 6.759371 10.210737 11.200746 6.758590 7.995039 24 C 6.292598 9.301517 9.895111 5.600519 7.130576 25 C 4.977810 7.982463 8.958202 4.462487 6.107426 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945469 5.144012 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996724 6.915251 6.805640 4.783535 3.123007 33 H 6.773496 3.408129 5.051728 4.296220 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842586 37 H 4.419284 8.733951 11.357569 6.574324 7.300265 38 H 6.766167 10.809414 12.671118 7.978638 8.805136 39 H 7.118210 9.740328 9.732062 5.787289 7.454984 40 H 4.921870 7.361139 7.946752 3.611216 5.605492 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147556 2.310565 6.148626 3.359227 2.072243 45 H 3.493730 3.840094 6.765681 2.719871 2.043209 46 H 4.204658 4.648918 5.471698 2.621515 5.175838 47 H 3.462399 4.386882 6.570145 3.939622 5.954463 48 H 4.608772 3.468555 4.877587 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428826 0.000000 9 N 9.174305 11.262330 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949257 0.000000 11 C 2.201495 1.321381 5.661941 11.333823 2.085491 12 C 2.431347 3.599747 3.369474 10.035816 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286390 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733889 6.924706 3.169296 10.357390 6.776255 16 C 4.709289 6.425941 1.304314 8.888203 5.980349 17 C 6.026524 8.034781 2.305407 7.756078 7.342365 18 C 5.239036 7.363630 1.377528 6.858529 6.544692 19 C 8.241483 10.387351 6.482332 1.162447 9.101385 20 C 5.627288 7.864358 2.461130 5.389824 6.850478 21 C 6.544140 8.796210 3.730673 4.829841 7.723938 22 C 7.267424 9.518145 4.875012 3.508292 8.339693 23 C 7.187703 9.398161 5.085758 2.591224 8.166556 24 C 6.361079 8.529347 4.248287 3.509031 7.341309 25 C 5.528308 7.723599 2.867694 4.831147 6.642099 26 C 4.020022 4.364044 4.422004 11.336532 4.649148 27 C 4.392775 4.472590 5.178353 11.502846 4.771726 28 C 5.477266 5.047313 6.527624 12.816205 5.617907 29 C 6.168901 5.503010 7.202512 13.906874 6.291070 30 C 5.910148 5.410800 6.683837 13.779426 6.198068 31 C 4.904460 4.860918 5.358900 12.560477 5.426619 32 H 2.100158 2.150233 6.354089 9.653319 1.081882 33 H 3.230263 2.148814 6.155128 12.277554 3.145609 34 H 3.250703 5.033355 1.907763 8.156677 4.390495 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896284 8.924541 3.349373 7.712748 8.196460 37 H 6.916046 9.122442 4.071974 5.633673 8.120453 38 H 8.100665 10.332446 5.833657 3.490685 9.141742 39 H 6.617772 8.672898 4.888206 3.492413 7.477113 40 H 5.113146 7.202286 2.520603 5.645556 6.203423 41 H 4.183825 4.542642 4.921151 10.694481 4.576752 42 H 7.116283 6.228518 8.275873 14.908416 7.115923 43 H 6.706928 6.081068 7.445289 14.692668 6.967128 44 H 3.259191 3.956116 4.080555 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957471 2.985757 9.629468 6.661375 47 H 6.633651 7.914394 3.468601 10.539656 7.738002 48 H 6.077375 6.932102 4.175959 11.318651 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206681 4.782653 4.811811 3.912256 4.669376 18 C 6.668400 4.379653 4.264191 3.667535 4.343077 19 C 10.372455 8.959369 8.919459 8.913839 9.256541 20 C 7.384575 5.359479 5.276394 4.929843 5.474043 21 C 8.377963 6.405278 6.523200 6.142312 6.763310 22 C 9.257170 7.483816 7.588857 7.339881 7.878808 23 C 9.254685 7.671062 7.620575 7.537463 7.927702 24 C 8.365474 6.824776 6.588368 6.593487 6.867885 25 C 7.388012 5.626398 5.333138 5.231901 5.558180 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661445 28 C 4.383947 4.722565 3.806927 4.766820 4.654217 29 C 4.687380 5.081692 4.350804 5.121834 5.093486 30 C 4.352959 4.392765 3.848346 4.420318 4.634646 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584155 4.860728 5.903607 34 H 4.393244 2.660799 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125363 5.740524 5.871102 4.948550 5.668959 37 H 8.624017 6.561617 6.817072 6.309185 7.040485 38 H 10.097014 8.346869 8.551742 8.271210 8.857157 39 H 8.612309 7.279998 6.928633 7.069269 7.210608 40 H 6.834571 5.136153 4.614360 4.607185 4.787178 41 H 4.015233 3.823540 2.724450 3.859961 3.813350 42 H 5.519587 6.129676 5.434664 6.172694 6.057645 43 H 4.999100 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088494 31 C 4.527720 6.852623 6.606899 11.480716 7.760638 32 H 6.766102 7.943257 7.057136 8.899267 7.152627 33 H 5.721522 7.617199 7.213856 11.286183 8.078243 34 H 2.424905 4.172536 3.157306 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779526 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748413 6.894349 42 H 7.638045 10.050784 9.622582 13.916734 10.609860 43 H 6.514817 8.776123 8.661961 13.615659 9.866205 44 H 3.377437 5.133836 5.001944 9.873144 6.122239 45 H 2.553700 3.920527 3.531730 8.119373 4.475504 46 H 2.763882 4.792070 4.182825 8.565718 5.078430 47 H 2.689415 4.480470 4.393010 9.429882 5.578908 48 H 3.434330 5.703752 5.399355 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030447 9.070785 9.022838 7.913538 6.703398 27 C 8.694180 9.600964 9.353259 8.130380 7.046298 28 C 10.076948 10.983914 10.711871 9.467196 8.407666 29 C 10.839565 11.846179 11.700407 10.510414 9.369542 30 C 10.323220 11.429823 11.446943 10.351617 9.121680 31 C 8.969773 10.100252 10.178811 9.135864 7.874091 32 H 7.935240 8.383772 8.106386 7.335143 6.827053 33 H 9.098256 10.062472 10.118083 9.212543 8.154962 34 H 5.102222 5.996371 5.841028 4.723037 3.529147 35 H 6.800781 8.069994 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037408 8.658446 7.383500 6.400737 42 H 11.916881 12.912457 12.737793 11.527236 10.408344 43 H 11.054546 12.213352 12.313456 11.264008 10.001438 44 H 7.089072 8.246177 8.555593 7.777340 6.541459 45 H 5.419160 6.518021 6.812558 6.091488 4.901689 46 H 6.433537 7.420458 7.299723 6.144572 4.914771 47 H 6.773996 7.930223 8.086160 7.123700 5.812324 48 H 7.826131 8.928374 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602832 6.421569 7.185119 7.198486 33 H 3.146049 3.667044 4.075626 4.067773 3.593447 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335685 9.140629 10.510391 11.159361 10.518569 38 H 10.050191 10.625926 12.011074 12.843947 12.381485 39 H 8.135178 8.166953 9.449435 10.585145 10.568389 40 H 5.882130 6.108441 7.447377 8.458349 8.302510 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984974 4.050222 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635486 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021866 4.968817 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850474 8.748186 8.540564 5.215074 5.204980 37 H 9.141745 8.398345 9.278443 5.632271 6.814800 38 H 11.035872 9.143830 10.905567 7.021004 8.938998 39 H 9.430085 7.381575 9.485098 5.010784 8.078680 40 H 7.114301 6.455500 7.563512 2.741020 5.624197 41 H 3.368866 5.263986 4.229901 3.170420 4.520191 42 H 3.389600 7.965426 4.834760 6.929700 6.060201 43 H 2.135722 7.988075 4.097726 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641382 2.557892 45 H 4.104093 4.597998 3.787167 2.554563 3.024515 46 H 4.246283 7.404449 6.242960 2.640673 3.062152 47 H 4.424729 8.586368 6.822056 3.872559 2.512546 48 H 3.062969 7.870794 5.724472 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305601 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802594 10.084135 7.318125 5.417740 42 H 11.087429 12.242501 13.915522 11.560472 9.477003 43 H 9.722765 11.166678 13.133771 11.533020 9.224029 44 H 6.024566 7.104034 9.055581 8.290695 6.096695 45 H 4.825733 5.525566 7.338758 6.660920 4.586984 46 H 5.803481 6.868650 8.445214 6.372350 4.036982 47 H 5.371165 6.958304 8.858499 7.543640 5.157183 48 H 6.700469 8.105880 9.917540 8.081716 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403497 47 H 4.891591 6.870747 5.982614 4.904772 4.822385 48 H 3.550468 5.129567 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696219854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000005 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1357. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2944 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000506 0.000000132 2 9 0.000000260 0.000001012 0.000000605 3 9 -0.000000243 0.000000574 0.000000006 4 8 -0.000000110 0.000000013 -0.000000092 5 7 0.000000517 -0.000000069 0.000000420 6 7 0.000000635 -0.000000531 0.000000264 7 7 0.000000785 -0.000000335 0.000000610 8 7 -0.000000267 0.000000031 -0.000000185 9 7 -0.000000486 -0.000001914 -0.000001087 10 6 0.000000719 -0.000000603 0.000000418 11 6 0.000000779 -0.000000023 0.000000591 12 6 0.000000353 0.000000123 0.000000423 13 6 0.000000047 0.000000331 0.000000148 14 6 -0.000000134 0.000000621 0.000000106 15 6 -0.000000430 0.000000707 -0.000000130 16 6 0.000000100 0.000000248 0.000000042 17 6 -0.000000094 0.000000067 -0.000000013 18 6 -0.000000168 -0.000000148 -0.000000241 19 6 -0.000000290 -0.000001734 -0.000000811 20 6 -0.000000218 -0.000000556 -0.000000308 21 6 -0.000000138 -0.000000736 -0.000000367 22 6 -0.000000181 -0.000001096 -0.000000539 23 6 -0.000000394 -0.000001233 -0.000000733 24 6 -0.000000429 -0.000001081 -0.000000785 25 6 -0.000000327 -0.000000747 -0.000000565 26 6 0.000000037 0.000000564 0.000000271 27 6 -0.000000078 0.000000461 0.000000050 28 6 -0.000000099 0.000000658 0.000000175 29 6 0.000000004 0.000001006 0.000000370 30 6 0.000000186 0.000001101 0.000000460 31 6 0.000000192 0.000000884 0.000000455 32 1 0.000000766 -0.000000906 0.000000331 33 1 0.000000721 0.000000249 0.000000705 34 1 -0.000000118 -0.000000097 -0.000000147 35 1 -0.000000022 0.000000788 0.000000275 36 1 -0.000000022 0.000000027 -0.000000029 37 1 0.000000003 -0.000000602 -0.000000224 38 1 -0.000000102 -0.000001253 -0.000000527 39 1 -0.000000536 -0.000001219 -0.000000865 40 1 -0.000000450 -0.000000561 -0.000000565 41 1 -0.000000180 0.000000203 -0.000000100 42 1 0.000000016 0.000001154 0.000000425 43 1 0.000000259 0.000001349 0.000000698 44 1 0.000000512 0.000000402 0.000000528 45 1 0.000000390 0.000000003 0.000000357 46 1 -0.000000594 0.000000515 -0.000000315 47 1 -0.000000587 0.000000902 -0.000000169 48 1 -0.000000471 0.000000943 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000029 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -3.27D-11 DEPred=-9.37D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.83356720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 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0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.251672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385681 9.362133 -0.037213 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112110 11.203155 5.091037 6 7 0 2.121026 10.930788 5.943337 7 7 0 2.693657 12.620105 4.554216 8 7 0 -0.489477 7.380930 6.490349 9 7 0 3.765175 4.212900 11.971176 10 6 0 3.042572 11.805256 5.581959 11 6 0 1.470604 12.207283 4.271783 12 6 0 -0.110446 10.433801 5.115697 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365405 7.118358 3.455842 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032008 7.769080 19 6 0 2.980335 4.693047 11.260706 20 6 0 0.123025 6.437690 8.679482 21 6 0 -0.115278 6.360986 10.059325 22 6 0 0.815511 5.787426 10.908886 23 6 0 2.015227 5.282798 10.387686 24 6 0 2.268788 5.360775 9.012036 25 6 0 1.328242 5.933693 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506837 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999152 11.859989 6.084381 33 1 0 0.817728 12.603253 3.506356 34 1 0 0.899806 7.981505 5.328987 35 1 0 -2.211589 8.976506 4.141969 36 1 0 -2.733925 7.069901 8.956929 37 1 0 -1.029159 6.767841 10.479558 38 1 0 0.623839 5.735026 11.975151 39 1 0 3.197265 4.970164 8.609484 40 1 0 1.519177 5.987844 7.105235 41 1 0 1.957978 8.676793 2.422372 42 1 0 0.457844 10.824864 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 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6.333102 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239157 7.971784 9.161691 20 C 3.979761 7.629691 9.468514 4.746037 6.046891 21 C 4.695408 8.721517 10.825976 6.070214 7.045351 22 C 6.069393 9.946153 11.621578 6.956290 7.953959 23 C 6.759370 10.210736 11.200747 6.758590 7.995044 24 C 6.292597 9.301526 9.895123 5.600531 7.130606 25 C 4.977808 7.982473 8.958214 4.462502 6.107457 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795734 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996724 6.915245 6.805622 4.783537 3.123007 33 H 6.773481 3.408122 5.051754 4.296237 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842579 37 H 4.419286 8.733928 11.357551 6.574303 7.300219 38 H 6.766168 10.809398 12.671104 7.978623 8.805104 39 H 7.118208 9.740345 9.732082 5.787311 7.455033 40 H 4.921867 7.361158 7.946775 3.611247 5.605548 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436246 44 H 4.147544 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648920 5.471703 2.621515 5.175840 47 H 3.462406 4.386882 6.570148 3.939622 5.954464 48 H 4.608776 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174317 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949277 0.000000 11 C 2.201495 1.321381 5.661947 11.333837 2.085490 12 C 2.431347 3.599747 3.369474 10.035817 3.469843 13 C 3.294093 4.408519 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924712 3.169295 10.357387 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980353 17 C 6.026524 8.034775 2.305407 7.756076 7.342365 18 C 5.239040 7.363632 1.377528 6.858528 6.544697 19 C 8.241495 10.387369 6.482331 1.162447 9.101404 20 C 5.627294 7.864365 2.461130 5.389824 6.850487 21 C 6.544120 8.796187 3.730670 4.829841 7.723917 22 C 7.267409 9.518129 4.875010 3.508292 8.339678 23 C 7.187714 9.398176 5.085758 2.591224 8.166572 24 C 6.361116 8.529393 4.248289 3.509031 7.341356 25 C 5.528347 7.723644 2.867697 4.831147 6.642144 26 C 4.020013 4.364045 4.422004 11.336533 4.649142 27 C 4.392761 4.472596 5.178354 11.502848 4.771717 28 C 5.477250 5.047315 6.527625 12.816206 5.617896 29 C 6.168887 5.503008 7.202513 13.906876 6.291058 30 C 5.910138 5.410794 6.683837 13.779427 6.198057 31 C 4.904451 4.860914 5.358900 12.560478 5.426611 32 H 2.100158 2.150233 6.354099 9.653345 1.081882 33 H 3.230263 2.148814 6.155132 12.277566 3.145609 34 H 3.250704 5.033367 1.907763 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924533 3.349373 7.712745 8.196458 37 H 6.916003 9.122392 4.071968 5.633674 8.120408 38 H 8.100635 10.332412 5.833654 3.490685 9.141710 39 H 6.617830 8.672970 4.888209 3.492413 7.477186 40 H 5.113211 7.202360 2.520608 5.645557 6.203498 41 H 4.183810 4.542652 4.921152 10.694482 4.576746 42 H 7.116269 6.228514 8.275873 14.908418 7.115910 43 H 6.706919 6.081059 7.445289 14.692669 6.967116 44 H 3.259193 3.956113 4.080552 10.965837 4.116205 45 H 2.519574 4.185867 2.760088 9.209525 3.748492 46 H 5.634115 6.957481 2.985755 9.629465 6.661379 47 H 6.633650 7.914399 3.468600 10.539654 7.738004 48 H 6.077369 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206672 4.782645 4.811808 3.912256 4.669380 18 C 6.668399 4.379648 4.264189 3.667535 4.343078 19 C 10.372467 8.959370 8.919460 8.913838 9.256539 20 C 7.384578 5.359475 5.276393 4.929842 5.474044 21 C 8.377938 6.405255 6.523188 6.142308 6.763314 22 C 9.257151 7.483798 7.588847 7.339878 7.878810 23 C 9.254695 7.671061 7.620575 7.537463 7.927700 24 C 8.365511 6.824793 6.588379 6.593489 6.867879 25 C 7.388048 5.626418 5.333150 5.231904 5.558174 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626976 33 H 1.081165 2.856223 3.584164 4.860732 5.903616 34 H 4.393255 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740516 5.871099 4.948550 5.668964 37 H 8.623968 6.561577 6.817049 6.309177 7.040492 38 H 10.096979 8.346841 8.551726 8.271206 8.857163 39 H 8.612368 7.280028 6.928653 7.069274 7.210598 40 H 6.834635 5.136191 4.614386 4.607191 4.787165 41 H 4.015247 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214324 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766107 7.943260 7.057144 8.899291 7.152639 33 H 5.721521 7.617186 7.213852 11.286194 8.078243 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863057 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881580 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866204 44 H 3.377432 5.133824 5.001936 9.873143 6.122233 45 H 2.553699 3.920518 3.531724 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480477 4.393013 9.429881 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022838 7.913549 6.703409 27 C 8.694170 9.600955 9.353260 8.130392 7.046310 28 C 10.076938 10.983905 10.711872 9.467208 8.407677 29 C 10.839554 11.846170 11.700408 10.510425 9.369553 30 C 10.323208 11.429814 11.446943 10.351628 9.121691 31 C 8.969761 10.100242 10.178811 9.135874 7.874102 32 H 7.935222 8.383760 8.106406 7.335196 6.827104 33 H 9.098230 10.062453 10.118091 9.212577 8.154995 34 H 5.102212 5.996362 5.841028 4.723048 3.529160 35 H 6.800777 8.069990 8.397526 7.540879 6.166312 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658447 7.383512 6.400750 42 H 11.916870 12.912448 12.737794 11.527246 10.408355 43 H 11.054534 12.213342 12.313456 11.264017 10.001448 44 H 7.089047 8.246157 8.555591 7.777355 6.541474 45 H 5.419135 6.518000 6.812556 6.091505 4.901708 46 H 6.433541 7.420461 7.299720 6.144564 4.914762 47 H 6.774007 7.930232 8.086159 7.123689 5.812313 48 H 7.826133 8.928375 8.927830 7.816193 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421552 7.185103 7.198472 33 H 3.146063 3.667067 4.075649 4.067789 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335663 9.140609 10.510372 11.159341 10.518547 38 H 10.050175 10.625912 12.011059 12.843932 12.381469 39 H 8.135198 8.166974 9.449455 10.585165 10.568407 40 H 5.882153 6.108465 7.447400 8.458370 8.302530 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021873 4.968830 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748188 8.540548 5.215073 5.204980 37 H 9.141723 8.398301 9.278392 5.632253 6.814792 38 H 11.035856 9.143799 10.905531 7.020991 8.938992 39 H 9.430103 7.381656 9.485154 5.010803 8.078686 40 H 7.114323 6.455579 7.563570 2.741051 5.624204 41 H 3.368866 5.263975 4.229926 3.170420 4.520192 42 H 3.389600 7.965408 4.834776 6.929699 6.060201 43 H 2.135722 7.988062 4.097727 6.552745 4.572316 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024518 46 H 4.246286 7.404451 6.242974 2.640671 3.062152 47 H 4.424730 8.586369 6.822061 3.872559 2.512545 48 H 3.062971 7.870789 5.724483 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802575 10.084121 7.318147 5.417767 42 H 11.087428 12.242481 13.915507 11.560491 9.477023 43 H 9.722763 11.166656 13.133755 11.533038 9.224048 44 H 6.024554 7.103991 9.055551 8.290723 6.096728 45 H 4.825724 5.525522 7.338727 6.660949 4.587022 46 H 5.803484 6.868658 8.445219 6.372337 4.036964 47 H 5.371173 6.958323 8.858513 7.543623 5.157160 48 H 6.700474 8.105884 9.917543 8.081707 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393714 6.056792 4.762207 4.403496 47 H 4.891594 6.870749 5.982614 4.904770 4.822386 48 H 3.550469 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694641933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000022 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2431 612. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000000493 0.000000159 2 9 0.000000354 0.000000980 0.000000575 3 9 -0.000000194 0.000000550 -0.000000032 4 8 -0.000000102 0.000000010 -0.000000036 5 7 0.000000713 -0.000000216 0.000000580 6 7 0.000000322 -0.000000323 0.000000151 7 7 0.000001045 -0.000000241 0.000000522 8 7 -0.000000192 -0.000000012 -0.000000140 9 7 -0.000000459 -0.000001945 -0.000001066 10 6 0.000000728 -0.000000712 0.000000478 11 6 0.000000443 -0.000000202 0.000000655 12 6 0.000000495 0.000000281 0.000000372 13 6 0.000000028 0.000000341 0.000000118 14 6 -0.000000125 0.000000535 0.000000084 15 6 -0.000000479 0.000000769 -0.000000131 16 6 -0.000000120 0.000000331 0.000000064 17 6 -0.000000073 0.000000061 -0.000000023 18 6 -0.000000071 -0.000000159 -0.000000230 19 6 -0.000000321 -0.000001673 -0.000000832 20 6 -0.000000197 -0.000000556 -0.000000388 21 6 -0.000000140 -0.000000746 -0.000000425 22 6 -0.000000296 -0.000001078 -0.000000511 23 6 -0.000000304 -0.000001294 -0.000000742 24 6 -0.000000405 -0.000001051 -0.000000797 25 6 -0.000000447 -0.000000650 -0.000000560 26 6 0.000000045 0.000000561 0.000000152 27 6 -0.000000173 0.000000466 0.000000156 28 6 -0.000000092 0.000000663 0.000000167 29 6 0.000000034 0.000001005 0.000000323 30 6 0.000000097 0.000001109 0.000000604 31 6 0.000000180 0.000000843 0.000000485 32 1 0.000000804 -0.000000900 0.000000338 33 1 0.000000754 0.000000291 0.000000681 34 1 -0.000000122 -0.000000095 -0.000000153 35 1 0.000000019 0.000000800 0.000000276 36 1 -0.000000084 0.000000024 -0.000000038 37 1 0.000000003 -0.000000664 -0.000000212 38 1 -0.000000121 -0.000001286 -0.000000512 39 1 -0.000000506 -0.000001197 -0.000000869 40 1 -0.000000403 -0.000000559 -0.000000526 41 1 -0.000000208 0.000000213 -0.000000104 42 1 0.000000019 0.000001165 0.000000391 43 1 0.000000260 0.000001359 0.000000673 44 1 0.000000516 0.000000370 0.000000604 45 1 0.000000401 0.000000005 0.000000282 46 1 -0.000000573 0.000000516 -0.000000310 47 1 -0.000000567 0.000000896 -0.000000179 48 1 -0.000000470 0.000000919 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000571 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 0.000000043 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 5.46D-11 DEPred=-8.25D-12 R=-6.61D+00 Trust test=-6.61D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.29122198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 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0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.426888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976215 6.694765 2 9 0 -1.996083 10.814599 2.800343 3 9 0 2.385668 9.362119 -0.037221 4 8 0 1.081141 8.426678 4.478196 5 7 0 1.112119 11.203150 5.091038 6 7 0 2.121023 10.930785 5.943352 7 7 0 2.693688 12.620074 4.554212 8 7 0 -0.489479 7.380938 6.490352 9 7 0 3.765184 4.212917 11.971177 10 6 0 3.042583 11.805236 5.581971 11 6 0 1.470634 12.207261 4.271772 12 6 0 -0.110443 10.433806 5.115695 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352722 8.342380 4.378588 15 6 0 -1.365416 7.118366 3.455845 16 6 0 -1.475690 7.893890 5.808074 17 6 0 -2.183920 7.277331 8.050172 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980343 4.693061 11.260707 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115300 6.360943 10.059319 22 6 0 0.815492 5.787386 10.908881 23 6 0 2.015232 5.282808 10.387687 24 6 0 2.268813 5.360830 9.012043 25 6 0 1.328263 5.933743 8.171156 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290382 1.977402 28 6 0 1.298763 9.721224 0.664966 29 6 0 0.334480 10.506831 0.054044 30 6 0 -0.784010 10.869553 0.796804 31 6 0 -0.896216 10.438669 2.108269 32 1 0 3.999158 11.859966 6.084403 33 1 0 0.817770 12.603227 3.506332 34 1 0 0.899802 7.981509 5.328988 35 1 0 -2.211593 8.976517 4.141974 36 1 0 -2.733930 7.069894 8.956927 37 1 0 -1.029199 6.767758 10.479550 38 1 0 0.623803 5.734951 11.975140 39 1 0 3.197307 4.970257 8.609495 40 1 0 1.519216 5.987928 7.105247 41 1 0 1.957969 8.676786 2.422368 42 1 0 0.457834 10.824856 -0.975041 43 1 0 -1.571153 11.482241 0.371397 44 1 0 -0.941231 11.084643 4.838252 45 1 0 -0.252088 10.109417 6.148104 46 1 0 -0.484098 6.498939 3.637844 47 1 0 -2.259496 6.516012 3.635507 48 1 0 -1.365087 7.426625 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440888 3.880616 5.595566 2.843472 0.000000 6 N 5.929240 5.180981 6.188538 3.081978 1.348521 7 N 7.626378 5.322570 5.638298 4.493401 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374072 9 N 9.342943 12.683793 13.138453 9.005811 10.160631 10 C 7.209984 5.840118 6.162440 4.059585 2.080916 11 C 6.591084 4.015313 5.244000 3.806195 1.344607 12 C 4.083924 3.010232 5.825085 2.419678 1.444700 13 C 4.031224 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333108 9.520158 4.973996 5.918818 18 C 2.540692 6.346391 8.771074 4.069494 5.336440 19 C 8.183348 11.567878 12.239155 7.971783 9.161677 20 C 3.979761 7.629692 9.468513 4.746036 6.046886 21 C 4.695407 8.721533 10.825988 6.070228 7.045378 22 C 6.069392 9.946165 11.621588 6.956302 7.953979 23 C 6.759371 10.210736 11.200745 6.758589 7.995033 24 C 6.292599 9.301514 9.895107 5.600515 7.130563 25 C 4.977811 7.982460 8.958198 4.462483 6.107413 26 C 5.260607 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671301 29 C 7.834920 3.615025 2.350759 4.945468 5.144015 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601528 1.352774 4.066060 3.684372 3.676242 32 H 7.996722 6.915256 6.805649 4.783533 3.123007 33 H 6.773503 3.408135 5.051718 4.296213 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243670 10.599966 6.037770 6.842587 37 H 4.419283 8.733957 11.357574 6.574329 7.300275 38 H 6.766166 10.809418 12.671122 7.978642 8.805142 39 H 7.118211 9.740322 9.732055 5.787282 7.454965 40 H 4.921872 7.361133 7.946745 3.611206 5.605472 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112979 43 H 7.363315 2.554622 4.507585 5.765148 5.436254 44 H 4.147563 2.310565 6.148624 3.359227 2.072244 45 H 3.493732 3.840092 6.765682 2.719872 2.043209 46 H 4.204656 4.648916 5.471696 2.621515 5.175837 47 H 3.462396 4.386882 6.570145 3.939623 5.954463 48 H 4.608770 3.468554 4.877587 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440196 6.428821 0.000000 9 N 9.174295 11.262316 7.627447 0.000000 10 C 1.320809 1.357195 5.733676 9.949241 0.000000 11 C 2.201494 1.321381 5.661937 11.333813 2.085491 12 C 2.431346 3.599747 3.369474 10.035815 3.469843 13 C 3.294098 4.408513 2.965740 10.002560 4.286390 14 C 4.605999 5.890920 2.475703 10.044542 5.723479 15 C 5.733890 6.924704 3.169297 10.357392 6.776255 16 C 4.709286 6.425939 1.304314 8.888203 5.980346 17 C 6.026520 8.034781 2.305407 7.756078 7.342362 18 C 5.239031 7.363626 1.377528 6.858529 6.544686 19 C 8.241474 10.387337 6.482332 1.162447 9.101371 20 C 5.627281 7.864351 2.461130 5.389825 6.850469 21 C 6.544141 8.796212 3.730673 4.829842 7.723937 22 C 7.267423 9.518144 4.875013 3.508292 8.339689 23 C 7.187694 9.398149 5.085759 2.591224 8.166543 24 C 6.361062 8.529326 4.248286 3.509031 7.341287 25 C 5.528291 7.723580 2.867693 4.831147 6.642078 26 C 4.020027 4.364045 4.422003 11.336532 4.649151 27 C 4.392780 4.472590 5.178353 11.502846 4.771730 28 C 5.477272 5.047314 6.527624 12.816204 5.617914 29 C 6.168908 5.503015 7.202512 13.906874 6.291077 30 C 5.910154 5.410806 6.683837 13.779425 6.198075 31 C 4.904464 4.860923 5.358900 12.560477 5.426624 32 H 2.100159 2.150233 6.354082 9.653300 1.081882 33 H 3.230262 2.148814 6.155126 12.277546 3.145610 34 H 3.250701 5.033348 1.907762 8.156676 4.390490 35 H 5.082881 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924541 3.349373 7.712749 8.196457 37 H 6.916053 9.122452 4.071976 5.633673 8.120461 38 H 8.100668 10.332450 5.833658 3.490685 9.141744 39 H 6.617749 8.672869 4.888205 3.492414 7.477084 40 H 5.113122 7.202259 2.520601 5.645557 6.203394 41 H 4.183830 4.542638 4.921150 10.694480 4.576754 42 H 7.116290 6.228523 8.275873 14.908415 7.115932 43 H 6.706933 6.081075 7.445289 14.692667 6.967135 44 H 3.259190 3.956117 4.080557 10.965837 4.116206 45 H 2.519568 4.185868 2.760088 9.209526 3.748489 46 H 5.634118 6.957467 2.985759 9.629472 6.661374 47 H 6.633650 7.914393 3.468602 10.539659 7.738001 48 H 6.077377 6.932102 4.175960 11.318654 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206683 4.782656 4.811812 3.912256 4.669375 18 C 6.668398 4.379655 4.264192 3.667535 4.343077 19 C 10.372446 8.959368 8.919459 8.913839 9.256544 20 C 7.384571 5.359479 5.276394 4.929843 5.474044 21 C 8.377967 6.405284 6.523204 6.142313 6.763310 22 C 9.257171 7.483821 7.588860 7.339882 7.878808 23 C 9.254677 7.671061 7.620574 7.537464 7.927704 24 C 8.365458 6.824770 6.588365 6.593486 6.867889 25 C 7.387997 5.626392 5.333134 5.231901 5.558184 26 C 3.299395 2.514436 1.523585 2.534722 2.994945 27 C 3.722112 3.582389 2.532631 3.619745 3.661445 28 C 4.383945 4.722565 3.806927 4.766820 4.654216 29 C 4.687381 5.081692 4.350803 5.121834 5.093485 30 C 4.352962 4.392765 3.848346 4.420318 4.634645 31 C 3.662054 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626975 33 H 1.081165 2.856224 3.584152 4.860728 5.903605 34 H 4.393238 2.660799 1.921889 2.471306 3.063478 35 H 4.900342 2.736175 2.167519 1.093514 2.153953 36 H 8.125366 5.740528 5.871103 4.948549 5.668958 37 H 8.624029 6.561628 6.817078 6.309186 7.040483 38 H 10.097019 8.346877 8.551746 8.271211 8.857157 39 H 8.612286 7.279988 6.928627 7.069268 7.210612 40 H 6.834548 5.136141 4.614352 4.607184 4.787184 41 H 4.015227 3.823540 2.724450 3.859961 3.813350 42 H 5.519589 6.129676 5.434664 6.172693 6.057644 43 H 4.999105 5.073584 4.697649 5.095491 5.347855 44 H 2.719975 1.091225 2.188402 2.810804 4.221651 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066942 4.219815 2.782661 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983879 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606900 11.480715 7.760638 32 H 6.766098 7.943252 7.057129 8.899249 7.152615 33 H 5.721523 7.617203 7.213857 11.286176 8.078241 34 H 2.424905 4.172536 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825993 2.737685 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881585 4.632050 2.674479 3.407269 40 H 3.779525 4.033442 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050785 9.622582 13.916734 10.609860 43 H 6.514817 8.776124 8.661961 13.615659 9.866205 44 H 3.377441 5.133842 5.001948 9.873145 6.122242 45 H 2.553700 3.920529 3.531732 8.119374 4.475505 46 H 2.763882 4.792069 4.182826 8.565721 5.078431 47 H 2.689414 4.480468 4.393009 9.429885 5.578909 48 H 3.434330 5.703751 5.399355 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414856 2.789174 2.410114 1.385624 0.000000 26 C 8.030450 9.070787 9.022838 7.913535 6.703394 27 C 8.694183 9.600966 9.353259 8.130376 7.046293 28 C 10.076951 10.983916 10.711870 9.467193 8.407662 29 C 10.839567 11.846181 11.700407 10.510410 9.369538 30 C 10.323222 11.429826 11.446943 10.351614 9.121677 31 C 8.969776 10.100254 10.178810 9.135861 7.874088 32 H 7.935237 8.383766 8.106369 7.335117 6.827030 33 H 9.098262 10.062475 10.118077 9.212529 8.154949 34 H 5.102225 5.996373 5.841028 4.723034 3.529142 35 H 6.800782 8.069994 8.397526 7.540875 6.166308 36 H 2.928328 4.248922 5.272123 5.286906 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037410 8.658445 7.383496 6.400733 42 H 11.916883 12.912460 12.737793 11.527232 10.408341 43 H 11.054549 12.213354 12.313456 11.264004 10.001435 44 H 7.089080 8.246183 8.555594 7.777336 6.541455 45 H 5.419167 6.518027 6.812559 6.091484 4.901684 46 H 6.433537 7.420459 7.299726 6.144577 4.914776 47 H 6.773994 7.930221 8.086162 7.123705 5.812329 48 H 7.826131 8.928375 8.927835 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619012 5.602838 6.421577 7.185129 7.198494 33 H 3.146044 3.667036 4.075617 4.067769 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335691 9.140634 10.510396 11.159367 10.518574 38 H 10.050195 10.625930 12.011078 12.843951 12.381489 39 H 8.135172 8.166947 9.449428 10.585139 10.568383 40 H 5.882122 6.108433 7.447370 8.458342 8.302503 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438464 5.221467 47 H 4.004152 4.723180 5.635486 5.956695 5.402648 48 H 2.662882 3.187414 3.923982 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464860 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021861 4.968811 0.000000 35 H 2.829145 7.117635 4.768030 3.475603 0.000000 36 H 7.850475 8.748181 8.540570 5.215074 5.204980 37 H 9.141751 8.398350 9.278457 5.632276 6.814802 38 H 11.035876 9.143830 10.905574 7.021007 8.938999 39 H 9.430079 7.381541 9.485077 5.010778 8.078679 40 H 7.114295 6.455469 7.563491 2.741010 5.624196 41 H 3.368866 5.263990 4.229890 3.170420 4.520191 42 H 3.389600 7.965437 4.834756 6.929700 6.060202 43 H 2.135722 7.988084 4.097729 6.552744 4.572316 44 H 2.805729 5.153782 2.678468 3.641383 2.557893 45 H 4.104092 4.597997 3.787168 2.554564 3.024513 46 H 4.246282 7.404448 6.242955 2.640674 3.062152 47 H 4.424729 8.586366 6.822055 3.872560 2.512546 48 H 3.062968 7.870795 5.724470 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305596 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802599 10.084139 7.318118 5.417732 42 H 11.087429 12.242507 13.915526 11.560466 9.476996 43 H 9.722767 11.166684 13.133775 11.533014 9.224023 44 H 6.024572 7.104047 9.055590 8.290687 6.096686 45 H 4.825736 5.525578 7.338766 6.660912 4.586972 46 H 5.803479 6.868649 8.445213 6.372356 4.036989 47 H 5.371162 6.958300 8.858496 7.543648 5.157192 48 H 6.700468 8.105879 9.917540 8.081720 5.697200 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082345 1.772483 0.000000 46 H 3.490571 6.393708 6.056787 4.762209 4.403497 47 H 4.891590 6.870747 5.982613 4.904774 4.822384 48 H 3.550468 5.129566 4.542699 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697243718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000026 -0.000007 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000099 0.000000504 0.000000116 2 9 0.000000231 0.000001020 0.000000622 3 9 -0.000000268 0.000000581 0.000000026 4 8 -0.000000109 0.000000018 -0.000000113 5 7 0.000000487 0.000000050 0.000000299 6 7 0.000000777 -0.000000648 0.000000419 7 7 0.000000578 -0.000000412 0.000000596 8 7 -0.000000237 0.000000010 -0.000000129 9 7 -0.000000460 -0.000001929 -0.000001062 10 6 0.000000728 -0.000000560 0.000000387 11 6 0.000000920 0.000000116 0.000000523 12 6 0.000000276 0.000000048 0.000000419 13 6 0.000000073 0.000000283 0.000000172 14 6 -0.000000127 0.000000620 0.000000102 15 6 -0.000000424 0.000000704 -0.000000131 16 6 0.000000037 0.000000313 -0.000000037 17 6 -0.000000054 0.000000073 -0.000000035 18 6 -0.000000194 -0.000000181 -0.000000153 19 6 -0.000000352 -0.000001701 -0.000000870 20 6 -0.000000234 -0.000000544 -0.000000315 21 6 -0.000000101 -0.000000745 -0.000000364 22 6 -0.000000132 -0.000001112 -0.000000553 23 6 -0.000000435 -0.000001208 -0.000000754 24 6 -0.000000433 -0.000001090 -0.000000746 25 6 -0.000000305 -0.000000774 -0.000000522 26 6 0.000000037 0.000000566 0.000000311 27 6 -0.000000029 0.000000454 -0.000000001 28 6 -0.000000109 0.000000674 0.000000155 29 6 0.000000009 0.000000995 0.000000397 30 6 0.000000219 0.000001100 0.000000417 31 6 0.000000172 0.000000912 0.000000421 32 1 0.000000751 -0.000000917 0.000000332 33 1 0.000000748 0.000000210 0.000000761 34 1 -0.000000129 -0.000000093 -0.000000142 35 1 -0.000000030 0.000000792 0.000000277 36 1 -0.000000013 0.000000022 -0.000000031 37 1 -0.000000003 -0.000000590 -0.000000222 38 1 -0.000000095 -0.000001247 -0.000000545 39 1 -0.000000553 -0.000001221 -0.000000858 40 1 -0.000000452 -0.000000566 -0.000000585 41 1 -0.000000179 0.000000199 -0.000000095 42 1 0.000000013 0.000001150 0.000000440 43 1 0.000000260 0.000001345 0.000000706 44 1 0.000000502 0.000000410 0.000000517 45 1 0.000000384 0.000000003 0.000000400 46 1 -0.000000590 0.000000512 -0.000000314 47 1 -0.000000589 0.000000907 -0.000000166 48 1 -0.000000470 0.000000948 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000571 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 0.000000045 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.14D-11 DEPred=-1.43D-11 R=-7.97D-01 Trust test=-7.97D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.03077011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 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-0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.849469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362135 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693651 12.620111 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212896 11.971177 10 6 0 3.042571 11.805259 5.581955 11 6 0 1.470599 12.207287 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365404 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277336 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980334 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360991 10.059326 22 6 0 0.815513 5.787430 10.908888 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268785 5.360767 9.012036 25 6 0 1.328239 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859993 6.084375 33 1 0 0.817720 12.603257 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733924 7.069901 8.956929 37 1 0 -1.029154 6.767852 10.479560 38 1 0 0.623843 5.735035 11.975153 39 1 0 3.197259 4.970152 8.609483 40 1 0 1.519172 5.987833 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259483 6.516002 3.635499 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880608 5.595560 2.843479 0.000000 6 N 5.929243 5.180973 6.188509 3.081973 1.348521 7 N 7.626367 5.322554 5.638303 4.493423 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005814 10.160650 10 C 7.209983 5.840105 6.162418 4.059593 2.080916 11 C 6.591068 4.015299 5.244017 3.806218 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721515 10.825975 6.070213 7.045348 22 C 6.069393 9.946151 11.621577 6.956290 7.953958 23 C 6.759370 10.210737 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130613 25 C 4.977808 7.982475 8.958217 4.462505 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921814 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996726 6.915243 6.805617 4.783538 3.123007 33 H 6.773478 3.408119 5.051760 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733924 11.357549 6.574300 7.300213 38 H 6.766169 10.809396 12.671103 7.978622 8.805101 39 H 7.118208 9.740348 9.732087 5.787316 7.455043 40 H 4.921866 7.361162 7.946780 3.611253 5.605559 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072242 45 H 3.493723 3.840097 6.765679 2.719870 2.043210 46 H 4.204662 4.648920 5.471705 2.621514 5.175841 47 H 3.462407 4.386882 6.570149 3.939622 5.954464 48 H 4.608777 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174323 11.262359 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949286 0.000000 11 C 2.201495 1.321381 5.661948 11.333843 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408520 2.965740 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169295 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980355 17 C 6.026527 8.034776 2.305407 7.756076 7.342367 18 C 5.239043 7.363634 1.377528 6.858528 6.544700 19 C 8.241501 10.387377 6.482332 1.162447 9.101412 20 C 5.627298 7.864369 2.461130 5.389824 6.850492 21 C 6.544120 8.796186 3.730669 4.829842 7.723917 22 C 7.267410 9.518129 4.875009 3.508292 8.339680 23 C 7.187719 9.398183 5.085758 2.591224 8.166579 24 C 6.361125 8.529405 4.248289 3.509031 7.341367 25 C 5.528356 7.723654 2.867697 4.831147 6.642156 26 C 4.020010 4.364045 4.422004 11.336535 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047315 6.527625 12.816208 5.617892 29 C 6.168883 5.503006 7.202513 13.906877 6.291054 30 C 5.910134 5.410791 6.683837 13.779429 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653355 1.081882 33 H 3.230263 2.148814 6.155134 12.277572 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896287 8.924533 3.349372 7.712745 8.196460 37 H 6.915999 9.122386 4.071967 5.633675 8.120403 38 H 8.100634 10.332409 5.833653 3.490685 9.141709 39 H 6.617842 8.672987 4.888210 3.492413 7.477202 40 H 5.113224 7.202376 2.520609 5.645557 6.203513 41 H 4.183806 4.542655 4.921153 10.694484 4.576744 42 H 7.116264 6.228512 8.275874 14.908419 7.115905 43 H 6.706915 6.081055 7.445289 14.692670 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957484 2.985754 9.629464 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932107 4.175957 11.318648 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913839 9.256538 20 C 7.384580 5.359475 5.276393 4.929843 5.474043 21 C 8.377936 6.405252 6.523186 6.142308 6.763315 22 C 9.257151 7.483795 7.588846 7.339877 7.878811 23 C 9.254699 7.671061 7.620575 7.537463 7.927699 24 C 8.365520 6.824796 6.588382 6.593490 6.867878 25 C 7.388056 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393259 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153952 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623961 6.561571 6.817045 6.309176 7.040493 38 H 10.096976 8.346837 8.551724 8.271205 8.857163 39 H 8.612381 7.280034 6.928656 7.069275 7.210596 40 H 6.834648 5.136198 4.614391 4.607192 4.787163 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347858 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766109 7.943263 7.057148 8.899301 7.152645 33 H 5.721520 7.617184 7.213852 11.286198 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581595 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866204 44 H 3.377431 5.133822 5.001934 9.873144 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913551 6.703412 27 C 8.694169 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467210 8.407680 29 C 10.839553 11.846169 11.700409 10.510427 9.369556 30 C 10.323207 11.429813 11.446944 10.351630 9.121693 31 C 8.969759 10.100241 10.178811 9.135877 7.874104 32 H 7.935223 8.383764 8.106415 7.335210 6.827116 33 H 9.098227 10.062451 10.118094 9.212585 8.155002 34 H 5.102211 5.996362 5.841029 4.723051 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400753 42 H 11.916869 12.912448 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313457 11.264019 10.001450 44 H 7.089043 8.246154 8.555590 7.777357 6.541477 45 H 5.419131 6.517997 6.812556 6.091507 4.901711 46 H 6.433542 7.420461 7.299719 6.144562 4.914760 47 H 6.774009 7.930233 8.086159 7.123687 5.812310 48 H 7.826133 8.928375 8.927830 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421547 7.185097 7.198468 33 H 3.146066 3.667073 4.075654 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011058 12.843930 12.381467 39 H 8.135202 8.166978 9.449460 10.585169 10.568411 40 H 5.882158 6.108470 7.447405 8.458374 8.302534 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438471 5.221474 47 H 4.004154 4.723184 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850471 8.748192 8.540545 5.215073 5.204980 37 H 9.141720 8.398298 9.278384 5.632250 6.814790 38 H 11.035854 9.143800 10.905527 7.020989 8.938992 39 H 9.430107 7.381674 9.485166 5.010806 8.078687 40 H 7.114327 6.455596 7.563582 2.741057 5.624205 41 H 3.368866 5.263972 4.229933 3.170420 4.520192 42 H 3.389600 7.965402 4.834780 6.929699 6.060201 43 H 2.135722 7.988057 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318152 5.417772 42 H 11.087428 12.242478 13.915506 11.560495 9.477028 43 H 9.722762 11.166653 13.133753 11.533041 9.224052 44 H 6.024551 7.103984 9.055546 8.290728 6.096733 45 H 4.825724 5.525515 7.338722 6.660954 4.587028 46 H 5.803484 6.868659 8.445220 6.372334 4.036960 47 H 5.371174 6.958326 8.858515 7.543620 5.157156 48 H 6.700474 8.105884 9.917544 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693747358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000029 0.000008 -0.000013 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3325 1964. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000000462 0.000000214 2 9 0.000000344 0.000000980 0.000000593 3 9 -0.000000215 0.000000555 -0.000000009 4 8 -0.000000049 0.000000005 -0.000000056 5 7 0.000000499 -0.000000305 0.000000537 6 7 0.000000448 -0.000000348 0.000000308 7 7 0.000001040 -0.000000402 0.000000661 8 7 -0.000000050 -0.000000043 -0.000000194 9 7 -0.000000442 -0.000001958 -0.000001051 10 6 0.000000731 -0.000000529 0.000000272 11 6 0.000000658 -0.000000037 0.000000632 12 6 0.000000453 0.000000231 0.000000336 13 6 0.000000012 0.000000324 0.000000166 14 6 -0.000000101 0.000000519 0.000000084 15 6 -0.000000498 0.000000777 -0.000000122 16 6 -0.000000292 0.000000353 0.000000059 17 6 -0.000000126 0.000000079 -0.000000061 18 6 -0.000000167 -0.000000136 -0.000000169 19 6 -0.000000434 -0.000001592 -0.000000933 20 6 -0.000000180 -0.000000550 -0.000000423 21 6 -0.000000148 -0.000000755 -0.000000349 22 6 -0.000000234 -0.000001106 -0.000000525 23 6 -0.000000245 -0.000001333 -0.000000704 24 6 -0.000000398 -0.000001070 -0.000000701 25 6 -0.000000405 -0.000000659 -0.000000583 26 6 0.000000031 0.000000556 0.000000176 27 6 -0.000000101 0.000000442 0.000000103 28 6 -0.000000116 0.000000697 0.000000110 29 6 0.000000047 0.000000982 0.000000364 30 6 0.000000139 0.000001095 0.000000581 31 6 0.000000116 0.000000896 0.000000429 32 1 0.000000756 -0.000000928 0.000000335 33 1 0.000000708 0.000000293 0.000000663 34 1 -0.000000137 -0.000000106 -0.000000130 35 1 0.000000023 0.000000817 0.000000272 36 1 -0.000000080 0.000000035 -0.000000058 37 1 0.000000002 -0.000000658 -0.000000217 38 1 -0.000000129 -0.000001271 -0.000000528 39 1 -0.000000526 -0.000001193 -0.000000881 40 1 -0.000000406 -0.000000563 -0.000000539 41 1 -0.000000210 0.000000207 -0.000000083 42 1 0.000000015 0.000001163 0.000000404 43 1 0.000000262 0.000001355 0.000000681 44 1 0.000000511 0.000000393 0.000000607 45 1 0.000000411 -0.000000010 0.000000299 46 1 -0.000000560 0.000000514 -0.000000304 47 1 -0.000000560 0.000000901 -0.000000180 48 1 -0.000000468 0.000000924 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000570 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 0.000000035 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -5.64D-11 DEPred=-1.85D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.40716862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -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 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.098826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976215 6.694765 2 9 0 -1.996083 10.814597 2.800342 3 9 0 2.385672 9.362124 -0.037218 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112117 11.203151 5.091038 6 7 0 2.121023 10.930785 5.943349 7 7 0 2.693680 12.620081 4.554214 8 7 0 -0.489479 7.380936 6.490351 9 7 0 3.765183 4.212915 11.971176 10 6 0 3.042580 11.805240 5.581969 11 6 0 1.470627 12.207266 4.271775 12 6 0 -0.110444 10.433804 5.115695 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365414 7.118364 3.455843 16 6 0 -1.475690 7.893888 5.808073 17 6 0 -2.183919 7.277332 8.050172 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980342 4.693059 11.260706 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115294 6.360955 10.059320 22 6 0 0.815497 5.787398 10.908882 23 6 0 2.015231 5.282806 10.387686 24 6 0 2.268806 5.360816 9.012041 25 6 0 1.328257 5.933730 8.171154 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721227 0.664968 29 6 0 0.334483 10.506833 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999156 11.859971 6.084399 33 1 0 0.817760 12.603233 3.506338 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069895 8.956927 37 1 0 -1.029188 6.767781 10.479552 38 1 0 0.623813 5.734973 11.975143 39 1 0 3.197296 4.970233 8.609491 40 1 0 1.519205 5.987905 7.105243 41 1 0 1.957971 8.676788 2.422369 42 1 0 0.457837 10.824858 -0.975040 43 1 0 -1.571152 11.482241 0.371397 44 1 0 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6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239154 7.971782 9.161679 20 C 3.979761 7.629692 9.468513 4.746036 6.046886 21 C 4.695407 8.721528 10.825984 6.070224 7.045369 22 C 6.069392 9.946161 11.621584 6.956298 7.953972 23 C 6.759371 10.210736 11.200745 6.758589 7.995034 24 C 6.292598 9.301517 9.895111 5.600518 7.130573 25 C 4.977810 7.982463 8.958202 4.462487 6.107424 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706062 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996722 6.915254 6.805642 4.783534 3.123007 33 H 6.773498 3.408132 5.051726 4.296218 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733949 11.357568 6.574322 7.300259 38 H 6.766167 10.809413 12.671116 7.978636 8.805130 39 H 7.118210 9.740328 9.732062 5.787289 7.454982 40 H 4.921870 7.361140 7.946752 3.611217 5.605492 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436252 44 H 4.147559 2.310565 6.148624 3.359227 2.072243 45 H 3.493729 3.840093 6.765681 2.719872 2.043209 46 H 4.204658 4.648917 5.471698 2.621515 5.175838 47 H 3.462398 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440199 6.428824 0.000000 9 N 9.174298 11.262322 7.627447 0.000000 10 C 1.320809 1.357195 5.733679 9.949248 0.000000 11 C 2.201494 1.321381 5.661939 11.333817 2.085490 12 C 2.431346 3.599747 3.369474 10.035814 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286390 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924706 3.169297 10.357391 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980348 17 C 6.026521 8.034779 2.305407 7.756078 7.342362 18 C 5.239032 7.363627 1.377528 6.858529 6.544688 19 C 8.241477 10.387343 6.482332 1.162447 9.101377 20 C 5.627283 7.864353 2.461130 5.389824 6.850473 21 C 6.544133 8.796203 3.730672 4.829842 7.723930 22 C 7.267417 9.518137 4.875012 3.508292 8.339684 23 C 7.187697 9.398154 5.085758 2.591224 8.166548 24 C 6.361075 8.529342 4.248287 3.509031 7.341303 25 C 5.528305 7.723596 2.867694 4.831147 6.642094 26 C 4.020023 4.364045 4.422003 11.336531 4.649149 27 C 4.392776 4.472591 5.178353 11.502845 4.771726 28 C 5.477267 5.047314 6.527624 12.816203 5.617909 29 C 6.168903 5.503013 7.202512 13.906873 6.291072 30 C 5.910150 5.410803 6.683837 13.779425 6.198071 31 C 4.904461 4.860921 5.358900 12.560477 5.426621 32 H 2.100158 2.150233 6.354085 9.653308 1.081882 33 H 3.230262 2.148815 6.155127 12.277549 3.145609 34 H 3.250701 5.033352 1.907762 8.156676 4.390493 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924539 3.349373 7.712749 8.196456 37 H 6.916037 9.122434 4.071974 5.633674 8.120445 38 H 8.100657 10.332437 5.833657 3.490685 9.141732 39 H 6.617769 8.672894 4.888206 3.492413 7.477109 40 H 5.113145 7.202285 2.520603 5.645557 6.203421 41 H 4.183825 4.542641 4.921151 10.694479 4.576752 42 H 7.116285 6.228520 8.275873 14.908415 7.115926 43 H 6.706930 6.081071 7.445289 14.692667 6.967131 44 H 3.259191 3.956116 4.080556 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957470 2.985758 9.629471 6.661375 47 H 6.633650 7.914395 3.468602 10.539658 7.738001 48 H 6.077375 6.932103 4.175959 11.318653 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668398 4.379653 4.264191 3.667535 4.343078 19 C 10.372449 8.959368 8.919459 8.913839 9.256543 20 C 7.384572 5.359478 5.276393 4.929843 5.474045 21 C 8.377958 6.405276 6.523199 6.142312 6.763311 22 C 9.257164 7.483814 7.588856 7.339880 7.878809 23 C 9.254680 7.671060 7.620574 7.537463 7.927703 24 C 8.365470 6.824775 6.588368 6.593487 6.867887 25 C 7.388009 5.626398 5.333138 5.231902 5.558181 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393242 2.660799 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125363 5.740524 5.871102 4.948550 5.668960 37 H 8.624011 6.561614 6.817070 6.309184 7.040486 38 H 10.097007 8.346866 8.551740 8.271210 8.857159 39 H 8.612306 7.279998 6.928633 7.069270 7.210609 40 H 6.834571 5.136154 4.614361 4.607185 4.787179 41 H 4.015231 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057645 43 H 4.999103 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766100 7.943253 7.057132 8.899257 7.152620 33 H 5.721523 7.617199 7.213855 11.286179 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661961 13.615658 9.866204 44 H 3.377439 5.133838 5.001945 9.873144 6.122240 45 H 2.553699 3.920526 3.531729 8.119372 4.475504 46 H 2.763881 4.792071 4.182826 8.565720 5.078431 47 H 2.689415 4.480471 4.393011 9.429885 5.578910 48 H 3.434330 5.703752 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070783 9.022837 7.913538 6.703398 27 C 8.694179 9.600963 9.353258 8.130380 7.046297 28 C 10.076947 10.983913 10.711870 9.467196 8.407665 29 C 10.839563 11.846178 11.700406 10.510413 9.369542 30 C 10.323218 11.429822 11.446942 10.351617 9.121680 31 C 8.969771 10.100250 10.178810 9.135864 7.874092 32 H 7.935230 8.383762 8.106376 7.335136 6.827048 33 H 9.098252 10.062468 10.118079 9.212541 8.154960 34 H 5.102221 5.996369 5.841027 4.723037 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286903 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658444 7.383499 6.400737 42 H 11.916879 12.912456 12.737792 11.527235 10.408344 43 H 11.054545 12.213350 12.313455 11.264007 10.001438 44 H 7.089071 8.246176 8.555593 7.777341 6.541460 45 H 5.419158 6.518019 6.812557 6.091489 4.901690 46 H 6.433539 7.420460 7.299725 6.144574 4.914772 47 H 6.773998 7.930225 8.086162 7.123701 5.812325 48 H 7.826132 8.928375 8.927834 7.816200 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421570 7.185122 7.198488 33 H 3.146049 3.667043 4.075624 4.067773 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335683 9.140627 10.510389 11.159360 10.518567 38 H 10.050189 10.625924 12.011072 12.843945 12.381483 39 H 8.135179 8.166953 9.449435 10.585145 10.568389 40 H 5.882130 6.108441 7.447378 8.458349 8.302510 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438465 5.221468 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021864 4.968815 0.000000 35 H 2.829145 7.117635 4.768028 3.475604 0.000000 36 H 7.850474 8.748182 8.540564 5.215073 5.204980 37 H 9.141744 8.398334 9.278439 5.632269 6.814799 38 H 11.035870 9.143818 10.905561 7.021002 8.938997 39 H 9.430085 7.381569 9.485096 5.010784 8.078681 40 H 7.114302 6.455497 7.563511 2.741021 5.624198 41 H 3.368866 5.263986 4.229898 3.170420 4.520192 42 H 3.389600 7.965429 4.834760 6.929700 6.060202 43 H 2.135722 7.988079 4.097729 6.552745 4.572316 44 H 2.805729 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404448 6.242959 2.640674 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456807 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084133 7.318125 5.417741 42 H 11.087429 12.242499 13.915521 11.560472 9.477003 43 H 9.722766 11.166677 13.133769 11.533020 9.224030 44 H 6.024568 7.104032 9.055579 8.290696 6.096697 45 H 4.825733 5.525562 7.338755 6.660921 4.586986 46 H 5.803481 6.868652 8.445216 6.372352 4.036983 47 H 5.371165 6.958307 8.858502 7.543641 5.157184 48 H 6.700469 8.105881 9.917542 8.081717 5.697196 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393709 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696904494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000020 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 0.000000518 0.000000091 2 9 0.000000269 0.000001007 0.000000600 3 9 -0.000000246 0.000000573 0.000000006 4 8 -0.000000134 0.000000039 -0.000000091 5 7 0.000000619 0.000000117 0.000000314 6 7 0.000000674 -0.000000625 0.000000360 7 7 0.000000577 -0.000000325 0.000000491 8 7 -0.000000241 0.000000003 -0.000000087 9 7 -0.000000437 -0.000001949 -0.000001040 10 6 0.000000718 -0.000000676 0.000000495 11 6 0.000000772 0.000000013 0.000000534 12 6 0.000000330 0.000000096 0.000000417 13 6 0.000000085 0.000000305 0.000000143 14 6 -0.000000130 0.000000593 0.000000099 15 6 -0.000000431 0.000000711 -0.000000139 16 6 -0.000000025 0.000000337 -0.000000018 17 6 -0.000000014 0.000000070 -0.000000042 18 6 -0.000000134 -0.000000200 -0.000000173 19 6 -0.000000398 -0.000001663 -0.000000911 20 6 -0.000000237 -0.000000537 -0.000000340 21 6 -0.000000095 -0.000000744 -0.000000377 22 6 -0.000000141 -0.000001107 -0.000000553 23 6 -0.000000399 -0.000001231 -0.000000741 24 6 -0.000000441 -0.000001083 -0.000000741 25 6 -0.000000326 -0.000000764 -0.000000519 26 6 0.000000045 0.000000566 0.000000262 27 6 -0.000000093 0.000000467 0.000000061 28 6 -0.000000086 0.000000655 0.000000173 29 6 0.000000006 0.000001005 0.000000367 30 6 0.000000172 0.000001109 0.000000473 31 6 0.000000200 0.000000878 0.000000458 32 1 0.000000803 -0.000000908 0.000000354 33 1 0.000000780 0.000000212 0.000000780 34 1 -0.000000126 -0.000000094 -0.000000151 35 1 -0.000000017 0.000000783 0.000000281 36 1 -0.000000038 0.000000016 -0.000000013 37 1 -0.000000010 -0.000000600 -0.000000222 38 1 -0.000000105 -0.000001252 -0.000000544 39 1 -0.000000551 -0.000001215 -0.000000864 40 1 -0.000000445 -0.000000565 -0.000000569 41 1 -0.000000190 0.000000206 -0.000000102 42 1 0.000000015 0.000001156 0.000000420 43 1 0.000000258 0.000001351 0.000000694 44 1 0.000000514 0.000000391 0.000000543 45 1 0.000000392 0.000000011 0.000000368 46 1 -0.000000593 0.000000514 -0.000000316 47 1 -0.000000585 0.000000901 -0.000000170 48 1 -0.000000470 0.000000938 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 3.96D-11 DEPred=-1.10D-11 R=-3.60D+00 Trust test=-3.60D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.39140812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000025 0.000004 NO Predicted change in Energy=-1.099843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203157 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693651 12.620111 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212896 11.971177 10 6 0 3.042571 11.805259 5.581955 11 6 0 1.470599 12.207287 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360991 10.059326 22 6 0 0.815513 5.787431 10.908888 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268784 5.360767 9.012036 25 6 0 1.328238 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859993 6.084376 33 1 0 0.817720 12.603257 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029154 6.767852 10.479560 38 1 0 0.623843 5.735036 11.975153 39 1 0 3.197259 4.970151 8.609483 40 1 0 1.519172 5.987832 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482239 0.371398 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259482 6.516002 3.635500 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180973 6.188509 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005814 10.160651 10 C 7.209982 5.840105 6.162419 4.059593 2.080916 11 C 6.591067 4.015299 5.244017 3.806218 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721515 10.825976 6.070212 7.045348 22 C 6.069393 9.946151 11.621577 6.956290 7.953958 23 C 6.759370 10.210737 11.200749 6.758591 7.995048 24 C 6.292596 9.301528 9.895126 5.600534 7.130614 25 C 4.977808 7.982475 8.958217 4.462505 6.107465 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921814 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915243 6.805617 4.783538 3.123007 33 H 6.773477 3.408119 5.051760 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733924 11.357549 6.574300 7.300213 38 H 6.766169 10.809396 12.671103 7.978622 8.805101 39 H 7.118208 9.740348 9.732088 5.787316 7.455044 40 H 4.921866 7.361162 7.946780 3.611254 5.605560 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174323 11.262360 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949286 0.000000 11 C 2.201495 1.321381 5.661948 11.333843 2.085491 12 C 2.431347 3.599747 3.369473 10.035819 3.469843 13 C 3.294092 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169295 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363634 1.377528 6.858528 6.544700 19 C 8.241501 10.387377 6.482331 1.162447 9.101412 20 C 5.627298 7.864369 2.461130 5.389824 6.850492 21 C 6.544119 8.796186 3.730669 4.829842 7.723917 22 C 7.267409 9.518129 4.875009 3.508292 8.339680 23 C 7.187719 9.398183 5.085758 2.591224 8.166579 24 C 6.361126 8.529405 4.248289 3.509031 7.341368 25 C 5.528356 7.723655 2.867697 4.831147 6.642156 26 C 4.020010 4.364045 4.422004 11.336535 4.649140 27 C 4.392757 4.472596 5.178354 11.502850 4.771715 28 C 5.477246 5.047315 6.527625 12.816208 5.617893 29 C 6.168883 5.503006 7.202513 13.906877 6.291054 30 C 5.910134 5.410791 6.683837 13.779429 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653355 1.081882 33 H 3.230263 2.148814 6.155134 12.277572 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924533 3.349372 7.712745 8.196460 37 H 6.915999 9.122385 4.071967 5.633675 8.120403 38 H 8.100634 10.332409 5.833653 3.490685 9.141709 39 H 6.617843 8.672987 4.888210 3.492413 7.477203 40 H 5.113225 7.202376 2.520609 5.645557 6.203514 41 H 4.183807 4.542654 4.921153 10.694484 4.576745 42 H 7.116264 6.228511 8.275874 14.908419 7.115906 43 H 6.706916 6.081055 7.445289 14.692670 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932107 4.175957 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372473 8.959371 8.919461 8.913839 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377936 6.405252 6.523186 6.142308 6.763314 22 C 9.257151 7.483795 7.588845 7.339877 7.878810 23 C 9.254699 7.671061 7.620575 7.537463 7.927699 24 C 8.365520 6.824797 6.588382 6.593490 6.867877 25 C 7.388057 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393259 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740514 5.871098 4.948550 5.668964 37 H 8.623960 6.561571 6.817045 6.309176 7.040492 38 H 10.096976 8.346837 8.551724 8.271205 8.857163 39 H 8.612382 7.280035 6.928657 7.069275 7.210596 40 H 6.834648 5.136199 4.614391 4.607192 4.787163 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057148 8.899301 7.152645 33 H 5.721520 7.617183 7.213852 11.286198 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866204 44 H 3.377430 5.133821 5.001934 9.873144 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913552 6.703412 27 C 8.694169 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467211 8.407680 29 C 10.839553 11.846169 11.700409 10.510427 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100241 10.178811 9.135877 7.874105 32 H 7.935223 8.383764 8.106415 7.335210 6.827117 33 H 9.098227 10.062451 10.118094 9.212585 8.155003 34 H 5.102211 5.996362 5.841029 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037400 8.658448 7.383516 6.400754 42 H 11.916869 12.912448 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313457 11.264019 10.001450 44 H 7.089043 8.246153 8.555590 7.777358 6.541477 45 H 5.419130 6.517997 6.812556 6.091508 4.901712 46 H 6.433541 7.420461 7.299719 6.144561 4.914759 47 H 6.774008 7.930232 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421547 7.185098 7.198468 33 H 3.146066 3.667073 4.075654 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011058 12.843930 12.381467 39 H 8.135202 8.166979 9.449460 10.585169 10.568411 40 H 5.882158 6.108471 7.447405 8.458375 8.302535 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956698 5.402650 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850471 8.748191 8.540545 5.215073 5.204980 37 H 9.141720 8.398297 9.278384 5.632250 6.814790 38 H 11.035854 9.143800 10.905527 7.020989 8.938992 39 H 9.430107 7.381675 9.485167 5.010807 8.078687 40 H 7.114327 6.455597 7.563583 2.741057 5.624205 41 H 3.368866 5.263972 4.229932 3.170420 4.520192 42 H 3.389600 7.965402 4.834779 6.929700 6.060201 43 H 2.135722 7.988057 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318152 5.417773 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722762 11.166653 13.133752 11.533042 9.224052 44 H 6.024550 7.103984 9.055546 8.290728 6.096733 45 H 4.825723 5.525515 7.338722 6.660954 4.587029 46 H 5.803485 6.868659 8.445220 6.372334 4.036960 47 H 5.371174 6.958326 8.858515 7.543619 5.157155 48 H 6.700474 8.105884 9.917544 8.081705 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693886826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000000461 0.000000208 2 9 0.000000327 0.000000989 0.000000596 3 9 -0.000000224 0.000000559 -0.000000002 4 8 -0.000000052 0.000000001 -0.000000057 5 7 0.000000465 -0.000000303 0.000000533 6 7 0.000000468 -0.000000346 0.000000283 7 7 0.000001049 -0.000000379 0.000000658 8 7 -0.000000069 -0.000000037 -0.000000199 9 7 -0.000000451 -0.000001949 -0.000001059 10 6 0.000000732 -0.000000535 0.000000289 11 6 0.000000690 -0.000000057 0.000000650 12 6 0.000000446 0.000000213 0.000000347 13 6 0.000000018 0.000000334 0.000000169 14 6 -0.000000109 0.000000531 0.000000088 15 6 -0.000000487 0.000000772 -0.000000120 16 6 -0.000000265 0.000000343 0.000000046 17 6 -0.000000130 0.000000076 -0.000000045 18 6 -0.000000178 -0.000000130 -0.000000175 19 6 -0.000000410 -0.000001613 -0.000000913 20 6 -0.000000188 -0.000000552 -0.000000415 21 6 -0.000000147 -0.000000755 -0.000000340 22 6 -0.000000223 -0.000001108 -0.000000526 23 6 -0.000000265 -0.000001320 -0.000000707 24 6 -0.000000401 -0.000001072 -0.000000706 25 6 -0.000000391 -0.000000670 -0.000000582 26 6 0.000000036 0.000000548 0.000000197 27 6 -0.000000089 0.000000442 0.000000084 28 6 -0.000000121 0.000000698 0.000000109 29 6 0.000000046 0.000000980 0.000000371 30 6 0.000000150 0.000001096 0.000000557 31 6 0.000000115 0.000000904 0.000000423 32 1 0.000000742 -0.000000922 0.000000322 33 1 0.000000706 0.000000293 0.000000659 34 1 -0.000000131 -0.000000107 -0.000000132 35 1 0.000000017 0.000000813 0.000000272 36 1 -0.000000070 0.000000034 -0.000000061 37 1 0.000000002 -0.000000651 -0.000000219 38 1 -0.000000126 -0.000001270 -0.000000530 39 1 -0.000000526 -0.000001194 -0.000000879 40 1 -0.000000410 -0.000000559 -0.000000546 41 1 -0.000000203 0.000000204 -0.000000082 42 1 0.000000014 0.000001161 0.000000412 43 1 0.000000263 0.000001353 0.000000683 44 1 0.000000509 0.000000396 0.000000598 45 1 0.000000403 -0.000000012 0.000000309 46 1 -0.000000562 0.000000513 -0.000000305 47 1 -0.000000564 0.000000901 -0.000000178 48 1 -0.000000469 0.000000927 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000033 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 2.09D-11 DEPred=-1.10D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.95964509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53495 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 0.00000 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0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.754790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976216 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112116 11.203151 5.091038 6 7 0 2.121023 10.930786 5.943348 7 7 0 2.693677 12.620084 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212913 11.971176 10 6 0 3.042579 11.805242 5.581968 11 6 0 1.470624 12.207268 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365413 7.118363 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183919 7.277333 8.050172 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693058 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360959 10.059321 22 6 0 0.815500 5.787402 10.908882 23 6 0 2.015231 5.282806 10.387686 24 6 0 2.268804 5.360810 9.012040 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298767 9.721228 0.664968 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869554 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999155 11.859973 6.084397 33 1 0 0.817756 12.603235 3.506341 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069896 8.956927 37 1 0 -1.029184 6.767789 10.479553 38 1 0 0.623817 5.734980 11.975144 39 1 0 3.197292 4.970223 8.609490 40 1 0 1.519201 5.987896 7.105242 41 1 0 1.957972 8.676789 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941234 11.084639 4.838253 45 1 0 -0.252089 10.109414 6.148105 46 1 0 -0.484095 6.498937 3.637844 47 1 0 -2.259492 6.516009 3.635504 48 1 0 -1.365083 7.426623 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880614 5.595564 2.843474 0.000000 6 N 5.929240 5.180980 6.188530 3.081977 1.348521 7 N 7.626374 5.322566 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683792 13.138453 9.005811 10.160634 10 C 7.209983 5.840115 6.162434 4.059587 2.080916 11 C 6.591079 4.015310 5.244004 3.806202 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239154 7.971782 9.161680 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695407 8.721527 10.825983 6.070222 7.045366 22 C 6.069392 9.946160 11.621583 6.956297 7.953970 23 C 6.759371 10.210736 11.200745 6.758589 7.995035 24 C 6.292598 9.301518 9.895112 5.600520 7.130578 25 C 4.977810 7.982464 8.958203 4.462489 6.107428 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996722 6.915253 6.805640 4.783534 3.123007 33 H 6.773496 3.408131 5.051729 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842584 37 H 4.419284 8.733946 11.357565 6.574319 7.300253 38 H 6.766167 10.809411 12.671114 7.978634 8.805126 39 H 7.118210 9.740330 9.732064 5.787292 7.454989 40 H 4.921870 7.361142 7.946755 3.611221 5.605499 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147557 2.310565 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174300 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201494 1.321381 5.661940 11.333819 2.085490 12 C 2.431347 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.605999 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924707 3.169297 10.357391 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034778 2.305407 7.756078 7.342362 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241479 10.387346 6.482332 1.162447 9.101379 20 C 5.627284 7.864354 2.461130 5.389824 6.850474 21 C 6.544131 8.796201 3.730672 4.829842 7.723927 22 C 7.267415 9.518135 4.875011 3.508292 8.339682 23 C 7.187699 9.398156 5.085758 2.591224 8.166551 24 C 6.361080 8.529349 4.248287 3.509031 7.341310 25 C 5.528310 7.723602 2.867694 4.831147 6.642101 26 C 4.020022 4.364045 4.422004 11.336531 4.649148 27 C 4.392774 4.472591 5.178353 11.502845 4.771725 28 C 5.477265 5.047314 6.527624 12.816203 5.617907 29 C 6.168901 5.503012 7.202512 13.906873 6.291071 30 C 5.910149 5.410802 6.683837 13.779425 6.198069 31 C 4.904460 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354087 9.653312 1.081882 33 H 3.230262 2.148814 6.155128 12.277551 3.145609 34 H 3.250702 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924538 3.349373 7.712748 8.196456 37 H 6.916032 9.122428 4.071973 5.633674 8.120439 38 H 8.100653 10.332433 5.833657 3.490685 9.141728 39 H 6.617777 8.672904 4.888206 3.492413 7.477119 40 H 5.113154 7.202295 2.520604 5.645557 6.203431 41 H 4.183823 4.542642 4.921151 10.694479 4.576751 42 H 7.116283 6.228519 8.275873 14.908415 7.115924 43 H 6.706929 6.081070 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957471 2.985757 9.629470 6.661375 47 H 6.633650 7.914395 3.468601 10.539658 7.738002 48 H 6.077374 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668398 4.379652 4.264191 3.667535 4.343078 19 C 10.372451 8.959368 8.919459 8.913839 9.256542 20 C 7.384572 5.359477 5.276393 4.929843 5.474044 21 C 8.377955 6.405273 6.523197 6.142311 6.763312 22 C 9.257162 7.483812 7.588854 7.339880 7.878809 23 C 9.254681 7.671060 7.620574 7.537463 7.927703 24 C 8.365475 6.824778 6.588369 6.593487 6.867886 25 C 7.388014 5.626401 5.333139 5.231902 5.558180 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668960 37 H 8.624005 6.561609 6.817067 6.309183 7.040487 38 H 10.097003 8.346862 8.551738 8.271209 8.857159 39 H 8.612314 7.280002 6.928636 7.069270 7.210607 40 H 6.834579 5.136159 4.614364 4.607186 4.787177 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766101 7.943253 7.057133 8.899260 7.152622 33 H 5.721522 7.617197 7.213855 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377438 5.133836 5.001944 9.873144 6.122239 45 H 2.553699 3.920525 3.531729 8.119372 4.475503 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480472 4.393011 9.429884 5.578910 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022837 7.913539 6.703399 27 C 8.694177 9.600961 9.353258 8.130381 7.046299 28 C 10.076945 10.983911 10.711870 9.467197 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446942 10.351618 9.121681 31 C 8.969770 10.100249 10.178810 9.135865 7.874093 32 H 7.935228 8.383761 8.106379 7.335144 6.827055 33 H 9.098249 10.062465 10.118080 9.212545 8.154965 34 H 5.102220 5.996368 5.841027 4.723038 3.529148 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658444 7.383501 6.400738 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054543 12.213349 12.313455 11.264009 10.001439 44 H 7.089068 8.246173 8.555592 7.777343 6.541462 45 H 5.419155 6.518016 6.812557 6.091491 4.901692 46 H 6.433539 7.420460 7.299724 6.144572 4.914771 47 H 6.773999 7.930226 8.086162 7.123699 5.812323 48 H 7.826132 8.928375 8.927834 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421569 7.185120 7.198487 33 H 3.146050 3.667046 4.075627 4.067775 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335680 9.140624 10.510387 11.159357 10.518564 38 H 10.050187 10.625922 12.011070 12.843943 12.381481 39 H 8.135181 8.166956 9.449437 10.585148 10.568391 40 H 5.882133 6.108444 7.447381 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748182 8.540562 5.215073 5.204980 37 H 9.141741 8.398329 9.278432 5.632266 6.814798 38 H 11.035868 9.143814 10.905557 7.021000 8.938996 39 H 9.430088 7.381581 9.485104 5.010786 8.078681 40 H 7.114305 6.455508 7.563519 2.741025 5.624199 41 H 3.368866 5.263985 4.229901 3.170420 4.520192 42 H 3.389600 7.965427 4.834762 6.929700 6.060202 43 H 2.135722 7.988077 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242961 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870794 5.724474 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318128 5.417744 42 H 11.087429 12.242497 13.915518 11.560474 9.477006 43 H 9.722766 11.166674 13.133767 11.533022 9.224032 44 H 6.024565 7.104026 9.055575 8.290700 6.096701 45 H 4.825731 5.525557 7.338751 6.660925 4.586991 46 H 5.803482 6.868653 8.445216 6.372350 4.036980 47 H 5.371167 6.958309 8.858503 7.543639 5.157180 48 H 6.700470 8.105881 9.917542 8.081716 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696752775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000093 0.000000518 0.000000095 2 9 0.000000277 0.000001004 0.000000597 3 9 -0.000000241 0.000000571 0.000000002 4 8 -0.000000133 0.000000040 -0.000000088 5 7 0.000000637 0.000000098 0.000000334 6 7 0.000000656 -0.000000609 0.000000352 7 7 0.000000598 -0.000000325 0.000000494 8 7 -0.000000238 0.000000005 -0.000000094 9 7 -0.000000437 -0.000001949 -0.000001041 10 6 0.000000716 -0.000000686 0.000000500 11 6 0.000000743 0.000000006 0.000000530 12 6 0.000000342 0.000000110 0.000000415 13 6 0.000000086 0.000000308 0.000000141 14 6 -0.000000134 0.000000586 0.000000099 15 6 -0.000000433 0.000000712 -0.000000141 16 6 -0.000000021 0.000000337 -0.000000006 17 6 -0.000000024 0.000000071 -0.000000040 18 6 -0.000000128 -0.000000199 -0.000000185 19 6 -0.000000402 -0.000001659 -0.000000914 20 6 -0.000000231 -0.000000540 -0.000000334 21 6 -0.000000101 -0.000000742 -0.000000383 22 6 -0.000000147 -0.000001108 -0.000000553 23 6 -0.000000387 -0.000001237 -0.000000736 24 6 -0.000000439 -0.000001080 -0.000000740 25 6 -0.000000331 -0.000000758 -0.000000524 26 6 0.000000044 0.000000569 0.000000247 27 6 -0.000000103 0.000000468 0.000000072 28 6 -0.000000081 0.000000651 0.000000179 29 6 0.000000004 0.000001008 0.000000361 30 6 0.000000164 0.000001109 0.000000486 31 6 0.000000203 0.000000874 0.000000464 32 1 0.000000806 -0.000000908 0.000000355 33 1 0.000000776 0.000000218 0.000000770 34 1 -0.000000129 -0.000000093 -0.000000152 35 1 -0.000000015 0.000000783 0.000000280 36 1 -0.000000040 0.000000016 -0.000000013 37 1 -0.000000008 -0.000000605 -0.000000222 38 1 -0.000000107 -0.000001254 -0.000000541 39 1 -0.000000548 -0.000001213 -0.000000865 40 1 -0.000000444 -0.000000565 -0.000000565 41 1 -0.000000192 0.000000207 -0.000000103 42 1 0.000000016 0.000001157 0.000000415 43 1 0.000000258 0.000001351 0.000000692 44 1 0.000000514 0.000000389 0.000000546 45 1 0.000000395 0.000000013 0.000000361 46 1 -0.000000593 0.000000515 -0.000000316 47 1 -0.000000584 0.000000901 -0.000000171 48 1 -0.000000471 0.000000936 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 2.91D-11 DEPred=-8.75D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.77051307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.938018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385682 9.362135 -0.037213 4 8 0 1.081146 8.426677 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121026 10.930790 5.943334 7 7 0 2.693653 12.620110 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212896 11.971177 10 6 0 3.042571 11.805259 5.581956 11 6 0 1.470600 12.207286 4.271783 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365404 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360990 10.059325 22 6 0 0.815512 5.787429 10.908887 23 6 0 2.015226 5.282796 10.387686 24 6 0 2.268785 5.360769 9.012036 25 6 0 1.328239 5.933688 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999152 11.859993 6.084377 33 1 0 0.817722 12.603256 3.506358 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029155 6.767850 10.479559 38 1 0 0.623842 5.735033 11.975152 39 1 0 3.197260 4.970154 8.609483 40 1 0 1.519173 5.987835 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482239 0.371398 44 1 0 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6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971786 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825976 6.070213 7.045349 22 C 6.069392 9.946151 11.621578 6.956290 7.953958 23 C 6.759370 10.210737 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895125 5.600534 7.130612 25 C 4.977808 7.982475 8.958217 4.462504 6.107463 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996725 6.915243 6.805618 4.783537 3.123007 33 H 6.773478 3.408120 5.051758 4.296240 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733925 11.357550 6.574301 7.300215 38 H 6.766169 10.809396 12.671104 7.978622 8.805102 39 H 7.118208 9.740348 9.732087 5.787315 7.455041 40 H 4.921866 7.361161 7.946779 3.611252 5.605557 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765680 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174323 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949284 0.000000 11 C 2.201495 1.321381 5.661948 11.333842 2.085491 12 C 2.431347 3.599747 3.369474 10.035819 3.469843 13 C 3.294093 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363633 1.377528 6.858528 6.544699 19 C 8.241500 10.387376 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544120 8.796187 3.730669 4.829842 7.723918 22 C 7.267410 9.518130 4.875009 3.508292 8.339680 23 C 7.187718 9.398182 5.085758 2.591224 8.166578 24 C 6.361124 8.529403 4.248289 3.509031 7.341365 25 C 5.528354 7.723652 2.867697 4.831147 6.642154 26 C 4.020011 4.364045 4.422004 11.336535 4.649140 27 C 4.392758 4.472596 5.178354 11.502849 4.771716 28 C 5.477247 5.047315 6.527625 12.816208 5.617893 29 C 6.168885 5.503006 7.202513 13.906877 6.291055 30 C 5.910135 5.410791 6.683837 13.779428 6.198055 31 C 4.904450 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653354 1.081882 33 H 3.230263 2.148814 6.155133 12.277571 3.145609 34 H 3.250705 5.033370 1.907764 8.156679 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896285 8.924532 3.349372 7.712745 8.196459 37 H 6.916000 9.122387 4.071967 5.633674 8.120404 38 H 8.100634 10.332410 5.833654 3.490685 9.141709 39 H 6.617840 8.672984 4.888210 3.492413 7.477199 40 H 5.113222 7.202373 2.520609 5.645557 6.203510 41 H 4.183808 4.542654 4.921153 10.694484 4.576745 42 H 7.116266 6.228512 8.275874 14.908419 7.115907 43 H 6.706916 6.081056 7.445289 14.692670 6.967114 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077368 6.932106 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379648 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913839 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377937 6.405253 6.523186 6.142308 6.763314 22 C 9.257151 7.483796 7.588846 7.339877 7.878810 23 C 9.254698 7.671062 7.620575 7.537463 7.927699 24 C 8.365518 6.824796 6.588381 6.593489 6.867877 25 C 7.388055 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740514 5.871098 4.948550 5.668964 37 H 8.623962 6.561572 6.817046 6.309176 7.040492 38 H 10.096977 8.346838 8.551725 8.271205 8.857163 39 H 8.612379 7.280033 6.928656 7.069275 7.210596 40 H 6.834645 5.136197 4.614390 4.607191 4.787163 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766108 7.943261 7.057147 8.899299 7.152643 33 H 5.721520 7.617184 7.213852 11.286198 8.078244 34 H 2.424905 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866204 44 H 3.377431 5.133822 5.001935 9.873144 6.122232 45 H 2.553699 3.920517 3.531724 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578909 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913551 6.703412 27 C 8.694169 9.600955 9.353261 8.130394 7.046312 28 C 10.076937 10.983905 10.711873 9.467210 8.407680 29 C 10.839553 11.846169 11.700409 10.510427 9.369555 30 C 10.323207 11.429813 11.446944 10.351630 9.121693 31 C 8.969759 10.100241 10.178811 9.135876 7.874104 32 H 7.935223 8.383763 8.106414 7.335207 6.827114 33 H 9.098228 10.062452 10.118094 9.212583 8.155001 34 H 5.102211 5.996362 5.841029 4.723050 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658448 7.383515 6.400753 42 H 11.916869 12.912448 12.737795 11.527249 10.408357 43 H 11.054533 12.213341 12.313457 11.264019 10.001450 44 H 7.089044 8.246154 8.555591 7.777357 6.541476 45 H 5.419132 6.517998 6.812556 6.091507 4.901711 46 H 6.433541 7.420461 7.299719 6.144561 4.914760 47 H 6.774008 7.930232 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602818 6.421549 7.185099 7.198469 33 H 3.146065 3.667071 4.075652 4.067792 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335661 9.140607 10.510370 11.159339 10.518545 38 H 10.050174 10.625911 12.011058 12.843931 12.381468 39 H 8.135201 8.166978 9.449459 10.585168 10.568410 40 H 5.882157 6.108470 7.447404 8.458374 8.302534 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651564 4.732842 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968833 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850471 8.748190 8.540545 5.215073 5.204980 37 H 9.141721 8.398298 9.278386 5.632251 6.814791 38 H 11.035855 9.143800 10.905528 7.020990 8.938992 39 H 9.430106 7.381671 9.485164 5.010806 8.078687 40 H 7.114326 6.455593 7.563580 2.741056 5.624205 41 H 3.368866 5.263973 4.229930 3.170420 4.520192 42 H 3.389600 7.965404 4.834778 6.929700 6.060201 43 H 2.135722 7.988058 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512545 48 H 3.062972 7.870789 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802574 10.084120 7.318151 5.417772 42 H 11.087428 12.242479 13.915506 11.560495 9.477027 43 H 9.722762 11.166654 13.133753 11.533041 9.224051 44 H 6.024551 7.103986 9.055547 8.290727 6.096732 45 H 4.825723 5.525517 7.338723 6.660953 4.587027 46 H 5.803485 6.868658 8.445219 6.372334 4.036960 47 H 5.371174 6.958325 8.858514 7.543619 5.157156 48 H 6.700474 8.105884 9.917543 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694100364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000016 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000000467 0.000000188 2 9 0.000000322 0.000000993 0.000000597 3 9 -0.000000228 0.000000559 -0.000000002 4 8 -0.000000071 0.000000007 -0.000000060 5 7 0.000000526 -0.000000236 0.000000509 6 7 0.000000459 -0.000000344 0.000000273 7 7 0.000000987 -0.000000326 0.000000562 8 7 -0.000000099 -0.000000027 -0.000000188 9 7 -0.000000403 -0.000001978 -0.000001015 10 6 0.000000716 -0.000000624 0.000000380 11 6 0.000000672 -0.000000089 0.000000658 12 6 0.000000445 0.000000203 0.000000359 13 6 0.000000029 0.000000340 0.000000167 14 6 -0.000000108 0.000000542 0.000000087 15 6 -0.000000479 0.000000764 -0.000000121 16 6 -0.000000231 0.000000333 0.000000050 17 6 -0.000000121 0.000000073 -0.000000043 18 6 -0.000000172 -0.000000127 -0.000000202 19 6 -0.000000646 -0.000001473 -0.000001127 20 6 -0.000000202 -0.000000544 -0.000000424 21 6 -0.000000121 -0.000000783 -0.000000270 22 6 -0.000000066 -0.000001181 -0.000000581 23 6 -0.000000210 -0.000001349 -0.000000649 24 6 -0.000000425 -0.000001080 -0.000000539 25 6 -0.000000316 -0.000000708 -0.000000564 26 6 0.000000036 0.000000545 0.000000211 27 6 -0.000000094 0.000000444 0.000000086 28 6 -0.000000115 0.000000691 0.000000113 29 6 0.000000042 0.000000984 0.000000367 30 6 0.000000149 0.000001099 0.000000550 31 6 0.000000126 0.000000897 0.000000426 32 1 0.000000767 -0.000000909 0.000000329 33 1 0.000000731 0.000000280 0.000000676 34 1 -0.000000124 -0.000000107 -0.000000135 35 1 0.000000013 0.000000810 0.000000272 36 1 -0.000000074 0.000000029 -0.000000046 37 1 -0.000000026 -0.000000651 -0.000000223 38 1 -0.000000146 -0.000001271 -0.000000569 39 1 -0.000000554 -0.000001162 -0.000000884 40 1 -0.000000415 -0.000000540 -0.000000562 41 1 -0.000000202 0.000000204 -0.000000086 42 1 0.000000015 0.000001159 0.000000413 43 1 0.000000264 0.000001353 0.000000685 44 1 0.000000507 0.000000397 0.000000594 45 1 0.000000400 -0.000000008 0.000000305 46 1 -0.000000568 0.000000515 -0.000000307 47 1 -0.000000568 0.000000900 -0.000000177 48 1 -0.000000469 0.000000929 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000047 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -5.14D-11 DEPred=-7.94D-12 R= 6.47D+00 Trust test= 6.47D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.61799798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 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0.01488 -0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.134442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976217 6.694766 2 9 0 -1.996083 10.814599 2.800343 3 9 0 2.385668 9.362117 -0.037221 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112120 11.203151 5.091037 6 7 0 2.121023 10.930787 5.943353 7 7 0 2.693690 12.620073 4.554209 8 7 0 -0.489480 7.380939 6.490353 9 7 0 3.765185 4.212917 11.971175 10 6 0 3.042584 11.805237 5.581970 11 6 0 1.470635 12.207260 4.271769 12 6 0 -0.110443 10.433807 5.115695 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352723 8.342381 4.378589 15 6 0 -1.365418 7.118367 3.455846 16 6 0 -1.475690 7.893891 5.808075 17 6 0 -2.183920 7.277332 8.050173 18 6 0 -0.864561 7.032009 7.769081 19 6 0 2.980343 4.693061 11.260706 20 6 0 0.123023 6.437692 8.679483 21 6 0 -0.115302 6.360937 10.059319 22 6 0 0.815489 5.787380 10.908880 23 6 0 2.015232 5.282808 10.387686 24 6 0 2.268815 5.360835 9.012044 25 6 0 1.328266 5.933749 8.171157 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298763 9.721222 0.664966 29 6 0 0.334480 10.506829 0.054044 30 6 0 -0.784009 10.869552 0.796804 31 6 0 -0.896215 10.438669 2.108269 32 1 0 3.999158 11.859968 6.084403 33 1 0 0.817773 12.603224 3.506328 34 1 0 0.899802 7.981509 5.328989 35 1 0 -2.211593 8.976518 4.141975 36 1 0 -2.733930 7.069894 8.956928 37 1 0 -1.029204 6.767746 10.479549 38 1 0 0.623798 5.734940 11.975139 39 1 0 3.197312 4.970267 8.609495 40 1 0 1.519220 5.987938 7.105248 41 1 0 1.957968 8.676785 2.422368 42 1 0 0.457834 10.824853 -0.975042 43 1 0 -1.571153 11.482241 0.371396 44 1 0 -0.941231 11.084644 4.838252 45 1 0 -0.252088 10.109419 6.148104 46 1 0 -0.484099 6.498940 3.637845 47 1 0 -2.259497 6.516013 3.635508 48 1 0 -1.365089 7.426626 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440889 3.880616 5.595566 2.843472 0.000000 6 N 5.929241 5.180982 6.188540 3.081980 1.348521 7 N 7.626379 5.322570 5.638296 4.493400 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374073 9 N 9.342942 12.683792 13.138451 9.005810 10.160631 10 C 7.209985 5.840118 6.162441 4.059585 2.080916 11 C 6.591086 4.015313 5.243998 3.806194 1.344607 12 C 4.083924 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973996 5.918819 18 C 2.540692 6.346392 8.771074 4.069494 5.336442 19 C 8.183348 11.567877 12.239153 7.971781 9.161678 20 C 3.979761 7.629693 9.468513 4.746036 6.046888 21 C 4.695407 8.721536 10.825989 6.070230 7.045383 22 C 6.069392 9.946167 11.621588 6.956303 7.953984 23 C 6.759371 10.210737 11.200744 6.758588 7.995034 24 C 6.292599 9.301512 9.895104 5.600512 7.130560 25 C 4.977811 7.982458 8.958196 4.462480 6.107410 26 C 5.260608 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671301 29 C 7.834920 3.615025 2.350759 4.945468 5.144015 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601529 1.352774 4.066060 3.684372 3.676242 32 H 7.996722 6.915256 6.805651 4.783534 3.123007 33 H 6.773504 3.408134 5.051713 4.296210 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243671 10.599965 6.037770 6.842589 37 H 4.419283 8.733962 11.357577 6.574333 7.300284 38 H 6.766166 10.809422 12.671123 7.978644 8.805149 39 H 7.118211 9.740320 9.732050 5.787278 7.454959 40 H 4.921872 7.361130 7.946740 3.611201 5.605464 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112979 43 H 7.363316 2.554622 4.507585 5.765148 5.436254 44 H 4.147564 2.310565 6.148624 3.359227 2.072244 45 H 3.493733 3.840092 6.765682 2.719872 2.043209 46 H 4.204656 4.648916 5.471695 2.621516 5.175837 47 H 3.462395 4.386882 6.570144 3.939623 5.954463 48 H 4.608770 3.468553 4.877587 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440198 6.428821 0.000000 9 N 9.174295 11.262316 7.627447 0.000000 10 C 1.320809 1.357195 5.733676 9.949242 0.000000 11 C 2.201494 1.321381 5.661938 11.333814 2.085491 12 C 2.431346 3.599747 3.369475 10.035815 3.469843 13 C 3.294099 4.408513 2.965740 10.002559 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169297 10.357392 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980347 17 C 6.026521 8.034782 2.305407 7.756078 7.342363 18 C 5.239032 7.363627 1.377528 6.858529 6.544688 19 C 8.241474 10.387338 6.482331 1.162447 9.101371 20 C 5.627283 7.864352 2.461130 5.389824 6.850471 21 C 6.544147 8.796218 3.730674 4.829841 7.723944 22 C 7.267428 9.518149 4.875013 3.508291 8.339695 23 C 7.187695 9.398150 5.085759 2.591224 8.166544 24 C 6.361059 8.529322 4.248286 3.509031 7.341283 25 C 5.528288 7.723576 2.867692 4.831147 6.642074 26 C 4.020028 4.364044 4.422003 11.336531 4.649152 27 C 4.392782 4.472588 5.178352 11.502844 4.771730 28 C 5.477274 5.047313 6.527624 12.816202 5.617914 29 C 6.168909 5.503013 7.202512 13.906872 6.291078 30 C 5.910155 5.410804 6.683837 13.779425 6.198075 31 C 4.904465 4.860922 5.358900 12.560476 5.426624 32 H 2.100158 2.150233 6.354083 9.653301 1.081882 33 H 3.230262 2.148814 6.155126 12.277546 3.145609 34 H 3.250702 5.033348 1.907762 8.156675 4.390491 35 H 5.082881 6.124314 3.320606 10.941213 6.138535 36 H 6.896281 8.924543 3.349373 7.712750 8.196458 37 H 6.916062 9.122463 4.071977 5.633673 8.120471 38 H 8.100676 10.332459 5.833659 3.490685 9.141752 39 H 6.617742 8.672860 4.888204 3.492413 7.477076 40 H 5.113113 7.202249 2.520600 5.645556 6.203385 41 H 4.183832 4.542637 4.921150 10.694478 4.576755 42 H 7.116291 6.228521 8.275873 14.908414 7.115932 43 H 6.706934 6.081074 7.445289 14.692666 6.967135 44 H 3.259190 3.956118 4.080558 10.965837 4.116206 45 H 2.519568 4.185868 2.760089 9.209526 3.748489 46 H 5.634119 6.957466 2.985759 9.629471 6.661374 47 H 6.633651 7.914393 3.468602 10.539658 7.738001 48 H 6.077378 6.932101 4.175960 11.318654 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206685 4.782657 4.811812 3.912256 4.669375 18 C 6.668399 4.379656 4.264192 3.667535 4.343077 19 C 10.372446 8.959369 8.919458 8.913839 9.256543 20 C 7.384572 5.359480 5.276394 4.929843 5.474044 21 C 8.377973 6.405288 6.523206 6.142314 6.763309 22 C 9.257176 7.483825 7.588861 7.339882 7.878807 23 C 9.254678 7.671061 7.620574 7.537463 7.927703 24 C 8.365454 6.824767 6.588363 6.593486 6.867889 25 C 7.387992 5.626389 5.333132 5.231900 5.558184 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722110 3.582389 2.532631 3.619745 3.661444 28 C 4.383942 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081692 4.350803 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420318 4.634645 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584150 4.860727 5.903603 34 H 4.393237 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740529 5.871103 4.948549 5.668958 37 H 8.624039 6.561636 6.817082 6.309188 7.040482 38 H 10.097027 8.346882 8.551749 8.271212 8.857156 39 H 8.612279 7.279983 6.928623 7.069267 7.210613 40 H 6.834540 5.136135 4.614347 4.607182 4.787185 41 H 4.015225 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129675 5.434664 6.172693 6.057644 43 H 4.999104 5.073584 4.697649 5.095491 5.347855 44 H 2.719975 1.091225 2.188402 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066940 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025827 2.501382 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513785 7.360892 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214327 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606900 11.480715 7.760639 32 H 6.766098 7.943253 7.057130 8.899250 7.152617 33 H 5.721523 7.617205 7.213858 11.286176 8.078242 34 H 2.424905 4.172536 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939191 37 H 4.825995 2.737684 2.728292 4.581593 2.162592 38 H 6.863060 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674478 3.407269 40 H 3.779524 4.033444 2.685734 4.591232 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916732 10.609860 43 H 6.514817 8.776124 8.661962 13.615658 9.866205 44 H 3.377441 5.133843 5.001949 9.873145 6.122243 45 H 2.553700 3.920530 3.531733 8.119374 4.475507 46 H 2.763882 4.792069 4.182826 8.565720 5.078431 47 H 2.689414 4.480467 4.393009 9.429884 5.578908 48 H 3.434330 5.703751 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030452 9.070789 9.022837 7.913532 6.703391 27 C 8.694184 9.600967 9.353258 8.130374 7.046291 28 C 10.076952 10.983917 10.711869 9.467190 8.407659 29 C 10.839569 11.846182 11.700406 10.510408 9.369536 30 C 10.323225 11.429827 11.446942 10.351612 9.121675 31 C 8.969778 10.100256 10.178810 9.135859 7.874086 32 H 7.935243 8.383773 8.106371 7.335114 6.827026 33 H 9.098267 10.062480 10.118078 9.212525 8.154945 34 H 5.102227 5.996374 5.841027 4.723031 3.529140 35 H 6.800783 8.069995 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157998 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245278 9.037411 8.658444 7.383493 6.400730 42 H 11.916885 12.912461 12.737792 11.527230 10.408338 43 H 11.054551 12.213356 12.313456 11.264003 10.001433 44 H 7.089084 8.246187 8.555595 7.777334 6.541452 45 H 5.419172 6.518031 6.812560 6.091481 4.901681 46 H 6.433536 7.420458 7.299726 6.144578 4.914776 47 H 6.773992 7.930220 8.086162 7.123706 5.812330 48 H 7.826130 8.928374 8.927835 7.816203 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619013 5.602840 6.421578 7.185129 7.198494 33 H 3.146042 3.667032 4.075613 4.067765 3.593445 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335695 9.140637 10.510400 11.159370 10.518579 38 H 10.050198 10.625932 12.011080 12.843953 12.381492 39 H 8.135168 8.166942 9.449424 10.585135 10.568379 40 H 5.882118 6.108428 7.447365 8.458338 8.302499 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651556 4.732833 5.438463 5.221467 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464860 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021862 4.968809 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850475 8.748182 8.540572 5.215074 5.204980 37 H 9.141756 8.398361 9.278466 5.632279 6.814804 38 H 11.035879 9.143839 10.905582 7.021009 8.939000 39 H 9.430076 7.381533 9.485070 5.010774 8.078678 40 H 7.114291 6.455459 7.563482 2.741004 5.624194 41 H 3.368866 5.263992 4.229887 3.170420 4.520191 42 H 3.389600 7.965437 4.834752 6.929700 6.060202 43 H 2.135722 7.988084 4.097727 6.552744 4.572317 44 H 2.805729 5.153782 2.678469 3.641383 2.557893 45 H 4.104092 4.597997 3.787169 2.554564 3.024512 46 H 4.246281 7.404449 6.242952 2.640674 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512546 48 H 3.062968 7.870796 5.724467 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305594 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802601 10.084140 7.318113 5.417727 42 H 11.087429 12.242510 13.915528 11.560461 9.476992 43 H 9.722767 11.166688 13.133778 11.533011 9.224019 44 H 6.024573 7.104054 9.055596 8.290683 6.096680 45 H 4.825737 5.525586 7.338772 6.660907 4.586966 46 H 5.803479 6.868648 8.445212 6.372357 4.036991 47 H 5.371162 6.958297 8.858493 7.543649 5.157195 48 H 6.700467 8.105878 9.917539 8.081720 5.697201 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393707 6.056786 4.762208 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822385 48 H 3.550468 5.129565 4.542698 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697327304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000032 -0.000009 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3292 3009. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000128 0.000000519 0.000000087 2 9 0.000000257 0.000001011 0.000000599 3 9 -0.000000240 0.000000575 -0.000000001 4 8 -0.000000133 0.000000026 -0.000000094 5 7 0.000000511 0.000000052 0.000000323 6 7 0.000000742 -0.000000634 0.000000340 7 7 0.000000627 -0.000000370 0.000000604 8 7 -0.000000307 0.000000044 -0.000000155 9 7 -0.000000478 -0.000001917 -0.000001077 10 6 0.000000728 -0.000000595 0.000000432 11 6 0.000000838 0.000000044 0.000000543 12 6 0.000000299 0.000000074 0.000000439 13 6 0.000000074 0.000000312 0.000000128 14 6 -0.000000144 0.000000631 0.000000124 15 6 -0.000000418 0.000000693 -0.000000141 16 6 0.000000123 0.000000295 -0.000000019 17 6 -0.000000051 0.000000066 -0.000000022 18 6 -0.000000142 -0.000000209 -0.000000150 19 6 -0.000000228 -0.000001782 -0.000000760 20 6 -0.000000227 -0.000000554 -0.000000271 21 6 -0.000000140 -0.000000712 -0.000000443 22 6 -0.000000233 -0.000001063 -0.000000530 23 6 -0.000000425 -0.000001214 -0.000000736 24 6 -0.000000432 -0.000001074 -0.000000875 25 6 -0.000000357 -0.000000751 -0.000000551 26 6 0.000000039 0.000000584 0.000000254 27 6 -0.000000100 0.000000475 0.000000060 28 6 -0.000000078 0.000000637 0.000000212 29 6 -0.000000009 0.000001018 0.000000357 30 6 0.000000176 0.000001108 0.000000457 31 6 0.000000232 0.000000863 0.000000482 32 1 0.000000765 -0.000000913 0.000000334 33 1 0.000000738 0.000000220 0.000000745 34 1 -0.000000124 -0.000000089 -0.000000153 35 1 -0.000000021 0.000000775 0.000000280 36 1 -0.000000009 0.000000018 -0.000000016 37 1 0.000000014 -0.000000593 -0.000000228 38 1 -0.000000096 -0.000001249 -0.000000509 39 1 -0.000000526 -0.000001237 -0.000000864 40 1 -0.000000458 -0.000000569 -0.000000561 41 1 -0.000000183 0.000000208 -0.000000110 42 1 0.000000017 0.000001155 0.000000417 43 1 0.000000254 0.000001352 0.000000697 44 1 0.000000518 0.000000394 0.000000518 45 1 0.000000393 0.000000018 0.000000382 46 1 -0.000000601 0.000000513 -0.000000319 47 1 -0.000000589 0.000000903 -0.000000168 48 1 -0.000000471 0.000000940 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000049 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.05D-11 DEPred=-2.13D-11 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.17846842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.450105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996082 10.814590 2.800342 3 9 0 2.385683 9.362136 -0.037212 4 8 0 1.081147 8.426676 4.478197 5 7 0 1.112109 11.203157 5.091036 6 7 0 2.121028 10.930789 5.943331 7 7 0 2.693649 12.620113 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765172 4.212895 11.971177 10 6 0 3.042571 11.805261 5.581954 11 6 0 1.470597 12.207288 4.271784 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055376 9.193665 4.183585 14 6 0 -1.352716 8.342371 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893882 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980333 4.693043 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360993 10.059326 22 6 0 0.815513 5.787432 10.908888 23 6 0 2.015225 5.282796 10.387687 24 6 0 2.268783 5.360764 9.012036 25 6 0 1.328237 5.933684 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334490 10.506838 0.054049 30 6 0 -0.784003 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859995 6.084373 33 1 0 0.817717 12.603259 3.506361 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029152 6.767856 10.479560 38 1 0 0.623844 5.735039 11.975153 39 1 0 3.197257 4.970147 8.609482 40 1 0 1.519170 5.987828 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941241 11.084629 4.838258 45 1 0 -0.252084 10.109408 6.148108 46 1 0 -0.484084 6.498931 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365069 7.426615 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595559 2.843479 0.000000 6 N 5.929243 5.180973 6.188507 3.081973 1.348521 7 N 7.626366 5.322553 5.638303 4.493424 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374081 9 N 9.342941 12.683795 13.138458 9.005815 10.160652 10 C 7.209983 5.840104 6.162417 4.059593 2.080916 11 C 6.591067 4.015298 5.244018 3.806219 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161696 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721514 10.825975 6.070212 7.045347 22 C 6.069393 9.946150 11.621577 6.956289 7.953957 23 C 6.759370 10.210737 11.200749 6.758592 7.995049 24 C 6.292596 9.301529 9.895127 5.600535 7.130616 25 C 4.977808 7.982476 8.958218 4.462506 6.107467 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996726 6.915242 6.805615 4.783538 3.123007 33 H 6.773476 3.408118 5.051763 4.296243 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733923 11.357548 6.574299 7.300211 38 H 6.766169 10.809395 12.671103 7.978621 8.805100 39 H 7.118207 9.740350 9.732089 5.787317 7.455047 40 H 4.921866 7.361163 7.946781 3.611255 5.605563 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147540 2.310566 6.148628 3.359227 2.072242 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648921 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428838 0.000000 9 N 9.174325 11.262362 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949289 0.000000 11 C 2.201495 1.321381 5.661949 11.333845 2.085490 12 C 2.431347 3.599747 3.369473 10.035819 3.469843 13 C 3.294092 4.408521 2.965741 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709294 6.425945 1.304314 8.888202 5.980355 17 C 6.026527 8.034775 2.305407 7.756076 7.342367 18 C 5.239044 7.363635 1.377528 6.858528 6.544701 19 C 8.241503 10.387380 6.482331 1.162447 9.101415 20 C 5.627299 7.864370 2.461130 5.389824 6.850494 21 C 6.544119 8.796186 3.730669 4.829842 7.723917 22 C 7.267410 9.518130 4.875009 3.508292 8.339681 23 C 7.187720 9.398185 5.085758 2.591224 8.166582 24 C 6.361129 8.529409 4.248290 3.509031 7.341372 25 C 5.528359 7.723658 2.867698 4.831147 6.642160 26 C 4.020009 4.364045 4.422004 11.336535 4.649139 27 C 4.392755 4.472597 5.178354 11.502850 4.771714 28 C 5.477244 5.047315 6.527626 12.816208 5.617891 29 C 6.168882 5.503005 7.202513 13.906878 6.291052 30 C 5.910133 5.410790 6.683837 13.779429 6.198052 31 C 4.904448 4.860911 5.358900 12.560480 5.426607 32 H 2.100158 2.150233 6.354104 9.653359 1.081882 33 H 3.230263 2.148814 6.155134 12.277573 3.145609 34 H 3.250705 5.033372 1.907764 8.156679 4.390506 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896287 8.924533 3.349372 7.712744 8.196461 37 H 6.915997 9.122383 4.071966 5.633675 8.120401 38 H 8.100633 10.332408 5.833653 3.490685 9.141708 39 H 6.617847 8.672993 4.888210 3.492413 7.477208 40 H 5.113229 7.202381 2.520610 5.645557 6.203519 41 H 4.183805 4.542656 4.921153 10.694485 4.576744 42 H 7.116263 6.228511 8.275874 14.908420 7.115904 43 H 6.706914 6.081054 7.445289 14.692670 6.967111 44 H 3.259193 3.956111 4.080551 10.965837 4.116205 45 H 2.519576 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957485 2.985754 9.629463 6.661380 47 H 6.633650 7.914400 3.468600 10.539652 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811808 3.912256 4.669381 18 C 6.668400 4.379647 4.264189 3.667534 4.343078 19 C 10.372474 8.959371 8.919461 8.913839 9.256538 20 C 7.384581 5.359475 5.276393 4.929843 5.474043 21 C 8.377935 6.405250 6.523185 6.142307 6.763315 22 C 9.257150 7.483794 7.588845 7.339877 7.878811 23 C 9.254701 7.671061 7.620575 7.537463 7.927699 24 C 8.365523 6.824798 6.588382 6.593490 6.867877 25 C 7.388060 5.626423 5.333154 5.231905 5.558171 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662048 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153952 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623958 6.561568 6.817044 6.309175 7.040493 38 H 10.096975 8.346835 8.551723 8.271205 8.857163 39 H 8.612386 7.280036 6.928658 7.069275 7.210595 40 H 6.834653 5.136201 4.614392 4.607192 4.787162 41 H 4.015252 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732219 4.175424 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740506 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480718 7.760637 32 H 6.766109 7.943264 7.057150 8.899304 7.152647 33 H 5.721520 7.617183 7.213852 11.286200 8.078245 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406755 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615661 9.866204 44 H 3.377430 5.133820 5.001933 9.873143 6.122231 45 H 2.553699 3.920517 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913552 6.703413 27 C 8.694168 9.600954 9.353261 8.130396 7.046314 28 C 10.076936 10.983904 10.711873 9.467212 8.407681 29 C 10.839552 11.846169 11.700409 10.510428 9.369557 30 C 10.323206 11.429812 11.446944 10.351631 9.121694 31 C 8.969758 10.100240 10.178811 9.135877 7.874105 32 H 7.935224 8.383765 8.106418 7.335215 6.827121 33 H 9.098225 10.062450 10.118095 9.212588 8.155005 34 H 5.102211 5.996361 5.841029 4.723052 3.529165 35 H 6.800776 8.069989 8.397526 7.540880 6.166313 36 H 2.928336 4.248926 5.272118 5.286895 4.290641 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658449 7.383517 6.400755 42 H 11.916868 12.912447 12.737795 11.527250 10.408359 43 H 11.054532 12.213340 12.313457 11.264020 10.001451 44 H 7.089041 8.246152 8.555590 7.777358 6.541478 45 H 5.419129 6.517996 6.812555 6.091508 4.901713 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930233 8.086158 7.123686 5.812309 48 H 7.826133 8.928375 8.927829 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602815 6.421545 7.185095 7.198466 33 H 3.146067 3.667075 4.075656 4.067794 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843930 12.381466 39 H 8.135203 8.166980 9.449461 10.585171 10.568413 40 H 5.882160 6.108472 7.447407 8.458376 8.302536 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187415 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968835 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748192 8.540543 5.215073 5.204980 37 H 9.141718 8.398296 9.278381 5.632249 6.814790 38 H 11.035853 9.143800 10.905525 7.020989 8.938991 39 H 9.430108 7.381681 9.485171 5.010808 8.078688 40 H 7.114328 6.455602 7.563587 2.741059 5.624205 41 H 3.368866 5.263971 4.229935 3.170420 4.520192 42 H 3.389600 7.965400 4.834781 6.929700 6.060201 43 H 2.135722 7.988055 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246288 7.404452 6.242979 2.640670 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318154 5.417775 42 H 11.087428 12.242477 13.915505 11.560497 9.477029 43 H 9.722762 11.166651 13.133752 11.533043 9.224053 44 H 6.024549 7.103981 9.055544 8.290729 6.096735 45 H 4.825723 5.525512 7.338720 6.660955 4.587031 46 H 5.803485 6.868659 8.445220 6.372333 4.036959 47 H 5.371175 6.958327 8.858516 7.543618 5.157154 48 H 6.700474 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082349 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904768 4.822387 48 H 3.550469 5.129571 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693599037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000034 0.000009 -0.000015 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000000455 0.000000224 2 9 0.000000331 0.000000985 0.000000603 3 9 -0.000000227 0.000000558 0.000000003 4 8 -0.000000034 -0.000000005 -0.000000065 5 7 0.000000490 -0.000000300 0.000000511 6 7 0.000000460 -0.000000355 0.000000351 7 7 0.000001024 -0.000000425 0.000000663 8 7 -0.000000014 -0.000000058 -0.000000189 9 7 -0.000000442 -0.000001959 -0.000001052 10 6 0.000000738 -0.000000507 0.000000245 11 6 0.000000680 -0.000000006 0.000000626 12 6 0.000000439 0.000000222 0.000000328 13 6 0.000000005 0.000000310 0.000000182 14 6 -0.000000093 0.000000515 0.000000076 15 6 -0.000000501 0.000000786 -0.000000119 16 6 -0.000000335 0.000000366 0.000000049 17 6 -0.000000132 0.000000086 -0.000000068 18 6 -0.000000189 -0.000000126 -0.000000156 19 6 -0.000000467 -0.000001569 -0.000000961 20 6 -0.000000186 -0.000000547 -0.000000452 21 6 -0.000000136 -0.000000769 -0.000000307 22 6 -0.000000187 -0.000001129 -0.000000540 23 6 -0.000000257 -0.000001328 -0.000000716 24 6 -0.000000404 -0.000001073 -0.000000641 25 6 -0.000000380 -0.000000667 -0.000000576 26 6 0.000000028 0.000000547 0.000000204 27 6 -0.000000072 0.000000434 0.000000077 28 6 -0.000000134 0.000000717 0.000000083 29 6 0.000000057 0.000000971 0.000000383 30 6 0.000000159 0.000001091 0.000000560 31 6 0.000000091 0.000000913 0.000000404 32 1 0.000000750 -0.000000931 0.000000335 33 1 0.000000714 0.000000288 0.000000673 34 1 -0.000000139 -0.000000107 -0.000000126 35 1 0.000000020 0.000000823 0.000000269 36 1 -0.000000081 0.000000035 -0.000000066 37 1 -0.000000003 -0.000000655 -0.000000213 38 1 -0.000000129 -0.000001268 -0.000000541 39 1 -0.000000535 -0.000001190 -0.000000882 40 1 -0.000000403 -0.000000564 -0.000000550 41 1 -0.000000205 0.000000202 -0.000000076 42 1 0.000000013 0.000001160 0.000000417 43 1 0.000000265 0.000001352 0.000000684 44 1 0.000000506 0.000000397 0.000000609 45 1 0.000000405 -0.000000018 0.000000308 46 1 -0.000000552 0.000000512 -0.000000302 47 1 -0.000000559 0.000000902 -0.000000179 48 1 -0.000000467 0.000000926 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000037 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 3.18D-11 DEPred=-2.45D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.66720182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.203559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081142 8.426678 4.478197 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121023 10.930787 5.943348 7 7 0 2.693678 12.620083 4.554212 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765182 4.212912 11.971175 10 6 0 3.042580 11.805243 5.581967 11 6 0 1.470625 12.207267 4.271774 12 6 0 -0.110444 10.433805 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378588 15 6 0 -1.365414 7.118364 3.455844 16 6 0 -1.475689 7.893888 5.808074 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980341 4.693057 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115294 6.360955 10.059321 22 6 0 0.815497 5.787397 10.908882 23 6 0 2.015230 5.282805 10.387686 24 6 0 2.268805 5.360814 9.012041 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721226 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999156 11.859974 6.084396 33 1 0 0.817757 12.603234 3.506338 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069897 8.956928 37 1 0 -1.029188 6.767781 10.479553 38 1 0 0.623813 5.734972 11.975143 39 1 0 3.197295 4.970231 8.609491 40 1 0 1.519204 5.987904 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457838 10.824858 -0.975039 43 1 0 -1.571152 11.482241 0.371397 44 1 0 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6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971782 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695408 8.721529 10.825984 6.070224 7.045371 22 C 6.069392 9.946162 11.621584 6.956298 7.953974 23 C 6.759371 10.210737 11.200745 6.758589 7.995037 24 C 6.292598 9.301517 9.895111 5.600519 7.130576 25 C 4.977810 7.982463 8.958202 4.462487 6.107426 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621795 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996722 6.915252 6.805640 4.783535 3.123007 33 H 6.773496 3.408130 5.051727 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733950 11.357568 6.574322 7.300260 38 H 6.766167 10.809413 12.671116 7.978636 8.805132 39 H 7.118210 9.740328 9.732061 5.787290 7.454985 40 H 4.921870 7.361140 7.946752 3.611217 5.605494 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147557 2.310565 6.148625 3.359228 2.072243 45 H 3.493729 3.840093 6.765681 2.719872 2.043209 46 H 4.204658 4.648917 5.471698 2.621515 5.175838 47 H 3.462399 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174302 11.262326 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949253 0.000000 11 C 2.201495 1.321381 5.661941 11.333821 2.085490 12 C 2.431347 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924706 3.169297 10.357390 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026522 8.034779 2.305407 7.756078 7.342363 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241481 10.387347 6.482331 1.162447 9.101381 20 C 5.627286 7.864356 2.461130 5.389824 6.850476 21 C 6.544136 8.796206 3.730673 4.829841 7.723933 22 C 7.267420 9.518140 4.875012 3.508292 8.339688 23 C 7.187701 9.398158 5.085758 2.591224 8.166553 24 C 6.361078 8.529346 4.248287 3.509031 7.341308 25 C 5.528308 7.723599 2.867694 4.831147 6.642098 26 C 4.020023 4.364044 4.422004 11.336531 4.649148 27 C 4.392775 4.472590 5.178353 11.502845 4.771725 28 C 5.477266 5.047313 6.527624 12.816203 5.617907 29 C 6.168902 5.503011 7.202512 13.906873 6.291071 30 C 5.910149 5.410801 6.683837 13.779425 6.198069 31 C 4.904461 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354088 9.653314 1.081882 33 H 3.230263 2.148814 6.155128 12.277552 3.145609 34 H 3.250703 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896281 8.924539 3.349373 7.712749 8.196457 37 H 6.916040 9.122436 4.071974 5.633673 8.120447 38 H 8.100660 10.332440 5.833657 3.490685 9.141735 39 H 6.617773 8.672898 4.888206 3.492413 7.477114 40 H 5.113148 7.202288 2.520603 5.645557 6.203425 41 H 4.183824 4.542642 4.921151 10.694479 4.576751 42 H 7.116283 6.228518 8.275873 14.908415 7.115924 43 H 6.706929 6.081069 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634118 6.957471 2.985757 9.629469 6.661375 47 H 6.633651 7.914395 3.468601 10.539657 7.738002 48 H 6.077375 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343078 19 C 10.372452 8.959369 8.919459 8.913839 9.256542 20 C 7.384574 5.359478 5.276394 4.929843 5.474044 21 C 8.377960 6.405276 6.523199 6.142312 6.763311 22 C 9.257166 7.483815 7.588856 7.339880 7.878808 23 C 9.254683 7.671061 7.620574 7.537463 7.927702 24 C 8.365473 6.824776 6.588368 6.593487 6.867886 25 C 7.388012 5.626399 5.333138 5.231902 5.558180 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871101 4.948550 5.668960 37 H 8.624012 6.561614 6.817070 6.309184 7.040486 38 H 10.097009 8.346867 8.551740 8.271210 8.857158 39 H 8.612310 7.279999 6.928634 7.069269 7.210608 40 H 6.834573 5.136155 4.614361 4.607185 4.787178 41 H 4.015232 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057645 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766101 7.943254 7.057134 8.899262 7.152624 33 H 5.721522 7.617198 7.213856 11.286181 8.078242 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661961 13.615658 9.866205 44 H 3.377438 5.133836 5.001944 9.873144 6.122239 45 H 2.553700 3.920526 3.531730 8.119373 4.475504 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480471 4.393011 9.429883 5.578909 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022837 7.913538 6.703398 27 C 8.694179 9.600963 9.353258 8.130380 7.046297 28 C 10.076947 10.983913 10.711870 9.467196 8.407665 29 C 10.839564 11.846178 11.700406 10.510413 9.369542 30 C 10.323219 11.429822 11.446943 10.351617 9.121680 31 C 8.969772 10.100251 10.178810 9.135864 7.874092 32 H 7.935234 8.383766 8.106381 7.335141 6.827052 33 H 9.098253 10.062470 10.118081 9.212543 8.154962 34 H 5.102221 5.996369 5.841027 4.723037 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245273 9.037406 8.658444 7.383499 6.400737 42 H 11.916879 12.912456 12.737792 11.527235 10.408344 43 H 11.054545 12.213351 12.313456 11.264007 10.001438 44 H 7.089071 8.246176 8.555593 7.777341 6.541460 45 H 5.419158 6.518019 6.812558 6.091489 4.901691 46 H 6.433538 7.420459 7.299724 6.144573 4.914771 47 H 6.773998 7.930224 8.086161 7.123700 5.812324 48 H 7.826131 8.928375 8.927833 7.816199 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421569 7.185120 7.198487 33 H 3.146049 3.667044 4.075625 4.067773 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335683 9.140627 10.510389 11.159360 10.518567 38 H 10.050189 10.625924 12.011072 12.843946 12.381483 39 H 8.135179 8.166953 9.449435 10.585145 10.568389 40 H 5.882130 6.108441 7.447378 8.458349 8.302510 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850474 8.748183 8.540563 5.215073 5.204980 37 H 9.141744 8.398338 9.278439 5.632269 6.814800 38 H 11.035871 9.143823 10.905563 7.021002 8.938997 39 H 9.430085 7.381575 9.485099 5.010784 8.078680 40 H 7.114302 6.455501 7.563513 2.741021 5.624198 41 H 3.368866 5.263985 4.229900 3.170420 4.520191 42 H 3.389600 7.965427 4.834760 6.929700 6.060202 43 H 2.135722 7.988077 4.097727 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242960 2.640673 3.062152 47 H 4.424729 8.586368 6.822056 3.872560 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708087 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084133 7.318125 5.417741 42 H 11.087429 12.242500 13.915521 11.560472 9.477003 43 H 9.722766 11.166677 13.133769 11.533020 9.224030 44 H 6.024566 7.104032 9.055579 8.290697 6.096697 45 H 4.825732 5.525563 7.338755 6.660922 4.586986 46 H 5.803481 6.868652 8.445215 6.372350 4.036981 47 H 5.371166 6.958307 8.858501 7.543640 5.157182 48 H 6.700470 8.105881 9.917541 8.081716 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696649312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000022 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2755 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000525 0.000000087 2 9 0.000000281 0.000001002 0.000000592 3 9 -0.000000235 0.000000570 -0.000000004 4 8 -0.000000146 0.000000043 -0.000000079 5 7 0.000000680 0.000000092 0.000000375 6 7 0.000000601 -0.000000587 0.000000270 7 7 0.000000646 -0.000000262 0.000000470 8 7 -0.000000274 0.000000012 -0.000000081 9 7 -0.000000440 -0.000001947 -0.000001043 10 6 0.000000708 -0.000000730 0.000000548 11 6 0.000000677 -0.000000066 0.000000556 12 6 0.000000370 0.000000133 0.000000424 13 6 0.000000086 0.000000325 0.000000129 14 6 -0.000000136 0.000000593 0.000000097 15 6 -0.000000431 0.000000706 -0.000000142 16 6 0.000000019 0.000000311 0.000000012 17 6 -0.000000008 0.000000063 -0.000000031 18 6 -0.000000107 -0.000000196 -0.000000218 19 6 -0.000000365 -0.000001683 -0.000000882 20 6 -0.000000235 -0.000000538 -0.000000326 21 6 -0.000000101 -0.000000736 -0.000000401 22 6 -0.000000179 -0.000001089 -0.000000540 23 6 -0.000000393 -0.000001232 -0.000000742 24 6 -0.000000439 -0.000001079 -0.000000785 25 6 -0.000000345 -0.000000757 -0.000000523 26 6 0.000000050 0.000000567 0.000000239 27 6 -0.000000119 0.000000473 0.000000086 28 6 -0.000000073 0.000000640 0.000000193 29 6 0.000000001 0.000001013 0.000000350 30 6 0.000000151 0.000001113 0.000000494 31 6 0.000000217 0.000000864 0.000000478 32 1 0.000000819 -0.000000899 0.000000354 33 1 0.000000779 0.000000227 0.000000764 34 1 -0.000000123 -0.000000093 -0.000000156 35 1 -0.000000016 0.000000780 0.000000281 36 1 -0.000000042 0.000000016 -0.000000007 37 1 -0.000000006 -0.000000604 -0.000000223 38 1 -0.000000104 -0.000001255 -0.000000535 39 1 -0.000000545 -0.000001216 -0.000000863 40 1 -0.000000445 -0.000000566 -0.000000558 41 1 -0.000000194 0.000000210 -0.000000109 42 1 0.000000017 0.000001158 0.000000410 43 1 0.000000257 0.000001353 0.000000690 44 1 0.000000516 0.000000383 0.000000545 45 1 0.000000393 0.000000015 0.000000349 46 1 -0.000000597 0.000000516 -0.000000317 47 1 -0.000000586 0.000000899 -0.000000171 48 1 -0.000000471 0.000000936 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000034 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -2.18D-11 DEPred=-1.20D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.28890488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.050241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693652 12.620111 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212896 11.971177 10 6 0 3.042571 11.805259 5.581955 11 6 0 1.470600 12.207287 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360991 10.059325 22 6 0 0.815513 5.787431 10.908887 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268785 5.360767 9.012036 25 6 0 1.328239 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859993 6.084376 33 1 0 0.817721 12.603257 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029154 6.767852 10.479560 38 1 0 0.623843 5.735036 11.975152 39 1 0 3.197259 4.970151 8.609483 40 1 0 1.519172 5.987833 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259482 6.516002 3.635500 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180974 6.188509 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005814 10.160650 10 C 7.209982 5.840105 6.162419 4.059592 2.080916 11 C 6.591067 4.015299 5.244017 3.806218 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971785 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825976 6.070212 7.045348 22 C 6.069393 9.946151 11.621577 6.956289 7.953958 23 C 6.759370 10.210737 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130613 25 C 4.977808 7.982475 8.958217 4.462505 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915243 6.805617 4.783537 3.123007 33 H 6.773477 3.408119 5.051760 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733924 11.357549 6.574300 7.300213 38 H 6.766169 10.809396 12.671103 7.978622 8.805101 39 H 7.118208 9.740348 9.732087 5.787316 7.455043 40 H 4.921866 7.361162 7.946780 3.611253 5.605559 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939622 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174323 11.262359 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949285 0.000000 11 C 2.201495 1.321381 5.661948 11.333843 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169295 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363634 1.377528 6.858528 6.544700 19 C 8.241500 10.387376 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544119 8.796186 3.730669 4.829841 7.723917 22 C 7.267409 9.518129 4.875009 3.508292 8.339679 23 C 7.187718 9.398182 5.085758 2.591224 8.166579 24 C 6.361125 8.529405 4.248289 3.509031 7.341367 25 C 5.528355 7.723654 2.867697 4.831147 6.642155 26 C 4.020010 4.364045 4.422004 11.336534 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047315 6.527625 12.816208 5.617893 29 C 6.168884 5.503006 7.202513 13.906877 6.291054 30 C 5.910135 5.410791 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653354 1.081882 33 H 3.230263 2.148814 6.155134 12.277571 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924532 3.349372 7.712744 8.196459 37 H 6.915998 9.122385 4.071967 5.633674 8.120403 38 H 8.100633 10.332409 5.833653 3.490685 9.141708 39 H 6.617842 8.672986 4.888210 3.492413 7.477202 40 H 5.113224 7.202375 2.520609 5.645557 6.203513 41 H 4.183807 4.542654 4.921153 10.694484 4.576745 42 H 7.116265 6.228512 8.275874 14.908419 7.115906 43 H 6.706916 6.081055 7.445289 14.692670 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913838 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377936 6.405252 6.523186 6.142308 6.763314 22 C 9.257150 7.483795 7.588845 7.339877 7.878810 23 C 9.254699 7.671061 7.620575 7.537462 7.927699 24 C 8.365519 6.824796 6.588382 6.593490 6.867877 25 C 7.388056 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740514 5.871098 4.948550 5.668965 37 H 8.623960 6.561571 6.817045 6.309176 7.040492 38 H 10.096976 8.346837 8.551724 8.271205 8.857163 39 H 8.612381 7.280034 6.928656 7.069275 7.210596 40 H 6.834648 5.136198 4.614391 4.607192 4.787163 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057148 8.899300 7.152644 33 H 5.721520 7.617183 7.213852 11.286198 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377431 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913552 6.703412 27 C 8.694169 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467211 8.407680 29 C 10.839553 11.846169 11.700409 10.510427 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135877 7.874104 32 H 7.935222 8.383763 8.106414 7.335209 6.827116 33 H 9.098227 10.062451 10.118094 9.212585 8.155002 34 H 5.102211 5.996362 5.841029 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400754 42 H 11.916869 12.912447 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313456 11.264019 10.001450 44 H 7.089043 8.246153 8.555590 7.777357 6.541477 45 H 5.419130 6.517997 6.812556 6.091507 4.901711 46 H 6.433541 7.420461 7.299719 6.144561 4.914759 47 H 6.774008 7.930232 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185098 7.198468 33 H 3.146066 3.667073 4.075654 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011057 12.843930 12.381467 39 H 8.135202 8.166979 9.449460 10.585169 10.568411 40 H 5.882158 6.108470 7.447405 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850471 8.748190 8.540545 5.215073 5.204980 37 H 9.141720 8.398297 9.278384 5.632250 6.814790 38 H 11.035854 9.143799 10.905526 7.020989 8.938991 39 H 9.430107 7.381674 9.485166 5.010806 8.078687 40 H 7.114327 6.455596 7.563582 2.741057 5.624205 41 H 3.368866 5.263972 4.229932 3.170420 4.520192 42 H 3.389600 7.965403 4.834779 6.929700 6.060201 43 H 2.135722 7.988058 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318152 5.417773 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722762 11.166653 13.133752 11.533041 9.224052 44 H 6.024550 7.103984 9.055546 8.290727 6.096733 45 H 4.825723 5.525515 7.338722 6.660954 4.587028 46 H 5.803485 6.868659 8.445219 6.372334 4.036960 47 H 5.371174 6.958326 8.858515 7.543619 5.157155 48 H 6.700474 8.105884 9.917544 8.081705 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694097725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2249 200. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000000465 0.000000206 2 9 0.000000321 0.000000993 0.000000600 3 9 -0.000000228 0.000000559 0.000000001 4 8 -0.000000061 0.000000003 -0.000000061 5 7 0.000000515 -0.000000287 0.000000544 6 7 0.000000444 -0.000000326 0.000000269 7 7 0.000001035 -0.000000351 0.000000605 8 7 -0.000000104 -0.000000040 -0.000000153 9 7 -0.000000510 -0.000001913 -0.000001112 10 6 0.000000717 -0.000000588 0.000000340 11 6 0.000000670 -0.000000076 0.000000649 12 6 0.000000456 0.000000213 0.000000354 13 6 0.000000025 0.000000334 0.000000176 14 6 -0.000000109 0.000000533 0.000000073 15 6 -0.000000480 0.000000772 -0.000000122 16 6 -0.000000211 0.000000336 0.000000059 17 6 -0.000000096 0.000000066 -0.000000034 18 6 -0.000000161 -0.000000122 -0.000000220 19 6 -0.000000149 -0.000001775 -0.000000677 20 6 -0.000000201 -0.000000551 -0.000000412 21 6 -0.000000146 -0.000000754 -0.000000385 22 6 -0.000000367 -0.000001052 -0.000000483 23 6 -0.000000372 -0.000001254 -0.000000797 24 6 -0.000000384 -0.000001048 -0.000000865 25 6 -0.000000431 -0.000000647 -0.000000577 26 6 0.000000031 0.000000543 0.000000216 27 6 -0.000000083 0.000000439 0.000000078 28 6 -0.000000123 0.000000701 0.000000099 29 6 0.000000045 0.000000980 0.000000374 30 6 0.000000155 0.000001096 0.000000550 31 6 0.000000114 0.000000905 0.000000413 32 1 0.000000753 -0.000000913 0.000000324 33 1 0.000000719 0.000000288 0.000000661 34 1 -0.000000130 -0.000000107 -0.000000133 35 1 0.000000011 0.000000815 0.000000271 36 1 -0.000000072 0.000000033 -0.000000067 37 1 0.000000003 -0.000000671 -0.000000215 38 1 -0.000000116 -0.000001296 -0.000000507 39 1 -0.000000491 -0.000001194 -0.000000863 40 1 -0.000000398 -0.000000550 -0.000000533 41 1 -0.000000199 0.000000201 -0.000000081 42 1 0.000000014 0.000001158 0.000000417 43 1 0.000000266 0.000001352 0.000000685 44 1 0.000000502 0.000000398 0.000000596 45 1 0.000000398 -0.000000011 0.000000306 46 1 -0.000000564 0.000000514 -0.000000305 47 1 -0.000000568 0.000000900 -0.000000176 48 1 -0.000000469 0.000000928 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000570 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 0.000000051 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.96D-11 DEPred=-1.05D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.38143103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00001 0.00001 -3.10827 D13 0.04396 0.00000 0.00000 0.00001 0.00001 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57521 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53883 D18 -0.60675 -0.00000 0.00000 -0.00003 -0.00003 -0.60678 D19 -2.64700 -0.00000 0.00000 -0.00003 -0.00003 -2.64703 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 0.00000 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0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.527254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976217 6.694767 2 9 0 -1.996083 10.814600 2.800343 3 9 0 2.385667 9.362116 -0.037221 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112121 11.203151 5.091037 6 7 0 2.121022 10.930787 5.943354 7 7 0 2.693692 12.620070 4.554209 8 7 0 -0.489480 7.380940 6.490353 9 7 0 3.765186 4.212917 11.971176 10 6 0 3.042585 11.805236 5.581971 11 6 0 1.470638 12.207258 4.271768 12 6 0 -0.110443 10.433808 5.115694 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352723 8.342382 4.378590 15 6 0 -1.365418 7.118368 3.455846 16 6 0 -1.475690 7.893892 5.808075 17 6 0 -2.183920 7.277332 8.050173 18 6 0 -0.864561 7.032010 7.769082 19 6 0 2.980344 4.693062 11.260706 20 6 0 0.123023 6.437693 8.679483 21 6 0 -0.115304 6.360933 10.059318 22 6 0 0.815488 5.787377 10.908879 23 6 0 2.015232 5.282808 10.387686 24 6 0 2.268817 5.360839 9.012044 25 6 0 1.328267 5.933753 8.171158 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184627 9.290381 1.977402 28 6 0 1.298762 9.721222 0.664965 29 6 0 0.334479 10.506829 0.054043 30 6 0 -0.784010 10.869552 0.796803 31 6 0 -0.896216 10.438669 2.108269 32 1 0 3.999159 11.859966 6.084405 33 1 0 0.817776 12.603222 3.506326 34 1 0 0.899801 7.981510 5.328989 35 1 0 -2.211593 8.976519 4.141976 36 1 0 -2.733931 7.069894 8.956928 37 1 0 -1.029207 6.767740 10.479549 38 1 0 0.623795 5.734934 11.975138 39 1 0 3.197315 4.970274 8.609496 40 1 0 1.519223 5.987944 7.105249 41 1 0 1.957968 8.676784 2.422368 42 1 0 0.457833 10.824853 -0.975042 43 1 0 -1.571153 11.482241 0.371396 44 1 0 -0.941230 11.084645 4.838251 45 1 0 -0.252088 10.109419 6.148104 46 1 0 -0.484100 6.498940 3.637845 47 1 0 -2.259498 6.516014 3.635509 48 1 0 -1.365090 7.426626 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880617 5.595566 2.843471 0.000000 6 N 5.929240 5.180982 6.188542 3.081980 1.348521 7 N 7.626379 5.322571 5.638296 4.493399 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374072 9 N 9.342943 12.683793 13.138451 9.005810 10.160631 10 C 7.209984 5.840119 6.162442 4.059584 2.080916 11 C 6.591087 4.015314 5.243997 3.806192 1.344607 12 C 4.083925 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973996 5.918820 18 C 2.540692 6.346393 8.771074 4.069494 5.336441 19 C 8.183349 11.567878 12.239153 7.971782 9.161677 20 C 3.979761 7.629693 9.468513 4.746036 6.046887 21 C 4.695407 8.721537 10.825990 6.070231 7.045386 22 C 6.069392 9.946169 11.621589 6.956304 7.953985 23 C 6.759371 10.210737 11.200744 6.758589 7.995033 24 C 6.292599 9.301511 9.895103 5.600511 7.130557 25 C 4.977811 7.982457 8.958194 4.462478 6.107406 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032856 4.671302 29 C 7.834921 3.615025 2.350759 4.945469 5.144016 30 C 6.921819 2.342287 3.607605 4.795735 4.706064 31 C 5.601529 1.352774 4.066060 3.684373 3.676242 32 H 7.996722 6.915257 6.805653 4.783534 3.123007 33 H 6.773506 3.408135 5.051711 4.296208 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237386 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243672 10.599965 6.037770 6.842589 37 H 4.419283 8.733964 11.357579 6.574335 7.300288 38 H 6.766166 10.809424 12.671125 7.978646 8.805152 39 H 7.118212 9.740318 9.732048 5.787276 7.454954 40 H 4.921872 7.361128 7.946737 3.611197 5.605458 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112980 43 H 7.363317 2.554622 4.507585 5.765148 5.436255 44 H 4.147565 2.310565 6.148624 3.359227 2.072244 45 H 3.493733 3.840092 6.765682 2.719872 2.043209 46 H 4.204656 4.648916 5.471695 2.621516 5.175836 47 H 3.462394 4.386881 6.570144 3.939623 5.954463 48 H 4.608770 3.468553 4.877587 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428820 0.000000 9 N 9.174294 11.262314 7.627448 0.000000 10 C 1.320809 1.357195 5.733675 9.949240 0.000000 11 C 2.201494 1.321381 5.661937 11.333813 2.085490 12 C 2.431346 3.599747 3.369475 10.035816 3.469843 13 C 3.294100 4.408512 2.965740 10.002560 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169298 10.357392 6.776255 16 C 4.709286 6.425939 1.304314 8.888203 5.980346 17 C 6.026521 8.034782 2.305407 7.756079 7.342363 18 C 5.239032 7.363626 1.377528 6.858530 6.544687 19 C 8.241474 10.387336 6.482332 1.162447 9.101370 20 C 5.627282 7.864351 2.461130 5.389825 6.850470 21 C 6.544149 8.796220 3.730674 4.829842 7.723945 22 C 7.267429 9.518151 4.875013 3.508292 8.339696 23 C 7.187694 9.398148 5.085759 2.591224 8.166542 24 C 6.361055 8.529317 4.248286 3.509032 7.341278 25 C 5.528284 7.723571 2.867692 4.831147 6.642069 26 C 4.020029 4.364044 4.422004 11.336531 4.649153 27 C 4.392784 4.472588 5.178352 11.502845 4.771731 28 C 5.477276 5.047313 6.527624 12.816203 5.617916 29 C 6.168911 5.503014 7.202512 13.906873 6.291079 30 C 5.910156 5.410806 6.683837 13.779425 6.198077 31 C 4.904466 4.860923 5.358900 12.560477 5.426625 32 H 2.100158 2.150233 6.354081 9.653298 1.081882 33 H 3.230262 2.148814 6.155125 12.277545 3.145609 34 H 3.250702 5.033346 1.907762 8.156676 4.390490 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896281 8.924544 3.349373 7.712751 8.196458 37 H 6.916066 9.122467 4.071977 5.633673 8.120475 38 H 8.100679 10.332462 5.833659 3.490685 9.141755 39 H 6.617736 8.672853 4.888203 3.492414 7.477068 40 H 5.113106 7.202241 2.520599 5.645557 6.203377 41 H 4.183833 4.542636 4.921150 10.694478 4.576756 42 H 7.116293 6.228522 8.275873 14.908414 7.115934 43 H 6.706935 6.081076 7.445289 14.692667 6.967137 44 H 3.259189 3.956118 4.080558 10.965838 4.116206 45 H 2.519567 4.185868 2.760089 9.209527 3.748489 46 H 5.634119 6.957465 2.985759 9.629472 6.661374 47 H 6.633651 7.914392 3.468602 10.539659 7.738001 48 H 6.077379 6.932101 4.175960 11.318655 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965547 2.519062 1.503228 2.479230 17 C 7.206685 4.782658 4.811812 3.912256 4.669375 18 C 6.668399 4.379656 4.264192 3.667535 4.343077 19 C 10.372445 8.959369 8.919459 8.913840 9.256544 20 C 7.384572 5.359481 5.276394 4.929843 5.474044 21 C 8.377975 6.405291 6.523207 6.142314 6.763308 22 C 9.257178 7.483827 7.588862 7.339882 7.878807 23 C 9.254677 7.671062 7.620574 7.537464 7.927704 24 C 8.365450 6.824766 6.588361 6.593485 6.867890 25 C 7.387988 5.626387 5.333130 5.231900 5.558185 26 C 3.299393 2.514436 1.523585 2.534722 2.994944 27 C 3.722109 3.582389 2.532631 3.619745 3.661444 28 C 4.383942 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081693 4.350804 5.121834 5.093484 30 C 4.352961 4.392765 3.848346 4.420318 4.634644 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393236 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125369 5.740529 5.871103 4.948549 5.668957 37 H 8.624043 6.561640 6.817084 6.309189 7.040481 38 H 10.097031 8.346885 8.551751 8.271213 8.857155 39 H 8.612272 7.279980 6.928622 7.069267 7.210614 40 H 6.834533 5.136131 4.614345 4.607181 4.787186 41 H 4.015223 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129675 5.434664 6.172693 6.057644 43 H 4.999105 5.073584 4.697649 5.095491 5.347855 44 H 2.719976 1.091225 2.188402 2.810805 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066939 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227379 0.000000 21 C 4.719500 3.025826 2.501382 3.715934 1.402369 22 C 5.975375 4.403251 3.772268 2.451104 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942167 3.762422 2.451261 2.423766 25 C 4.157942 3.762353 2.485222 3.716717 1.401771 26 C 3.860734 6.240694 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214327 7.959013 12.720560 9.088494 31 C 4.527720 6.852625 6.606900 11.480716 7.760639 32 H 6.766098 7.943252 7.057129 8.899247 7.152615 33 H 5.721523 7.617207 7.213858 11.286175 8.078242 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603761 2.939191 37 H 4.825995 2.737684 2.728292 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407270 40 H 3.779524 4.033444 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916733 10.609860 43 H 6.514818 8.776125 8.661962 13.615659 9.866205 44 H 3.377442 5.133845 5.001950 9.873146 6.122244 45 H 2.553700 3.920531 3.531734 8.119375 4.475507 46 H 2.763882 4.792069 4.182825 8.565721 5.078431 47 H 2.689414 4.480467 4.393009 9.429885 5.578908 48 H 3.434330 5.703750 5.399355 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414856 2.789174 2.410114 1.385624 0.000000 26 C 8.030453 9.070790 9.022838 7.913531 6.703390 27 C 8.694186 9.600968 9.353258 8.130373 7.046289 28 C 10.076953 10.983918 10.711869 9.467189 8.407658 29 C 10.839570 11.846183 11.700406 10.510407 9.369535 30 C 10.323226 11.429828 11.446943 10.351611 9.121673 31 C 8.969779 10.100257 10.178811 9.135858 7.874085 32 H 7.935244 8.383773 8.106368 7.335107 6.827020 33 H 9.098270 10.062482 10.118077 9.212522 8.154942 34 H 5.102228 5.996375 5.841027 4.723030 3.529138 35 H 6.800784 8.069995 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286908 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142666 1.084233 41 H 8.245279 9.037412 8.658444 7.383491 6.400728 42 H 11.916886 12.912462 12.737792 11.527228 10.408337 43 H 11.054552 12.213357 12.313456 11.264001 10.001432 44 H 7.089087 8.246190 8.555596 7.777333 6.541451 45 H 5.419175 6.518033 6.812560 6.091480 4.901679 46 H 6.433535 7.420458 7.299726 6.144578 4.914777 47 H 6.773990 7.930219 8.086162 7.123707 5.812331 48 H 7.826130 8.928374 8.927835 7.816203 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619014 5.602841 6.421580 7.185131 7.198496 33 H 3.146040 3.667030 4.075611 4.067763 3.593444 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335697 9.140639 10.510402 11.159372 10.518581 38 H 10.050199 10.625934 12.011081 12.843955 12.381494 39 H 8.135167 8.166940 9.449422 10.585133 10.568377 40 H 5.882115 6.108425 7.447363 8.458335 8.302497 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984972 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651556 4.732833 5.438463 5.221466 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464862 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021861 4.968808 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850476 8.748181 8.540573 5.215074 5.204980 37 H 9.141758 8.398364 9.278472 5.632280 6.814805 38 H 11.035881 9.143842 10.905585 7.021010 8.939001 39 H 9.430074 7.381524 9.485064 5.010772 8.078677 40 H 7.114289 6.455451 7.563476 2.741001 5.624193 41 H 3.368866 5.263993 4.229884 3.170420 4.520191 42 H 3.389600 7.965440 4.834751 6.929700 6.060202 43 H 2.135722 7.988086 4.097727 6.552744 4.572317 44 H 2.805729 5.153782 2.678470 3.641383 2.557893 45 H 4.104092 4.597996 3.787169 2.554564 3.024512 46 H 4.246281 7.404449 6.242951 2.640674 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512546 48 H 3.062967 7.870797 5.724466 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305592 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763260 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802603 10.084142 7.318111 5.417724 42 H 11.087429 12.242512 13.915530 11.560459 9.476990 43 H 9.722768 11.166691 13.133780 11.533009 9.224017 44 H 6.024575 7.104059 9.055599 8.290681 6.096677 45 H 4.825738 5.525591 7.338776 6.660905 4.586963 46 H 5.803479 6.868647 8.445211 6.372359 4.036993 47 H 5.371161 6.958295 8.858492 7.543651 5.157197 48 H 6.700467 8.105878 9.917539 8.081721 5.697202 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082345 1.772483 0.000000 46 H 3.490570 6.393706 6.056786 4.762209 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822384 48 H 3.550468 5.129565 4.542698 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697025679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000035 -0.000009 0.000015 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2745 2728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 0.000000525 0.000000067 2 9 0.000000258 0.000001011 0.000000598 3 9 -0.000000240 0.000000576 -0.000000002 4 8 -0.000000144 0.000000030 -0.000000097 5 7 0.000000560 0.000000121 0.000000290 6 7 0.000000743 -0.000000659 0.000000344 7 7 0.000000563 -0.000000346 0.000000551 8 7 -0.000000314 0.000000043 -0.000000145 9 7 -0.000000425 -0.000001948 -0.000001029 10 6 0.000000738 -0.000000638 0.000000487 11 6 0.000000811 0.000000034 0.000000533 12 6 0.000000290 0.000000073 0.000000441 13 6 0.000000083 0.000000308 0.000000119 14 6 -0.000000148 0.000000634 0.000000123 15 6 -0.000000414 0.000000690 -0.000000138 16 6 0.000000116 0.000000301 -0.000000046 17 6 -0.000000051 0.000000068 -0.000000022 18 6 -0.000000124 -0.000000215 -0.000000151 19 6 -0.000000507 -0.000001615 -0.000001012 20 6 -0.000000223 -0.000000553 -0.000000270 21 6 -0.000000096 -0.000000736 -0.000000414 22 6 -0.000000043 -0.000001147 -0.000000579 23 6 -0.000000391 -0.000001231 -0.000000708 24 6 -0.000000449 -0.000001098 -0.000000672 25 6 -0.000000317 -0.000000782 -0.000000502 26 6 0.000000047 0.000000587 0.000000250 27 6 -0.000000115 0.000000482 0.000000069 28 6 -0.000000070 0.000000627 0.000000225 29 6 -0.000000008 0.000001021 0.000000351 30 6 0.000000168 0.000001112 0.000000458 31 6 0.000000242 0.000000850 0.000000497 32 1 0.000000782 -0.000000909 0.000000340 33 1 0.000000760 0.000000208 0.000000771 34 1 -0.000000117 -0.000000089 -0.000000155 35 1 -0.000000023 0.000000771 0.000000283 36 1 -0.000000017 0.000000014 -0.000000001 37 1 -0.000000004 -0.000000580 -0.000000222 38 1 -0.000000098 -0.000001239 -0.000000547 39 1 -0.000000564 -0.000001222 -0.000000860 40 1 -0.000000460 -0.000000569 -0.000000582 41 1 -0.000000186 0.000000210 -0.000000115 42 1 0.000000018 0.000001156 0.000000413 43 1 0.000000253 0.000001353 0.000000696 44 1 0.000000519 0.000000391 0.000000517 45 1 0.000000391 0.000000020 0.000000384 46 1 -0.000000603 0.000000513 -0.000000320 47 1 -0.000000590 0.000000903 -0.000000167 48 1 -0.000000471 0.000000943 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000571 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 0.000000054 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 5.73D-11 DEPred=-2.53D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.35893136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Quartic linear search produced a step of -0.87197. Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 -0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 -0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 -0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 -0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 0.00000 -0.00000 2.46480 R14 2.60315 0.00000 -0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 -0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 -0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 0.00000 2.95536 R22 2.87916 -0.00000 -0.00000 0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 -0.00000 0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 -0.00000 0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 0.00000 2.06533 R28 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 -0.00000 0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 0.00000 2.05042 R37 2.64941 -0.00000 -0.00000 0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 0.00000 2.63635 R44 2.63807 -0.00000 -0.00000 0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 A1 1.56485 -0.00000 -0.00000 0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 -0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 -0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 0.00000 2.12156 A11 2.15149 0.00000 -0.00000 0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 -0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 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 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.708400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976203 6.694759 2 9 0 -1.996080 10.814597 2.800346 3 9 0 2.385678 9.362130 -0.037214 4 8 0 1.081144 8.426674 4.478197 5 7 0 1.112114 11.203154 5.091037 6 7 0 2.121032 10.930784 5.943331 7 7 0 2.693660 12.620104 4.554213 8 7 0 -0.489478 7.380934 6.490351 9 7 0 3.765178 4.212912 11.971180 10 6 0 3.042579 11.805251 5.581952 11 6 0 1.470606 12.207284 4.271784 12 6 0 -0.110443 10.433800 5.115699 13 6 0 -0.055377 9.193666 4.183587 14 6 0 -1.352719 8.342375 4.378586 15 6 0 -1.365408 7.118362 3.455841 16 6 0 -1.475689 7.893883 5.808071 17 6 0 -2.183921 7.277320 8.050167 18 6 0 -0.864560 7.032003 7.769078 19 6 0 2.980337 4.693056 11.260710 20 6 0 0.123023 6.437688 8.679481 21 6 0 -0.115281 6.360985 10.059324 22 6 0 0.815509 5.787428 10.908887 23 6 0 2.015228 5.282804 10.387688 24 6 0 2.268790 5.360781 9.012038 25 6 0 1.328242 5.933695 8.171150 26 6 0 0.068230 9.646936 2.734249 27 6 0 1.184635 9.290386 1.977406 28 6 0 1.298771 9.721231 0.664971 29 6 0 0.334488 10.506838 0.054049 30 6 0 -0.784003 10.869557 0.796809 31 6 0 -0.896211 10.438670 2.108273 32 1 0 3.999161 11.859982 6.084371 33 1 0 0.817727 12.603256 3.506361 34 1 0 0.899805 7.981504 5.328988 35 1 0 -2.211590 8.976510 4.141971 36 1 0 -2.733932 7.069876 8.956920 37 1 0 -1.029162 6.767839 10.479557 38 1 0 0.623836 5.735029 11.975151 39 1 0 3.197268 4.970173 8.609487 40 1 0 1.519179 5.987846 7.105236 41 1 0 1.957976 8.676790 2.422372 42 1 0 0.457843 10.824865 -0.975035 43 1 0 -1.571147 11.482245 0.371402 44 1 0 -0.941236 11.084632 4.838261 45 1 0 -0.252081 10.109409 6.148109 46 1 0 -0.484091 6.498935 3.637844 47 1 0 -2.259489 6.516008 3.635498 48 1 0 -1.365074 7.426622 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440894 3.880607 5.595560 2.843479 0.000000 6 N 5.929257 5.180972 6.188509 3.081972 1.348521 7 N 7.626382 5.322553 5.638302 4.493421 2.190254 8 N 2.553723 5.260801 7.402754 2.758476 4.374077 9 N 9.342941 12.683791 13.138455 9.005811 10.160640 10 C 7.209998 5.840104 6.162418 4.059591 2.080916 11 C 6.591082 4.015298 5.244018 3.806217 1.344607 12 C 4.083925 3.010232 5.825085 2.419678 1.444700 13 C 4.031225 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842791 15 C 3.712592 3.806518 5.595228 2.956774 5.049506 16 C 1.734743 4.224664 7.157741 2.930841 4.261706 17 C 1.713113 6.333107 9.520158 4.973997 5.918824 18 C 2.540691 6.346389 8.771074 4.069493 5.336445 19 C 8.183347 11.567876 12.239157 7.971782 9.161686 20 C 3.979761 7.629690 9.468514 4.746035 6.046892 21 C 4.695408 8.721515 10.825976 6.070213 7.045351 22 C 6.069392 9.946150 11.621577 6.956289 7.953958 23 C 6.759370 10.210734 11.200747 6.758589 7.995041 24 C 6.292596 9.301524 9.895122 5.600529 7.130602 25 C 4.977808 7.982472 8.958213 4.462500 6.107455 26 C 5.260608 2.372589 3.623905 2.357199 3.010973 27 C 6.418349 3.621794 2.346560 2.647766 3.654947 28 C 7.588038 4.075698 1.342902 4.032856 4.671294 29 C 7.834920 3.615025 2.350759 4.945468 5.144006 30 C 6.921818 2.342287 3.607605 4.795735 4.706054 31 C 5.601528 1.352775 4.066060 3.684372 3.676233 32 H 7.996741 6.915241 6.805615 4.783535 3.123007 33 H 6.773492 3.408118 5.051761 4.296241 2.134982 34 H 4.098493 4.775626 5.736731 0.977193 3.237395 35 H 2.843256 2.285818 6.224882 3.355214 4.111651 36 H 2.447842 7.243671 10.599966 6.037770 6.842596 37 H 4.419285 8.733926 11.357550 6.574302 7.300221 38 H 6.766168 10.809396 12.671104 7.978622 8.805103 39 H 7.118208 9.740343 9.732081 5.787309 7.455026 40 H 4.921866 7.361158 7.946774 3.611246 5.605546 41 H 6.555468 4.510836 2.588858 2.248957 3.770911 42 H 8.868627 4.502815 2.595313 5.989788 6.112970 43 H 7.363315 2.554621 4.507585 5.765148 5.436243 44 H 4.147556 2.310565 6.148628 3.359228 2.072243 45 H 3.493739 3.840096 6.765680 2.719870 2.043210 46 H 4.204654 4.648920 5.471701 2.621514 5.175840 47 H 3.462396 4.386882 6.570144 3.939622 5.954464 48 H 4.608771 3.468557 4.877585 3.357377 5.253585 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428834 0.000000 9 N 9.174311 11.262346 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949272 0.000000 11 C 2.201494 1.321381 5.661945 11.333832 2.085490 12 C 2.431347 3.599747 3.369470 10.035811 3.469843 13 C 3.294092 4.408520 2.965738 10.002558 4.286389 14 C 4.606000 5.890924 2.475703 10.044542 5.723481 15 C 5.733885 6.924711 3.169298 10.357392 6.776255 16 C 4.709296 6.425947 1.304314 8.888203 5.980357 17 C 6.026540 8.034789 2.305407 7.756076 7.342381 18 C 5.239047 7.363638 1.377528 6.858529 6.544704 19 C 8.241490 10.387366 6.482332 1.162447 9.101400 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544123 8.796190 3.730669 4.829842 7.723921 22 C 7.267410 9.518130 4.875009 3.508292 8.339680 23 C 7.187710 9.398174 5.085758 2.591224 8.166570 24 C 6.361111 8.529390 4.248290 3.509031 7.341351 25 C 5.528345 7.723643 2.867698 4.831147 6.642143 26 C 4.020009 4.364044 4.422002 11.336531 4.649138 27 C 4.392757 4.472595 5.178353 11.502847 4.771714 28 C 5.477246 5.047314 6.527624 12.816205 5.617891 29 C 6.168883 5.503004 7.202511 13.906874 6.291052 30 C 5.910134 5.410789 6.683836 13.779425 6.198052 31 C 4.904448 4.860911 5.358898 12.560476 5.426606 32 H 2.100158 2.150233 6.354098 9.653339 1.081882 33 H 3.230262 2.148814 6.155131 12.277562 3.145609 34 H 3.250703 5.033369 1.907762 8.156676 4.390502 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896304 8.924552 3.349372 7.712745 8.196479 37 H 6.916009 9.122396 4.071966 5.633675 8.120414 38 H 8.100637 10.332413 5.833653 3.490685 9.141713 39 H 6.617821 8.672965 4.888211 3.492413 7.477178 40 H 5.113208 7.202359 2.520611 5.645557 6.203495 41 H 4.183806 4.542654 4.921151 10.694481 4.576743 42 H 7.116264 6.228510 8.275872 14.908416 7.115904 43 H 6.706915 6.081054 7.445287 14.692666 6.967111 44 H 3.259193 3.956113 4.080548 10.965830 4.116206 45 H 2.519575 4.185867 2.760084 9.209517 3.748493 46 H 5.634113 6.957481 2.985757 9.629469 6.661377 47 H 6.633650 7.914399 3.468605 10.539661 7.738003 48 H 6.077366 6.932104 4.175959 11.318652 6.976898 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882675 3.914359 2.559821 1.532915 0.000000 16 C 5.444838 2.965545 2.519061 1.503228 2.479230 17 C 7.206684 4.782655 4.811812 3.912256 4.669375 18 C 6.668403 4.379650 4.264190 3.667535 4.343077 19 C 10.372463 8.959365 8.919458 8.913839 9.256543 20 C 7.384579 5.359474 5.276392 4.929842 5.474045 21 C 8.377939 6.405253 6.523186 6.142308 6.763315 22 C 9.257150 7.483795 7.588845 7.339877 7.878812 23 C 9.254692 7.671056 7.620572 7.537463 7.927703 24 C 8.365507 6.824788 6.588377 6.593490 6.867883 25 C 7.388047 5.626415 5.333149 5.231905 5.558177 26 C 3.299402 2.514436 1.523585 2.534723 2.994946 27 C 3.722128 3.582388 2.532631 3.619745 3.661445 28 C 4.383957 4.722565 3.806927 4.766820 4.654217 29 C 4.687383 5.081692 4.350804 5.121834 5.093486 30 C 4.352956 4.392765 3.848346 4.420318 4.634647 31 C 3.662048 3.108387 2.562023 3.123647 3.613936 32 H 3.130444 4.456586 5.211669 6.627659 7.626974 33 H 1.081165 2.856223 3.584166 4.860732 5.903617 34 H 4.393257 2.660799 1.921889 2.471307 3.063477 35 H 4.900338 2.736177 2.167519 1.093514 2.153953 36 H 8.125368 5.740528 5.871103 4.948550 5.668958 37 H 8.623969 6.561576 6.817047 6.309175 7.040491 38 H 10.096978 8.346838 8.551724 8.271205 8.857164 39 H 8.612364 7.280023 6.928650 7.069275 7.210603 40 H 6.834634 5.136189 4.614385 4.607193 4.787170 41 H 4.015251 3.823539 2.724450 3.859962 3.813350 42 H 5.519590 6.129676 5.434664 6.172693 6.057645 43 H 4.999092 5.073584 4.697649 5.095490 5.347857 44 H 2.719968 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732220 4.175425 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862717 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402369 22 C 5.975371 4.403253 3.772267 2.451104 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798601 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240694 5.749563 10.282112 6.756335 27 C 4.868423 7.230356 6.545454 10.513787 7.360891 28 C 6.122769 8.523085 7.898119 11.848202 8.740504 29 C 6.573662 8.983879 8.545985 12.899217 9.539433 30 C 5.869056 8.214326 7.959011 12.720560 9.088492 31 C 4.527719 6.852623 6.606898 11.480714 7.760636 32 H 6.766111 7.943277 7.057152 8.899287 7.152643 33 H 5.721523 7.617196 7.213856 11.286190 8.078244 34 H 2.424906 4.172536 3.157305 7.094210 3.769955 35 H 2.118849 4.261692 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825986 2.737695 2.728291 4.581595 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406756 39 H 6.183247 5.881579 4.632050 2.674478 3.407269 40 H 3.779530 4.033434 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748414 6.894349 42 H 7.638044 10.050784 9.622581 13.916734 10.609859 43 H 6.514816 8.776123 8.661959 13.615657 9.866203 44 H 3.377433 5.133833 5.001937 9.873137 6.122231 45 H 2.553703 3.920531 3.531728 8.119365 4.475498 46 H 2.763880 4.792067 4.182824 8.565719 5.078430 47 H 2.689416 4.480470 4.393013 9.429888 5.578913 48 H 3.434330 5.703752 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022837 7.913547 6.703408 27 C 8.694169 9.600954 9.353259 8.130390 7.046309 28 C 10.076937 10.983904 10.711871 9.467206 8.407676 29 C 10.839553 11.846169 11.700406 10.510423 9.369552 30 C 10.323207 11.429812 11.446942 10.351626 9.121690 31 C 8.969759 10.100240 10.178809 9.135873 7.874101 32 H 7.935228 8.383764 8.106405 7.335192 6.827103 33 H 9.098229 10.062451 10.118088 9.212574 8.154994 34 H 5.102211 5.996361 5.841027 4.723046 3.529159 35 H 6.800776 8.069989 8.397526 7.540879 6.166313 36 H 2.928337 4.248927 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658446 7.383511 6.400749 42 H 11.916869 12.912447 12.737793 11.527245 10.408354 43 H 11.054532 12.213340 12.313454 11.264016 10.001447 44 H 7.089044 8.246152 8.555585 7.777349 6.541471 45 H 5.419133 6.517996 6.812550 6.091499 4.901704 46 H 6.433542 7.420463 7.299724 6.144568 4.914765 47 H 6.774009 7.930235 8.086165 7.123696 5.812318 48 H 7.826133 8.928377 8.927833 7.816197 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602815 6.421546 7.185096 7.198466 33 H 3.146066 3.667074 4.075655 4.067793 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996675 5.053268 4.100212 36 H 7.294860 8.306591 9.594206 10.024421 9.210169 37 H 8.335662 9.140608 10.510370 11.159339 10.518545 38 H 10.050174 10.625911 12.011058 12.843931 12.381467 39 H 8.135196 8.166972 9.449454 10.585163 10.568406 40 H 5.882153 6.108464 7.447400 8.458370 8.302530 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984977 4.050224 45 H 3.459902 4.486615 5.711447 6.135110 5.431131 46 H 3.321363 3.651562 4.732839 5.438469 5.221472 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187412 3.923980 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021872 4.968833 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850475 8.748211 8.540561 5.215074 5.204982 37 H 9.141721 8.398310 9.278392 5.632251 6.814790 38 H 11.035854 9.143804 10.905529 7.020989 8.938991 39 H 9.430102 7.381647 9.485150 5.010801 8.078687 40 H 7.114323 6.455576 7.563570 2.741050 5.624206 41 H 3.368866 5.263970 4.229933 3.170421 4.520191 42 H 3.389600 7.965401 4.834780 6.929700 6.060200 43 H 2.135722 7.988056 4.097725 6.552745 4.572315 44 H 2.805732 5.153783 2.678456 3.641381 2.557889 45 H 4.104095 4.598002 3.787162 2.554561 3.024521 46 H 4.246286 7.404449 6.242977 2.640672 3.062152 47 H 4.424728 8.586369 6.822062 3.872561 2.512545 48 H 3.062970 7.870785 5.724483 3.738023 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802574 10.084120 7.318145 5.417765 42 H 11.087430 12.242480 13.915506 11.560490 9.477023 43 H 9.722767 11.166654 13.133753 11.533036 9.224048 44 H 6.024565 7.103989 9.055546 8.290717 6.096725 45 H 4.825740 5.525521 7.338723 6.660942 4.587019 46 H 5.803476 6.868657 8.445221 6.372343 4.036968 47 H 5.371164 6.958323 8.858516 7.543631 5.157166 48 H 6.700468 8.105883 9.917545 8.081712 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490575 6.393713 6.056791 4.762206 4.403497 47 H 4.891591 6.870746 5.982612 4.904769 4.822389 48 H 3.550465 5.129566 4.542702 4.412414 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693674955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000041 0.000005 -0.000012 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2472 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3052 2541. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000471 0.000000132 2 9 0.000000291 0.000000989 0.000000595 3 9 -0.000000231 0.000000572 -0.000000001 4 8 -0.000000058 0.000000006 -0.000000078 5 7 0.000000524 -0.000000004 0.000000412 6 7 0.000000621 -0.000000478 0.000000411 7 7 0.000000755 -0.000000410 0.000000621 8 7 -0.000000235 -0.000000043 -0.000000235 9 7 -0.000000428 -0.000001955 -0.000001035 10 6 0.000000729 -0.000000590 0.000000384 11 6 0.000000780 -0.000000020 0.000000501 12 6 0.000000365 0.000000093 0.000000364 13 6 -0.000000004 0.000000317 0.000000111 14 6 -0.000000099 0.000000589 0.000000122 15 6 -0.000000464 0.000000717 -0.000000127 16 6 -0.000000047 0.000000292 -0.000000010 17 6 -0.000000075 0.000000151 0.000000001 18 6 -0.000000161 -0.000000206 -0.000000136 19 6 -0.000000545 -0.000001561 -0.000001032 20 6 -0.000000180 -0.000000542 -0.000000331 21 6 -0.000000146 -0.000000833 -0.000000393 22 6 -0.000000115 -0.000001115 -0.000000577 23 6 -0.000000267 -0.000001311 -0.000000689 24 6 -0.000000441 -0.000001095 -0.000000641 25 6 -0.000000319 -0.000000635 -0.000000509 26 6 0.000000029 0.000000574 0.000000224 27 6 -0.000000096 0.000000453 0.000000074 28 6 -0.000000097 0.000000659 0.000000174 29 6 0.000000018 0.000001004 0.000000361 30 6 0.000000166 0.000001095 0.000000505 31 6 0.000000173 0.000000892 0.000000472 32 1 0.000000760 -0.000000915 0.000000338 33 1 0.000000732 0.000000254 0.000000721 34 1 -0.000000126 -0.000000078 -0.000000155 35 1 0.000000008 0.000000818 0.000000290 36 1 -0.000000041 0.000000052 -0.000000021 37 1 -0.000000011 -0.000000624 -0.000000214 38 1 -0.000000116 -0.000001254 -0.000000541 39 1 -0.000000554 -0.000001204 -0.000000875 40 1 -0.000000433 -0.000000579 -0.000000572 41 1 -0.000000189 0.000000212 -0.000000099 42 1 0.000000016 0.000001158 0.000000415 43 1 0.000000259 0.000001349 0.000000689 44 1 0.000000526 0.000000434 0.000000565 45 1 0.000000390 -0.000000057 0.000000349 46 1 -0.000000587 0.000000520 -0.000000324 47 1 -0.000000574 0.000000901 -0.000000164 48 1 -0.000000476 0.000000935 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000029 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 5.91D-12 DEPred=-2.71D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.28292609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 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0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.419022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976225 6.694768 2 9 0 -1.996084 10.814591 2.800340 3 9 0 2.385679 9.362129 -0.037215 4 8 0 1.081145 8.426679 4.478198 5 7 0 1.112112 11.203156 5.091036 6 7 0 2.121022 10.930792 5.943342 7 7 0 2.693665 12.620099 4.554213 8 7 0 -0.489478 7.380933 6.490351 9 7 0 3.765176 4.212895 11.971173 10 6 0 3.042573 11.805255 5.581963 11 6 0 1.470612 12.207278 4.271777 12 6 0 -0.110446 10.433804 5.115695 13 6 0 -0.055378 9.193668 4.183585 14 6 0 -1.352718 8.342376 4.378587 15 6 0 -1.365408 7.118360 3.455845 16 6 0 -1.475687 7.893888 5.808073 17 6 0 -2.183915 7.277342 8.050176 18 6 0 -0.864558 7.032011 7.769082 19 6 0 2.980336 4.693044 11.260704 20 6 0 0.123025 6.437691 8.679483 21 6 0 -0.115286 6.360968 10.059323 22 6 0 0.815504 5.787407 10.908884 23 6 0 2.015228 5.282797 10.387685 24 6 0 2.268796 5.360792 9.012038 25 6 0 1.328249 5.933711 8.171152 26 6 0 0.068229 9.646935 2.734246 27 6 0 1.184635 9.290386 1.977405 28 6 0 1.298771 9.721229 0.664970 29 6 0 0.334486 10.506832 0.054045 30 6 0 -0.784006 10.869550 0.796803 31 6 0 -0.896213 10.438665 2.108268 32 1 0 3.999151 11.859989 6.084390 33 1 0 0.817741 12.603244 3.506345 34 1 0 0.899805 7.981508 5.328988 35 1 0 -2.211590 8.976509 4.141971 36 1 0 -2.733923 7.069910 8.956933 37 1 0 -1.029173 6.767809 10.479557 38 1 0 0.623825 5.734993 11.975147 39 1 0 3.197279 4.970194 8.609486 40 1 0 1.519191 5.987875 7.105239 41 1 0 1.957977 8.676793 2.422373 42 1 0 0.457841 10.824857 -0.975039 43 1 0 -1.571152 11.482235 0.371394 44 1 0 -0.941238 11.084637 4.838252 45 1 0 -0.252089 10.109415 6.148105 46 1 0 -0.484089 6.498934 3.637848 47 1 0 -2.259487 6.516006 3.635505 48 1 0 -1.365075 7.426618 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880613 5.595562 2.843476 0.000000 6 N 5.929235 5.180978 6.188522 3.081976 1.348521 7 N 7.626366 5.322563 5.638301 4.493414 2.190254 8 N 2.553722 5.260804 7.402755 2.758478 4.374079 9 N 9.342942 12.683796 13.138454 9.005813 10.160649 10 C 7.209977 5.840112 6.162429 4.059590 2.080916 11 C 6.591070 4.015307 5.244009 3.806208 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806516 5.595232 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333103 9.520158 4.973994 5.918811 18 C 2.540691 6.346390 8.771075 4.069493 5.336441 19 C 8.183348 11.567881 12.239156 7.971785 9.161694 20 C 3.979761 7.629692 9.468514 4.746037 6.046892 21 C 4.695408 8.721525 10.825981 6.070220 7.045365 22 C 6.069392 9.946160 11.621582 6.956296 7.953972 23 C 6.759370 10.210739 11.200746 6.758591 7.995047 24 C 6.292597 9.301523 9.895116 5.600526 7.130596 25 C 4.977809 7.982469 8.958208 4.462495 6.107445 26 C 5.260604 2.372589 3.623905 2.357199 3.010976 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671297 29 C 7.834918 3.615025 2.350759 4.945468 5.144010 30 C 6.921814 2.342287 3.607605 4.795735 4.706059 31 C 5.601524 1.352775 4.066060 3.684372 3.676238 32 H 7.996718 6.915250 6.805633 4.783537 3.123007 33 H 6.773484 3.408128 5.051740 4.296229 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237393 35 H 2.843254 2.285817 6.224884 3.355214 4.111651 36 H 2.447841 7.243665 10.599966 6.037767 6.842578 37 H 4.419285 8.733942 11.357561 6.574314 7.300244 38 H 6.766168 10.809409 12.671111 7.978631 8.805124 39 H 7.118209 9.740337 9.732071 5.787301 7.455014 40 H 4.921868 7.361148 7.946763 3.611232 5.605523 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112974 43 H 7.363311 2.554622 4.507585 5.765148 5.436249 44 H 4.147546 2.310566 6.148625 3.359227 2.072243 45 H 3.493720 3.840094 6.765680 2.719872 2.043210 46 H 4.204662 4.648918 5.471703 2.621516 5.175840 47 H 3.462407 4.386880 6.570149 3.939622 5.954463 48 H 4.608777 3.468555 4.877590 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428832 0.000000 9 N 9.174319 11.262349 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949275 0.000000 11 C 2.201495 1.321381 5.661946 11.333838 2.085491 12 C 2.431347 3.599747 3.369476 10.035822 3.469843 13 C 3.294096 4.408518 2.965741 10.002562 4.286391 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733889 6.924710 3.169294 10.357385 6.776257 16 C 4.709289 6.425942 1.304314 8.888202 5.980351 17 C 6.026519 8.034774 2.305407 7.756077 7.342360 18 C 5.239037 7.363630 1.377528 6.858529 6.544694 19 C 8.241496 10.387367 6.482331 1.162447 9.101402 20 C 5.627293 7.864363 2.461130 5.389824 6.850484 21 C 6.544132 8.796201 3.730671 4.829841 7.723929 22 C 7.267420 9.518141 4.875011 3.508292 8.339689 23 C 7.187714 9.398174 5.085758 2.591224 8.166570 24 C 6.361104 8.529376 4.248288 3.509031 7.341338 25 C 5.528331 7.723625 2.867695 4.831147 6.642126 26 C 4.020018 4.364046 4.422004 11.336534 4.649146 27 C 4.392768 4.472594 5.178354 11.502848 4.771722 28 C 5.477258 5.047315 6.527625 12.816206 5.617903 29 C 6.168895 5.503011 7.202513 13.906876 6.291066 30 C 5.910144 5.410799 6.683837 13.779428 6.198065 31 C 4.904457 4.860918 5.358900 12.560480 5.426616 32 H 2.100158 2.150233 6.354096 9.653341 1.081882 33 H 3.230263 2.148814 6.155132 12.277567 3.145610 34 H 3.250705 5.033362 1.907763 8.156678 4.390500 35 H 5.082882 6.124313 3.320606 10.941214 6.138535 36 H 6.896277 8.924531 3.349373 7.712747 8.196452 37 H 6.916025 9.122418 4.071972 5.633674 8.120431 38 H 8.100654 10.332433 5.833656 3.490685 9.141730 39 H 6.617808 8.672941 4.888207 3.492413 7.477157 40 H 5.113183 7.202327 2.520604 5.645557 6.203464 41 H 4.183817 4.542647 4.921152 10.694482 4.576749 42 H 7.116277 6.228518 8.275873 14.908418 7.115919 43 H 6.706925 6.081066 7.445289 14.692670 6.967124 44 H 3.259191 3.956114 4.080557 10.965843 4.116205 45 H 2.519572 4.185867 2.760091 9.209532 3.748491 46 H 5.634117 6.957478 2.985753 9.629462 6.661379 47 H 6.633651 7.914398 3.468599 10.539651 7.738004 48 H 6.077372 6.932106 4.175956 11.318646 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379093 1.552353 0.000000 14 C 4.787491 2.541779 1.563910 0.000000 15 C 5.882673 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782646 4.811808 3.912256 4.669380 18 C 6.668399 4.379651 4.264190 3.667535 4.343077 19 C 10.372467 8.959375 8.919461 8.913839 9.256537 20 C 7.384578 5.359479 5.276394 4.929843 5.474042 21 C 8.377953 6.405269 6.523195 6.142311 6.763311 22 C 9.257165 7.483811 7.588853 7.339879 7.878807 23 C 9.254695 7.671066 7.620576 7.537463 7.927698 24 C 8.365497 6.824788 6.588375 6.593487 6.867879 25 C 7.388033 5.626411 5.333145 5.231902 5.558174 26 C 3.299399 2.514436 1.523585 2.534723 2.994947 27 C 3.722121 3.582388 2.532631 3.619746 3.661448 28 C 4.383951 4.722564 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350803 5.121835 5.093488 30 C 4.352960 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211672 6.627659 7.626977 33 H 1.081165 2.856223 3.584160 4.860731 5.903613 34 H 4.393250 2.660801 1.921889 2.471306 3.063475 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125353 5.740516 5.871099 4.948550 5.668964 37 H 8.623994 6.561600 6.817061 6.309182 7.040488 38 H 10.097001 8.346859 8.551736 8.271208 8.857158 39 H 8.612344 7.280017 6.928644 7.069271 7.210599 40 H 6.834606 5.136174 4.614373 4.607186 4.787169 41 H 4.015239 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057647 43 H 4.999100 5.073584 4.697649 5.095490 5.347857 44 H 2.719970 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732216 4.175422 46 H 6.066952 4.219815 2.782663 2.168291 1.092490 47 H 6.834403 4.707280 3.511177 2.170260 1.092926 48 H 5.862717 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749564 10.282115 6.756337 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983877 8.545986 12.899219 9.539434 30 C 5.869056 8.214324 7.959011 12.720563 9.088494 31 C 4.527719 6.852621 6.606898 11.480718 7.760638 32 H 6.766103 7.943253 7.057139 8.899287 7.152634 33 H 5.721521 7.617190 7.213855 11.286194 8.078245 34 H 2.424905 4.172534 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779526 4.033438 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776121 8.661960 13.615661 9.866205 44 H 3.377435 5.133828 5.001941 9.873150 6.122239 45 H 2.553698 3.920518 3.531728 8.119379 4.475505 46 H 2.763881 4.792073 4.182824 8.565712 5.078427 47 H 2.689416 4.480476 4.393011 9.429878 5.578908 48 H 3.434330 5.703755 5.399354 10.233994 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030442 9.070781 9.022839 7.913544 6.703404 27 C 8.694175 9.600960 9.353260 8.130386 7.046304 28 C 10.076943 10.983910 10.711871 9.467202 8.407671 29 C 10.839560 11.846175 11.700408 10.510419 9.369547 30 C 10.323215 11.429820 11.446944 10.351623 9.121685 31 C 8.969768 10.100248 10.178812 9.135870 7.874097 32 H 7.935232 8.383770 8.106402 7.335176 6.827083 33 H 9.098246 10.062467 10.118092 9.212564 8.154982 34 H 5.102218 5.996367 5.841029 4.723043 3.529154 35 H 6.800780 8.069993 8.397526 7.540877 6.166310 36 H 2.928332 4.248924 5.272121 5.286901 4.290646 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245270 9.037404 8.658446 7.383506 6.400744 42 H 11.916876 12.912453 12.737794 11.527241 10.408349 43 H 11.054541 12.213348 12.313457 11.264013 10.001443 44 H 7.089064 8.246172 8.555597 7.777352 6.541470 45 H 5.419151 6.518015 6.812563 6.091502 4.901703 46 H 6.433537 7.420457 7.299718 6.144564 4.914763 47 H 6.774000 7.930225 8.086157 7.123691 5.812316 48 H 7.826131 8.928373 8.927829 7.816193 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619005 5.602828 6.421562 7.185113 7.198481 33 H 3.146057 3.667056 4.075637 4.067782 3.593453 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335675 9.140620 10.510382 11.159352 10.518560 38 H 10.050185 10.625920 12.011067 12.843941 12.381479 39 H 8.135188 8.166963 9.449444 10.585154 10.568398 40 H 5.882141 6.108452 7.447388 8.458358 8.302519 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732840 5.438469 5.221471 47 H 4.004153 4.723183 5.635489 5.956697 5.402649 48 H 2.662883 3.187416 3.923984 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464851 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021871 4.968824 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850471 8.748179 8.540552 5.215072 5.204979 37 H 9.141736 8.398322 9.278420 5.632262 6.814797 38 H 11.035866 9.143818 10.905553 7.020998 8.938996 39 H 9.430095 7.381624 9.485131 5.010794 8.078683 40 H 7.114312 6.455544 7.563543 2.741036 5.624199 41 H 3.368866 5.263981 4.229912 3.170420 4.520192 42 H 3.389600 7.965420 4.834769 6.929699 6.060202 43 H 2.135722 7.988071 4.097729 6.552744 4.572316 44 H 2.805730 5.153782 2.678461 3.641383 2.557891 45 H 4.104094 4.598000 3.787165 2.554565 3.024516 46 H 4.246285 7.404452 6.242969 2.640671 3.062152 47 H 4.424729 8.586369 6.822059 3.872559 2.512545 48 H 3.062970 7.870793 5.724479 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305607 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301483 4.958980 4.305259 0.000000 40 H 4.763250 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802585 10.084128 7.318136 5.417753 42 H 11.087428 12.242492 13.915516 11.560481 9.477012 43 H 9.722763 11.166669 13.133765 11.533029 9.224038 44 H 6.024557 7.104017 9.055572 8.290713 6.096714 45 H 4.825724 5.525547 7.338747 6.660940 4.587006 46 H 5.803484 6.868653 8.445213 6.372339 4.036969 47 H 5.371173 6.958314 8.858504 7.543627 5.157169 48 H 6.700473 8.105882 9.917540 8.081707 5.697187 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528542 0.000000 45 H 4.562661 7.194097 6.082347 1.772484 0.000000 46 H 3.490578 6.393713 6.056790 4.762207 4.403497 47 H 4.891594 6.870749 5.982613 4.904770 4.822385 48 H 3.550470 5.129569 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694686278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 0.000002 0.000001 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3251 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000000496 0.000000134 2 9 0.000000305 0.000001003 0.000000596 3 9 -0.000000233 0.000000559 -0.000000001 4 8 -0.000000121 0.000000049 -0.000000083 5 7 0.000000652 -0.000000086 0.000000510 6 7 0.000000429 -0.000000487 0.000000174 7 7 0.000000862 -0.000000205 0.000000482 8 7 -0.000000150 -0.000000051 -0.000000005 9 7 -0.000000430 -0.000001955 -0.000001036 10 6 0.000000744 -0.000000694 0.000000490 11 6 0.000000580 -0.000000182 0.000000647 12 6 0.000000419 0.000000255 0.000000364 13 6 0.000000095 0.000000329 0.000000165 14 6 -0.000000124 0.000000521 0.000000056 15 6 -0.000000469 0.000000758 -0.000000145 16 6 -0.000000105 0.000000381 0.000000083 17 6 -0.000000022 0.000000059 -0.000000062 18 6 -0.000000100 -0.000000134 -0.000000309 19 6 -0.000000391 -0.000001646 -0.000000907 20 6 -0.000000262 -0.000000523 -0.000000423 21 6 -0.000000128 -0.000000748 -0.000000325 22 6 -0.000000132 -0.000001128 -0.000000513 23 6 -0.000000383 -0.000001248 -0.000000730 24 6 -0.000000418 -0.000001082 -0.000000722 25 6 -0.000000333 -0.000000738 -0.000000571 26 6 0.000000039 0.000000538 0.000000225 27 6 -0.000000103 0.000000458 0.000000079 28 6 -0.000000106 0.000000687 0.000000136 29 6 0.000000034 0.000000988 0.000000369 30 6 0.000000159 0.000001114 0.000000518 31 6 0.000000159 0.000000874 0.000000435 32 1 0.000000818 -0.000000906 0.000000339 33 1 0.000000773 0.000000258 0.000000745 34 1 -0.000000136 -0.000000119 -0.000000131 35 1 -0.000000001 0.000000804 0.000000273 36 1 -0.000000069 0.000000009 -0.000000035 37 1 -0.000000005 -0.000000614 -0.000000223 38 1 -0.000000110 -0.000001244 -0.000000550 39 1 -0.000000550 -0.000001211 -0.000000869 40 1 -0.000000442 -0.000000572 -0.000000548 41 1 -0.000000206 0.000000200 -0.000000095 42 1 0.000000016 0.000001159 0.000000414 43 1 0.000000261 0.000001356 0.000000689 44 1 0.000000501 0.000000359 0.000000605 45 1 0.000000409 0.000000023 0.000000309 46 1 -0.000000565 0.000000513 -0.000000305 47 1 -0.000000576 0.000000894 -0.000000175 48 1 -0.000000471 0.000000932 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000026 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -4.64D-11 DEPred=-5.42D-12 R= 8.56D+00 Trust test= 8.56D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.04091129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 -0.00000 0.00000 -0.00000 -0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11757 D3 0.00671 -0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92673 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 -0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56238 0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57520 0.00000 0.00000 0.00001 0.00001 2.57521 D16 0.53495 0.00000 0.00000 0.00001 0.00001 0.53496 D17 1.53885 0.00000 0.00000 0.00001 0.00001 1.53885 D18 -0.60676 0.00000 0.00000 0.00001 0.00001 -0.60676 D19 -2.64701 0.00000 0.00000 0.00001 0.00001 -2.64700 D20 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 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D85 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.972258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976205 6.694758 2 9 0 -1.996081 10.814595 2.800345 3 9 0 2.385679 9.362136 -0.037215 4 8 0 1.081144 8.426673 4.478194 5 7 0 1.112112 11.203150 5.091040 6 7 0 2.121029 10.930779 5.943336 7 7 0 2.693659 12.620100 4.554220 8 7 0 -0.489478 7.380929 6.490348 9 7 0 3.765179 4.212917 11.971181 10 6 0 3.042576 11.805246 5.581959 11 6 0 1.470606 12.207280 4.271788 12 6 0 -0.110444 10.433797 5.115699 13 6 0 -0.055378 9.193664 4.183585 14 6 0 -1.352719 8.342372 4.378583 15 6 0 -1.365408 7.118359 3.455837 16 6 0 -1.475688 7.893879 5.808068 17 6 0 -2.183919 7.277325 8.050167 18 6 0 -0.864559 7.032003 7.769077 19 6 0 2.980338 4.693060 11.260710 20 6 0 0.123024 6.437689 8.679480 21 6 0 -0.115277 6.360994 10.059324 22 6 0 0.815514 5.787438 10.908887 23 6 0 2.015228 5.282807 10.387688 24 6 0 2.268787 5.360775 9.012037 25 6 0 1.328240 5.933689 8.171149 26 6 0 0.068229 9.646936 2.734248 27 6 0 1.184635 9.290388 1.977405 28 6 0 1.298771 9.721235 0.664971 29 6 0 0.334488 10.506843 0.054050 30 6 0 -0.784004 10.869560 0.796809 31 6 0 -0.896212 10.438670 2.108272 32 1 0 3.999157 11.859976 6.084380 33 1 0 0.817728 12.603254 3.506364 34 1 0 0.899806 7.981501 5.328985 35 1 0 -2.211590 8.976506 4.141968 36 1 0 -2.733929 7.069885 8.956922 37 1 0 -1.029156 6.767853 10.479557 38 1 0 0.623844 5.735045 11.975153 39 1 0 3.197263 4.970161 8.609485 40 1 0 1.519174 5.987834 7.105234 41 1 0 1.957976 8.676791 2.422370 42 1 0 0.457843 10.824872 -0.975034 43 1 0 -1.571148 11.482248 0.371403 44 1 0 -0.941238 11.084629 4.838261 45 1 0 -0.252084 10.109404 6.148108 46 1 0 -0.484090 6.498933 3.637839 47 1 0 -2.259487 6.516004 3.635495 48 1 0 -1.365075 7.426620 2.407471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440886 3.880609 5.595561 2.843478 0.000000 6 N 5.929248 5.180974 6.188511 3.081972 1.348521 7 N 7.626374 5.322555 5.638303 4.493420 2.190254 8 N 2.553723 5.260802 7.402755 2.758477 4.374075 9 N 9.342941 12.683789 13.138457 9.005811 10.160633 10 C 7.209989 5.840106 6.162420 4.059590 2.080916 11 C 6.591075 4.015300 5.244017 3.806216 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874930 2.437359 3.842791 15 C 3.712595 3.806518 5.595230 2.956774 5.049506 16 C 1.734743 4.224664 7.157742 2.930841 4.261703 17 C 1.713113 6.333103 9.520158 4.973996 5.918815 18 C 2.540691 6.346387 8.771075 4.069493 5.336439 19 C 8.183347 11.567874 12.239158 7.971783 9.161679 20 C 3.979761 7.629688 9.468515 4.746036 6.046885 21 C 4.695408 8.721511 10.825975 6.070211 7.045339 22 C 6.069392 9.946146 11.621576 6.956287 7.953946 23 C 6.759370 10.210733 11.200748 6.758589 7.995034 24 C 6.292596 9.301525 9.895126 5.600532 7.130601 25 C 4.977808 7.982473 8.958217 4.462503 6.107455 26 C 5.260606 2.372589 3.623905 2.357199 3.010974 27 C 6.418349 3.621794 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144007 30 C 6.921816 2.342287 3.607605 4.795734 4.706055 31 C 5.601526 1.352775 4.066060 3.684372 3.676234 32 H 7.996731 6.915243 6.805619 4.783535 3.123007 33 H 6.773486 3.408121 5.051759 4.296239 2.134982 34 H 4.098493 4.775626 5.736730 0.977193 3.237393 35 H 2.843255 2.285819 6.224883 3.355214 4.111651 36 H 2.447842 7.243667 10.599967 6.037769 6.842584 37 H 4.419285 8.733920 11.357547 6.574299 7.300206 38 H 6.766168 10.809390 12.671102 7.978619 8.805089 39 H 7.118208 9.740346 9.732088 5.787313 7.455029 40 H 4.921866 7.361162 7.946780 3.611252 5.605551 41 H 6.555467 4.510836 2.588857 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112971 43 H 7.363313 2.554621 4.507585 5.765148 5.436245 44 H 4.147550 2.310566 6.148628 3.359228 2.072243 45 H 3.493731 3.840096 6.765680 2.719870 2.043210 46 H 4.204658 4.648920 5.471702 2.621514 5.175840 47 H 3.462401 4.386883 6.570147 3.939621 5.954464 48 H 4.608774 3.468558 4.877588 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440203 6.428831 0.000000 9 N 9.174302 11.262335 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949260 0.000000 11 C 2.201494 1.321381 5.661943 11.333824 2.085491 12 C 2.431347 3.599747 3.369470 10.035808 3.469843 13 C 3.294092 4.408519 2.965739 10.002558 4.286389 14 C 4.605999 5.890924 2.475703 10.044542 5.723481 15 C 5.733885 6.924711 3.169298 10.357393 6.776255 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026529 8.034779 2.305407 7.756076 7.342369 18 C 5.239038 7.363630 1.377528 6.858528 6.544696 19 C 8.241481 10.387355 6.482331 1.162447 9.101388 20 C 5.627288 7.864359 2.461130 5.389824 6.850481 21 C 6.544108 8.796175 3.730668 4.829842 7.723905 22 C 7.267395 9.518114 4.875009 3.508292 8.339663 23 C 7.187701 9.398164 5.085758 2.591224 8.166559 24 C 6.361109 8.529387 4.248290 3.509031 7.341348 25 C 5.528343 7.723641 2.867698 4.831147 6.642141 26 C 4.020011 4.364045 4.422003 11.336531 4.649140 27 C 4.392759 4.472596 5.178353 11.502847 4.771716 28 C 5.477248 5.047315 6.527625 12.816206 5.617894 29 C 6.168885 5.503006 7.202512 13.906875 6.291055 30 C 5.910136 5.410792 6.683836 13.779425 6.198055 31 C 4.904450 4.860913 5.358899 12.560475 5.426609 32 H 2.100159 2.150233 6.354095 9.653326 1.081882 33 H 3.230262 2.148814 6.155130 12.277554 3.145609 34 H 3.250701 5.033366 1.907763 8.156676 4.390500 35 H 5.082883 6.124312 3.320606 10.941212 6.138535 36 H 6.896290 8.924538 3.349372 7.712745 8.196464 37 H 6.915990 9.122377 4.071966 5.633675 8.120394 38 H 8.100619 10.332393 5.833653 3.490685 9.141692 39 H 6.617824 8.672967 4.888211 3.492413 7.477180 40 H 5.113213 7.202364 2.520611 5.645557 6.203500 41 H 4.183808 4.542654 4.921152 10.694483 4.576745 42 H 7.116266 6.228513 8.275873 14.908417 7.115907 43 H 6.706917 6.081057 7.445288 14.692665 6.967114 44 H 3.259193 3.956113 4.080548 10.965826 4.116206 45 H 2.519574 4.185867 2.760083 9.209513 3.748492 46 H 5.634113 6.957481 2.985758 9.629473 6.661377 47 H 6.633649 7.914399 3.468604 10.539662 7.738003 48 H 6.077367 6.932106 4.175959 11.318654 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206675 4.782647 4.811809 3.912256 4.669379 18 C 6.668397 4.379646 4.264188 3.667535 4.343079 19 C 10.372455 8.959361 8.919457 8.913839 9.256545 20 C 7.384572 5.359470 5.276391 4.929843 5.474047 21 C 8.377927 6.405246 6.523183 6.142307 6.763318 22 C 9.257138 7.483787 7.588842 7.339877 7.878815 23 C 9.254684 7.671053 7.620572 7.537463 7.927705 24 C 8.365506 6.824789 6.588379 6.593491 6.867884 25 C 7.388046 5.626415 5.333151 5.231906 5.558178 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722128 3.582388 2.532631 3.619745 3.661447 28 C 4.383957 4.722565 3.806927 4.766821 4.654219 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626974 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393255 2.660799 1.921889 2.471307 3.063477 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125356 5.740519 5.871100 4.948550 5.668962 37 H 8.623953 6.561565 6.817042 6.309174 7.040494 38 H 10.096963 8.346828 8.551720 8.271204 8.857167 39 H 8.612366 7.280026 6.928654 7.069276 7.210604 40 H 6.834639 5.136194 4.614390 4.607194 4.787169 41 H 4.015250 3.823540 2.724450 3.859962 3.813351 42 H 5.519591 6.129675 5.434664 6.172694 6.057648 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402369 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749562 10.282112 6.756335 27 C 4.868423 7.230355 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983878 8.545985 12.899218 9.539433 30 C 5.869056 8.214324 7.959010 12.720559 9.088492 31 C 4.527719 6.852621 6.606897 11.480714 7.760636 32 H 6.766107 7.943264 7.057143 8.899274 7.152632 33 H 5.721521 7.617188 7.213850 11.286183 8.078238 34 H 2.424906 4.172536 3.157305 7.094210 3.769955 35 H 2.118849 4.261690 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825985 2.737695 2.728291 4.581594 2.162591 38 H 6.863055 5.066327 4.646345 2.673804 3.406756 39 H 6.183247 5.881578 4.632049 2.674478 3.407269 40 H 3.779530 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050784 9.622581 13.916735 10.609859 43 H 6.514816 8.776121 8.661958 13.615657 9.866202 44 H 3.377432 5.133826 5.001933 9.873133 6.122228 45 H 2.553700 3.920521 3.531721 8.119361 4.475493 46 H 2.763881 4.792072 4.182827 8.565722 5.078433 47 H 2.689416 4.480475 4.393015 9.429889 5.578914 48 H 3.434331 5.703754 5.399356 10.234002 6.521543 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030431 9.070771 9.022836 7.913550 6.703411 27 C 8.694167 9.600953 9.353259 8.130394 7.046312 28 C 10.076935 10.983903 10.711871 9.467210 8.407680 29 C 10.839551 11.846167 11.700407 10.510426 9.369555 30 C 10.323204 11.429809 11.446941 10.351628 9.121692 31 C 8.969756 10.100237 10.178808 9.135875 7.874103 32 H 7.935210 8.383745 8.106392 7.335187 6.827099 33 H 9.098219 10.062440 10.118081 9.212573 8.154994 34 H 5.102209 5.996359 5.841027 4.723049 3.529162 35 H 6.800774 8.069988 8.397525 7.540880 6.166314 36 H 2.928337 4.248927 5.272119 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037398 8.658447 7.383514 6.400753 42 H 11.916867 12.912445 12.737793 11.527248 10.408357 43 H 11.054529 12.213337 12.313453 11.264018 10.001449 44 H 7.089037 8.246145 8.555582 7.777350 6.541472 45 H 5.419124 6.517988 6.812546 6.091498 4.901704 46 H 6.433546 7.420467 7.299727 6.144570 4.914767 47 H 6.774013 7.930238 8.086166 7.123695 5.812317 48 H 7.826136 8.928379 8.927835 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602818 6.421549 7.185099 7.198469 33 H 3.146065 3.667072 4.075653 4.067792 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294858 8.306590 9.594206 10.024420 9.210167 37 H 8.335657 9.140604 10.510367 11.159335 10.518541 38 H 10.050170 10.625908 12.011055 12.843927 12.381463 39 H 8.135200 8.166978 9.449459 10.585169 10.568410 40 H 5.882158 6.108471 7.447406 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732840 5.438470 5.221473 47 H 4.004153 4.723182 5.635488 5.956698 5.402650 48 H 2.662883 3.187414 3.923983 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021869 4.968831 0.000000 35 H 2.829145 7.117636 4.768024 3.475605 0.000000 36 H 7.850472 8.748195 8.540551 5.215074 5.204980 37 H 9.141716 8.398287 9.278378 5.632248 6.814787 38 H 11.035850 9.143781 10.905515 7.020987 8.938989 39 H 9.430106 7.381649 9.485153 5.010804 8.078688 40 H 7.114327 6.455581 7.563575 2.741055 5.624207 41 H 3.368866 5.263973 4.229931 3.170420 4.520191 42 H 3.389600 7.965404 4.834779 6.929700 6.060201 43 H 2.135722 7.988059 4.097727 6.552745 4.572316 44 H 2.805732 5.153783 2.678457 3.641381 2.557890 45 H 4.104094 4.598002 3.787162 2.554561 3.024519 46 H 4.246287 7.404448 6.242976 2.640672 3.062152 47 H 4.424730 8.586368 6.822063 3.872560 2.512545 48 H 3.062972 7.870787 5.724485 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305622 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802571 10.084118 7.318151 5.417772 42 H 11.087429 12.242476 13.915503 11.560495 9.477029 43 H 9.722764 11.166649 13.133748 11.533040 9.224053 44 H 6.024556 7.103978 9.055537 8.290720 6.096730 45 H 4.825729 5.525509 7.338713 6.660945 4.587023 46 H 5.803482 6.868662 8.445226 6.372344 4.036968 47 H 5.371170 6.958328 8.858521 7.543629 5.157163 48 H 6.700472 8.105886 9.917547 8.081713 5.697189 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490576 6.393714 6.056792 4.762207 4.403496 47 H 4.891592 6.870749 5.982615 4.904770 4.822387 48 H 3.550467 5.129569 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696204142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000029 -0.000001 -0.000002 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1108 586. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 0.000000479 0.000000163 2 9 0.000000299 0.000000989 0.000000602 3 9 -0.000000238 0.000000570 0.000000007 4 8 -0.000000071 0.000000010 -0.000000067 5 7 0.000000464 -0.000000112 0.000000380 6 7 0.000000667 -0.000000486 0.000000491 7 7 0.000000758 -0.000000494 0.000000634 8 7 -0.000000124 0.000000012 -0.000000258 9 7 -0.000000432 -0.000001965 -0.000001041 10 6 0.000000715 -0.000000508 0.000000279 11 6 0.000000883 0.000000132 0.000000522 12 6 0.000000352 0.000000077 0.000000377 13 6 0.000000027 0.000000285 0.000000160 14 6 -0.000000125 0.000000541 0.000000126 15 6 -0.000000471 0.000000754 -0.000000133 16 6 -0.000000254 0.000000372 -0.000000072 17 6 -0.000000124 0.000000110 -0.000000019 18 6 -0.000000218 -0.000000210 -0.000000044 19 6 -0.000000507 -0.000001562 -0.000001000 20 6 -0.000000187 -0.000000549 -0.000000371 21 6 -0.000000101 -0.000000762 -0.000000313 22 6 -0.000000168 -0.000001133 -0.000000585 23 6 -0.000000269 -0.000001318 -0.000000705 24 6 -0.000000417 -0.000001068 -0.000000635 25 6 -0.000000329 -0.000000716 -0.000000538 26 6 0.000000041 0.000000563 0.000000226 27 6 -0.000000080 0.000000451 0.000000070 28 6 -0.000000096 0.000000671 0.000000129 29 6 0.000000021 0.000000990 0.000000368 30 6 0.000000154 0.000001094 0.000000526 31 6 0.000000147 0.000000910 0.000000433 32 1 0.000000725 -0.000000923 0.000000342 33 1 0.000000728 0.000000244 0.000000704 34 1 -0.000000132 -0.000000086 -0.000000147 35 1 0.000000013 0.000000800 0.000000278 36 1 -0.000000054 0.000000028 -0.000000040 37 1 -0.000000021 -0.000000652 -0.000000224 38 1 -0.000000138 -0.000001281 -0.000000549 39 1 -0.000000540 -0.000001180 -0.000000881 40 1 -0.000000411 -0.000000541 -0.000000576 41 1 -0.000000192 0.000000213 -0.000000085 42 1 0.000000013 0.000001158 0.000000415 43 1 0.000000260 0.000001348 0.000000687 44 1 0.000000518 0.000000424 0.000000562 45 1 0.000000391 -0.000000021 0.000000358 46 1 -0.000000574 0.000000510 -0.000000312 47 1 -0.000000564 0.000000905 -0.000000175 48 1 -0.000000469 0.000000926 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000037 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 2.05D-11 DEPred=-4.97D-12 R=-4.12D+00 Trust test=-4.12D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.85641485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.535229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976230 6.694771 2 9 0 -1.996084 10.814593 2.800339 3 9 0 2.385675 9.362120 -0.037217 4 8 0 1.081144 8.426682 4.478199 5 7 0 1.112115 11.203158 5.091034 6 7 0 2.121022 10.930798 5.943345 7 7 0 2.693674 12.620091 4.554205 8 7 0 -0.489478 7.380938 6.490354 9 7 0 3.765176 4.212892 11.971171 10 6 0 3.042577 11.805255 5.581962 11 6 0 1.470622 12.207272 4.271768 12 6 0 -0.110444 10.433809 5.115693 13 6 0 -0.055379 9.193671 4.183586 14 6 0 -1.352719 8.342380 4.378590 15 6 0 -1.365410 7.118363 3.455849 16 6 0 -1.475687 7.893893 5.808077 17 6 0 -2.183915 7.277345 8.050179 18 6 0 -0.864558 7.032014 7.769084 19 6 0 2.980336 4.693041 11.260703 20 6 0 0.123024 6.437691 8.679484 21 6 0 -0.115296 6.360944 10.059322 22 6 0 0.815493 5.787382 10.908881 23 6 0 2.015228 5.282795 10.387685 24 6 0 2.268806 5.360814 9.012041 25 6 0 1.328259 5.933734 8.171156 26 6 0 0.068228 9.646934 2.734246 27 6 0 1.184633 9.290383 1.977404 28 6 0 1.298768 9.721223 0.664968 29 6 0 0.334483 10.506826 0.054043 30 6 0 -0.784008 10.869546 0.796801 31 6 0 -0.896215 10.438664 2.108267 32 1 0 3.999152 11.859990 6.084392 33 1 0 0.817754 12.603235 3.506330 34 1 0 0.899804 7.981512 5.328990 35 1 0 -2.211590 8.976514 4.141974 36 1 0 -2.733924 7.069913 8.956935 37 1 0 -1.029192 6.767766 10.479554 38 1 0 0.623806 5.734948 11.975141 39 1 0 3.197297 4.970234 8.609491 40 1 0 1.519209 5.987916 7.105246 41 1 0 1.957975 8.676790 2.422372 42 1 0 0.457837 10.824849 -0.975043 43 1 0 -1.571154 11.482231 0.371392 44 1 0 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6.333105 9.520158 4.973995 5.918814 18 C 2.540691 6.346392 8.771075 4.069494 5.336444 19 C 8.183348 11.567883 12.239155 7.971785 9.161697 20 C 3.979761 7.629694 9.468514 4.746038 6.046896 21 C 4.695407 8.721535 10.825988 6.070228 7.045386 22 C 6.069392 9.946169 11.621587 6.956303 7.953991 23 C 6.759371 10.210741 11.200746 6.758592 7.995051 24 C 6.292599 9.301518 9.895109 5.600519 7.130584 25 C 4.977810 7.982463 8.958200 4.462487 6.107431 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621795 2.346560 2.647766 3.654950 28 C 7.588036 4.075698 1.342902 4.032857 4.671299 29 C 7.834918 3.615025 2.350759 4.945469 5.144013 30 C 6.921815 2.342287 3.607605 4.795735 4.706061 31 C 5.601524 1.352775 4.066060 3.684372 3.676240 32 H 7.996717 6.915253 6.805642 4.783537 3.123007 33 H 6.773490 3.408130 5.051725 4.296219 2.134982 34 H 4.098489 4.775625 5.736730 0.977193 3.237392 35 H 2.843254 2.285817 6.224883 3.355214 4.111651 36 H 2.447841 7.243667 10.599966 6.037768 6.842582 37 H 4.419284 8.733959 11.357573 6.574328 7.300278 38 H 6.766167 10.809422 12.671121 7.978642 8.805152 39 H 7.118210 9.740328 9.732058 5.787288 7.454990 40 H 4.921871 7.361136 7.946747 3.611212 5.605491 41 H 6.555467 4.510836 2.588858 2.248958 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112976 43 H 7.363312 2.554622 4.507585 5.765148 5.436252 44 H 4.147550 2.310566 6.148625 3.359227 2.072243 45 H 3.493722 3.840094 6.765681 2.719871 2.043210 46 H 4.204662 4.648917 5.471700 2.621516 5.175838 47 H 3.462404 4.386880 6.570147 3.939622 5.954463 48 H 4.608775 3.468554 4.877589 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428831 0.000000 9 N 9.174323 11.262349 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949277 0.000000 11 C 2.201495 1.321381 5.661945 11.333839 2.085490 12 C 2.431347 3.599747 3.369478 10.035827 3.469843 13 C 3.294098 4.408515 2.965742 10.002564 4.286391 14 C 4.606001 5.890921 2.475703 10.044541 5.723480 15 C 5.733891 6.924707 3.169294 10.357383 6.776257 16 C 4.709289 6.425941 1.304314 8.888203 5.980349 17 C 6.026520 8.034777 2.305407 7.756078 7.342361 18 C 5.239039 7.363632 1.377528 6.858529 6.544695 19 C 8.241500 10.387368 6.482332 1.162447 9.101404 20 C 5.627296 7.864365 2.461130 5.389824 6.850486 21 C 6.544153 8.796224 3.730674 4.829841 7.723951 22 C 7.267440 9.518161 4.875013 3.508292 8.339710 23 C 7.187718 9.398175 5.085759 2.591224 8.166572 24 C 6.361089 8.529357 4.248286 3.509031 7.341320 25 C 5.528315 7.723605 2.867693 4.831147 6.642105 26 C 4.020024 4.364044 4.422005 11.336536 4.649149 27 C 4.392775 4.472590 5.178354 11.502848 4.771726 28 C 5.477266 5.047313 6.527625 12.816206 5.617908 29 C 6.168902 5.503011 7.202513 13.906876 6.291072 30 C 5.910150 5.410801 6.683838 13.779429 6.198070 31 C 4.904461 4.860920 5.358901 12.560481 5.426620 32 H 2.100158 2.150233 6.354094 9.653342 1.081882 33 H 3.230263 2.148814 6.155132 12.277569 3.145609 34 H 3.250707 5.033357 1.907763 8.156679 4.390498 35 H 5.082882 6.124313 3.320606 10.941214 6.138535 36 H 6.896279 8.924536 3.349373 7.712749 8.196454 37 H 6.916060 9.122457 4.071976 5.633673 8.120468 38 H 8.100684 10.332466 5.833658 3.490685 9.141762 39 H 6.617781 8.672906 4.888204 3.492413 7.477123 40 H 5.113147 7.202286 2.520600 5.645556 6.203424 41 H 4.183825 4.542641 4.921152 10.694481 4.576752 42 H 7.116284 6.228519 8.275873 14.908418 7.115925 43 H 6.706930 6.081070 7.445290 14.692672 6.967130 44 H 3.259190 3.956116 4.080559 10.965849 4.116205 45 H 2.519570 4.185868 2.760093 9.209538 3.748490 46 H 5.634119 6.957472 2.985753 9.629460 6.661377 47 H 6.633652 7.914395 3.468597 10.539647 7.738003 48 H 6.077376 6.932103 4.175956 11.318645 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787489 2.541779 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206678 4.782651 4.811810 3.912256 4.669378 18 C 6.668402 4.379655 4.264192 3.667535 4.343075 19 C 10.372470 8.959380 8.919463 8.913839 9.256535 20 C 7.384582 5.359484 5.276396 4.929843 5.474040 21 C 8.377975 6.405288 6.523205 6.142313 6.763306 22 C 9.257185 7.483827 7.588862 7.339882 7.878803 23 C 9.254698 7.671071 7.620578 7.537463 7.927696 24 C 8.365482 6.824781 6.588369 6.593485 6.867880 25 C 7.388016 5.626402 5.333138 5.231900 5.558176 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582388 2.532631 3.619746 3.661447 28 C 4.383946 4.722565 3.806927 4.766821 4.654218 29 C 4.687380 5.081692 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420318 4.634646 31 C 3.662052 3.108388 2.562023 3.123647 3.613934 32 H 3.130444 4.456585 5.211673 6.627659 7.626978 33 H 1.081165 2.856223 3.584154 4.860728 5.903607 34 H 4.393245 2.660801 1.921889 2.471305 3.063475 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125359 5.740521 5.871100 4.948550 5.668961 37 H 8.624031 6.561629 6.817078 6.309187 7.040482 38 H 10.097031 8.346882 8.551748 8.271212 8.857153 39 H 8.612315 7.280002 6.928633 7.069267 7.210602 40 H 6.834570 5.136152 4.614357 4.607182 4.787174 41 H 4.015231 3.823539 2.724450 3.859962 3.813352 42 H 5.519587 6.129675 5.434664 6.172694 6.057645 43 H 4.999101 5.073584 4.697649 5.095490 5.347855 44 H 2.719973 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025827 2.501382 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860733 6.240692 5.749565 10.282116 6.756338 27 C 4.868423 7.230355 6.545455 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573662 8.983878 8.545986 12.899219 9.539434 30 C 5.869056 8.214325 7.959012 12.720564 9.088495 31 C 4.527719 6.852622 6.606900 11.480720 7.760640 32 H 6.766102 7.943253 7.057139 8.899288 7.152635 33 H 5.721521 7.617196 7.213859 11.286196 8.078249 34 H 2.424904 4.172534 3.157306 7.094214 3.769957 35 H 2.118849 4.261691 4.330301 9.796966 5.699566 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825994 2.737686 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407269 40 H 3.779524 4.033442 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916736 10.609861 43 H 6.514816 8.776122 8.661961 13.615662 9.866206 44 H 3.377437 5.133834 5.001947 9.873155 6.122245 45 H 2.553699 3.920523 3.531733 8.119385 4.475511 46 H 2.763881 4.792071 4.182823 8.565710 5.078425 47 H 2.689415 4.480472 4.393008 9.429874 5.578904 48 H 3.434330 5.703753 5.399353 10.233993 6.521537 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030451 9.070789 9.022841 7.913538 6.703397 27 C 8.694183 9.600967 9.353260 8.130379 7.046296 28 C 10.076951 10.983917 10.711872 9.467195 8.407664 29 C 10.839568 11.846182 11.700409 10.510413 9.369540 30 C 10.323224 11.429828 11.446946 10.351617 9.121679 31 C 8.969778 10.100257 10.178814 9.135865 7.874091 32 H 7.935253 8.383791 8.106403 7.335156 6.827061 33 H 9.098268 10.062486 10.118095 9.212550 8.154965 34 H 5.102225 5.996374 5.841030 4.723038 3.529146 35 H 6.800784 8.069996 8.397527 7.540875 6.166308 36 H 2.928328 4.248923 5.272123 5.286906 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037410 8.658446 7.383498 6.400735 42 H 11.916884 12.912461 12.737794 11.527234 10.408342 43 H 11.054551 12.213357 12.313459 11.264008 10.001437 44 H 7.089083 8.246189 8.555603 7.777346 6.541462 45 H 5.419172 6.518033 6.812569 6.091496 4.901694 46 H 6.433532 7.420452 7.299716 6.144565 4.914765 47 H 6.773990 7.930215 8.086153 7.123693 5.812319 48 H 7.826128 8.928370 8.927827 7.816194 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421570 7.185121 7.198488 33 H 3.146048 3.667042 4.075623 4.067772 3.593447 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294858 8.306590 9.594205 10.024419 9.210167 37 H 8.335691 9.140634 10.510396 11.159367 10.518575 38 H 10.050197 10.625930 12.011078 12.843952 12.381491 39 H 8.135177 8.166950 9.449431 10.585142 10.568386 40 H 5.882126 6.108436 7.447373 8.458344 8.302506 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651561 4.732837 5.438466 5.221469 47 H 4.004153 4.723182 5.635488 5.956696 5.402648 48 H 2.662882 3.187415 3.923983 4.232595 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431291 5.021870 4.968818 0.000000 35 H 2.829145 7.117636 4.768026 3.475603 0.000000 36 H 7.850472 8.748180 8.540560 5.215072 5.204979 37 H 9.141752 8.398359 9.278457 5.632275 6.814805 38 H 11.035879 9.143851 10.905583 7.021007 8.939001 39 H 9.430084 7.381586 9.485103 5.010783 8.078679 40 H 7.114298 6.455502 7.563510 2.741016 5.624195 41 H 3.368866 5.263987 4.229898 3.170420 4.520192 42 H 3.389600 7.965429 4.834759 6.929699 6.060201 43 H 2.135722 7.988078 4.097727 6.552744 4.572315 44 H 2.805730 5.153781 2.678465 3.641383 2.557891 45 H 4.104093 4.597998 3.787167 2.554565 3.024514 46 H 4.246283 7.404452 6.242959 2.640671 3.062152 47 H 4.424728 8.586369 6.822055 3.872558 2.512546 48 H 3.062969 7.870796 5.724472 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305596 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802598 10.084138 7.318122 5.417736 42 H 11.087428 12.242507 13.915527 11.560468 9.476998 43 H 9.722764 11.166685 13.133778 11.533018 9.224025 44 H 6.024563 7.104047 9.055595 8.290699 6.096694 45 H 4.825729 5.525579 7.338772 6.660925 4.586984 46 H 5.803482 6.868646 8.445207 6.372343 4.036977 47 H 5.371168 6.958300 8.858491 7.543633 5.157179 48 H 6.700471 8.105878 9.917536 8.081709 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393710 6.056788 4.762208 4.403497 47 H 4.891593 6.870748 5.982612 4.904772 4.822385 48 H 3.550470 5.129567 4.542699 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694068255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000049 -0.000001 0.000007 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2578. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 0.000000511 0.000000124 2 9 0.000000285 0.000001011 0.000000589 3 9 -0.000000229 0.000000566 -0.000000008 4 8 -0.000000127 0.000000049 -0.000000088 5 7 0.000000567 -0.000000096 0.000000489 6 7 0.000000533 -0.000000487 0.000000143 7 7 0.000000867 -0.000000247 0.000000572 8 7 -0.000000241 -0.000000022 -0.000000095 9 7 -0.000000447 -0.000001932 -0.000001050 10 6 0.000000725 -0.000000671 0.000000495 11 6 0.000000637 -0.000000151 0.000000629 12 6 0.000000417 0.000000205 0.000000403 13 6 0.000000081 0.000000360 0.000000128 14 6 -0.000000140 0.000000616 0.000000091 15 6 -0.000000434 0.000000716 -0.000000125 16 6 0.000000050 0.000000255 0.000000092 17 6 -0.000000048 0.000000038 -0.000000066 18 6 -0.000000102 -0.000000128 -0.000000278 19 6 -0.000000348 -0.000001699 -0.000000871 20 6 -0.000000222 -0.000000550 -0.000000311 21 6 -0.000000153 -0.000000732 -0.000000433 22 6 -0.000000167 -0.000001095 -0.000000521 23 6 -0.000000375 -0.000001242 -0.000000703 24 6 -0.000000438 -0.000001087 -0.000000804 25 6 -0.000000371 -0.000000731 -0.000000562 26 6 0.000000037 0.000000566 0.000000237 27 6 -0.000000114 0.000000464 0.000000080 28 6 -0.000000093 0.000000658 0.000000186 29 6 0.000000013 0.000001012 0.000000360 30 6 0.000000163 0.000001110 0.000000495 31 6 0.000000200 0.000000860 0.000000464 32 1 0.000000804 -0.000000906 0.000000330 33 1 0.000000729 0.000000260 0.000000708 34 1 -0.000000108 -0.000000129 -0.000000131 35 1 -0.000000016 0.000000782 0.000000277 36 1 -0.000000029 0.000000027 -0.000000025 37 1 0.000000015 -0.000000600 -0.000000227 38 1 -0.000000101 -0.000001246 -0.000000520 39 1 -0.000000535 -0.000001219 -0.000000862 40 1 -0.000000454 -0.000000566 -0.000000543 41 1 -0.000000194 0.000000199 -0.000000106 42 1 0.000000018 0.000001156 0.000000412 43 1 0.000000259 0.000001354 0.000000693 44 1 0.000000500 0.000000374 0.000000557 45 1 0.000000404 0.000000028 0.000000327 46 1 -0.000000590 0.000000517 -0.000000312 47 1 -0.000000588 0.000000897 -0.000000172 48 1 -0.000000471 0.000000945 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000033 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.59D-11 DEPred=-1.54D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.49458499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00645 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.257967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976213 6.694761 2 9 0 -1.996082 10.814593 2.800343 3 9 0 2.385681 9.362135 -0.037214 4 8 0 1.081145 8.426675 4.478195 5 7 0 1.112111 11.203153 5.091039 6 7 0 2.121027 10.930783 5.943337 7 7 0 2.693658 12.620102 4.554219 8 7 0 -0.489478 7.380929 6.490348 9 7 0 3.765177 4.212908 11.971178 10 6 0 3.042574 11.805250 5.581960 11 6 0 1.470605 12.207281 4.271786 12 6 0 -0.110445 10.433799 5.115698 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352718 8.342372 4.378584 15 6 0 -1.365407 7.118359 3.455839 16 6 0 -1.475688 7.893881 5.808069 17 6 0 -2.183917 7.277332 8.050171 18 6 0 -0.864559 7.032006 7.769078 19 6 0 2.980337 4.693054 11.260708 20 6 0 0.123024 6.437690 8.679481 21 6 0 -0.115277 6.360990 10.059324 22 6 0 0.815512 5.787432 10.908887 23 6 0 2.015228 5.282803 10.387687 24 6 0 2.268788 5.360776 9.012037 25 6 0 1.328241 5.933692 8.171149 26 6 0 0.068230 9.646935 2.734248 27 6 0 1.184636 9.290388 1.977405 28 6 0 1.298772 9.721234 0.664971 29 6 0 0.334489 10.506840 0.054049 30 6 0 -0.784004 10.869556 0.796807 31 6 0 -0.896212 10.438668 2.108271 32 1 0 3.999154 11.859982 6.084382 33 1 0 0.817729 12.603253 3.506360 34 1 0 0.899806 7.981502 5.328986 35 1 0 -2.211590 8.976506 4.141969 36 1 0 -2.733926 7.069895 8.956926 37 1 0 -1.029157 6.767847 10.479558 38 1 0 0.623841 5.735035 11.975151 39 1 0 3.197264 4.970164 8.609484 40 1 0 1.519175 5.987840 7.105234 41 1 0 1.957977 8.676793 2.422371 42 1 0 0.457844 10.824868 -0.975035 43 1 0 -1.571149 11.482243 0.371400 44 1 0 -0.941239 11.084631 4.838258 45 1 0 -0.252086 10.109407 6.148107 46 1 0 -0.484089 6.498933 3.637842 47 1 0 -2.259486 6.516003 3.635497 48 1 0 -1.365074 7.426619 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440882 3.880610 5.595561 2.843478 0.000000 6 N 5.929243 5.180975 6.188513 3.081973 1.348521 7 N 7.626370 5.322557 5.638303 4.493419 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374077 9 N 9.342941 12.683792 13.138456 9.005812 10.160639 10 C 7.209984 5.840107 6.162421 4.059591 2.080916 11 C 6.591072 4.015302 5.244015 3.806214 1.344607 12 C 4.083914 3.010233 5.825084 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712598 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333103 9.520158 4.973995 5.918812 18 C 2.540691 6.346388 8.771074 4.069493 5.336439 19 C 8.183347 11.567876 12.239157 7.971783 9.161685 20 C 3.979761 7.629689 9.468514 4.746036 6.046887 21 C 4.695408 8.721515 10.825975 6.070212 7.045345 22 C 6.069392 9.946150 11.621577 6.956289 7.953952 23 C 6.759370 10.210735 11.200747 6.758589 7.995039 24 C 6.292596 9.301526 9.895124 5.600531 7.130603 25 C 4.977808 7.982473 8.958215 4.462502 6.107455 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144008 30 C 6.921815 2.342287 3.607605 4.795734 4.706056 31 C 5.601525 1.352775 4.066060 3.684372 3.676235 32 H 7.996726 6.915245 6.805621 4.783536 3.123007 33 H 6.773483 3.408122 5.051755 4.296237 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285819 6.224883 3.355215 4.111651 36 H 2.447842 7.243666 10.599966 6.037768 6.842580 37 H 4.419285 8.733924 11.357549 6.574301 7.300212 38 H 6.766168 10.809395 12.671103 7.978621 8.805096 39 H 7.118208 9.740345 9.732084 5.787312 7.455030 40 H 4.921866 7.361160 7.946777 3.611249 5.605548 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112971 43 H 7.363312 2.554621 4.507585 5.765148 5.436246 44 H 4.147546 2.310566 6.148627 3.359227 2.072243 45 H 3.493726 3.840096 6.765680 2.719871 2.043210 46 H 4.204661 4.648920 5.471703 2.621515 5.175840 47 H 3.462404 4.386882 6.570148 3.939622 5.954464 48 H 4.608775 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428833 0.000000 9 N 9.174309 11.262342 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949267 0.000000 11 C 2.201494 1.321381 5.661945 11.333830 2.085490 12 C 2.431347 3.599747 3.369472 10.035812 3.469843 13 C 3.294093 4.408519 2.965740 10.002559 4.286390 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169296 10.357390 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980353 17 C 6.026525 8.034776 2.305407 7.756076 7.342365 18 C 5.239038 7.363630 1.377528 6.858528 6.544695 19 C 8.241487 10.387361 6.482331 1.162447 9.101395 20 C 5.627290 7.864361 2.461130 5.389824 6.850483 21 C 6.544113 8.796180 3.730669 4.829841 7.723910 22 C 7.267401 9.518120 4.875009 3.508292 8.339670 23 C 7.187706 9.398169 5.085758 2.591224 8.166564 24 C 6.361111 8.529389 4.248289 3.509031 7.341350 25 C 5.528343 7.723641 2.867697 4.831147 6.642141 26 C 4.020012 4.364046 4.422004 11.336532 4.649141 27 C 4.392760 4.472596 5.178353 11.502847 4.771717 28 C 5.477249 5.047315 6.527625 12.816205 5.617895 29 C 6.168887 5.503008 7.202513 13.906875 6.291057 30 C 5.910137 5.410794 6.683837 13.779426 6.198057 31 C 4.904451 4.860914 5.358899 12.560477 5.426610 32 H 2.100159 2.150233 6.354097 9.653333 1.081882 33 H 3.230262 2.148814 6.155131 12.277560 3.145609 34 H 3.250702 5.033366 1.907763 8.156676 4.390501 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896285 8.924534 3.349372 7.712745 8.196459 37 H 6.915996 9.122384 4.071967 5.633674 8.120400 38 H 8.100626 10.332402 5.833653 3.490685 9.141700 39 H 6.617826 8.672967 4.888210 3.492413 7.477181 40 H 5.113211 7.202360 2.520609 5.645557 6.203497 41 H 4.183809 4.542653 4.921152 10.694482 4.576746 42 H 7.116268 6.228514 8.275873 14.908417 7.115909 43 H 6.706918 6.081059 7.445288 14.692667 6.967116 44 H 3.259193 3.956113 4.080551 10.965832 4.116206 45 H 2.519574 4.185867 2.760086 9.209519 3.748492 46 H 5.634114 6.957481 2.985756 9.629468 6.661378 47 H 6.633649 7.914399 3.468602 10.539658 7.738003 48 H 6.077368 6.932106 4.175958 11.318651 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782645 4.811808 3.912256 4.669380 18 C 6.668397 4.379647 4.264189 3.667534 4.343079 19 C 10.372460 8.959365 8.919458 8.913838 9.256541 20 C 7.384574 5.359472 5.276392 4.929842 5.474045 21 C 8.377932 6.405250 6.523185 6.142308 6.763316 22 C 9.257144 7.483793 7.588844 7.339877 7.878813 23 C 9.254689 7.671057 7.620573 7.537463 7.927702 24 C 8.365507 6.824791 6.588379 6.593490 6.867881 25 C 7.388046 5.626416 5.333150 5.231905 5.558176 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661447 28 C 4.383956 4.722564 3.806927 4.766821 4.654219 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856223 3.584165 4.860732 5.903617 34 H 4.393255 2.660800 1.921889 2.471307 3.063476 35 H 4.900339 2.736176 2.167519 1.093514 2.153952 36 H 8.125353 5.740516 5.871099 4.948550 5.668964 37 H 8.623960 6.561572 6.817046 6.309176 7.040493 38 H 10.096971 8.346835 8.551723 8.271205 8.857165 39 H 8.612366 7.280027 6.928653 7.069275 7.210601 40 H 6.834635 5.136192 4.614387 4.607192 4.787167 41 H 4.015248 3.823539 2.724450 3.859962 3.813352 42 H 5.519591 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282112 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214324 7.959010 12.720560 9.088492 31 C 4.527719 6.852620 6.606897 11.480715 7.760636 32 H 6.766106 7.943260 7.057142 8.899280 7.152634 33 H 5.721521 7.617186 7.213851 11.286187 8.078240 34 H 2.424906 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661959 13.615658 9.866203 44 H 3.377433 5.133825 5.001935 9.873139 6.122231 45 H 2.553699 3.920519 3.531723 8.119367 4.475496 46 H 2.763881 4.792073 4.182827 8.565718 5.078431 47 H 2.689416 4.480477 4.393014 9.429885 5.578912 48 H 3.434330 5.703755 5.399356 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022837 7.913549 6.703410 27 C 8.694168 9.600954 9.353259 8.130392 7.046310 28 C 10.076936 10.983904 10.711871 9.467208 8.407678 29 C 10.839552 11.846168 11.700407 10.510425 9.369554 30 C 10.323206 11.429811 11.446942 10.351628 9.121691 31 C 8.969758 10.100239 10.178809 9.135874 7.874103 32 H 7.935214 8.383751 8.106397 7.335190 6.827100 33 H 9.098224 10.062446 10.118085 9.212574 8.154994 34 H 5.102211 5.996361 5.841027 4.723048 3.529161 35 H 6.800776 8.069989 8.397525 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658446 7.383513 6.400751 42 H 11.916868 12.912447 12.737793 11.527247 10.408356 43 H 11.054532 12.213339 12.313455 11.264017 10.001448 44 H 7.089043 8.246152 8.555586 7.777353 6.541473 45 H 5.419129 6.517995 6.812551 6.091502 4.901706 46 H 6.433544 7.420464 7.299723 6.144567 4.914764 47 H 6.774010 7.930235 8.086163 7.123692 5.812315 48 H 7.826134 8.928377 8.927833 7.816196 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602819 6.421551 7.185102 7.198472 33 H 3.146064 3.667069 4.075650 4.067791 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335661 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625909 12.011057 12.843930 12.381466 39 H 8.135199 8.166975 9.449456 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458372 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021871 4.968830 0.000000 35 H 2.829145 7.117636 4.768025 3.475605 0.000000 36 H 7.850472 8.748189 8.540548 5.215073 5.204980 37 H 9.141720 8.398293 9.278385 5.632251 6.814790 38 H 11.035853 9.143788 10.905523 7.020989 8.938991 39 H 9.430104 7.381650 9.485152 5.010803 8.078687 40 H 7.114324 6.455578 7.563571 2.741052 5.624205 41 H 3.368866 5.263974 4.229927 3.170420 4.520192 42 H 3.389600 7.965407 4.834777 6.929700 6.060202 43 H 2.135722 7.988061 4.097728 6.552745 4.572316 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024519 46 H 4.246286 7.404450 6.242975 2.640671 3.062152 47 H 4.424730 8.586368 6.822062 3.872560 2.512545 48 H 3.062971 7.870788 5.724484 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802573 10.084119 7.318148 5.417769 42 H 11.087428 12.242478 13.915505 11.560493 9.477026 43 H 9.722763 11.166653 13.133752 11.533038 9.224050 44 H 6.024554 7.103985 9.055545 8.290721 6.096728 45 H 4.825725 5.525516 7.338720 6.660947 4.587022 46 H 5.803484 6.868660 8.445222 6.372340 4.036966 47 H 5.371173 6.958326 8.858517 7.543626 5.157162 48 H 6.700473 8.105885 9.917545 8.081710 5.697187 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393714 6.056792 4.762207 4.403496 47 H 4.891593 6.870750 5.982615 4.904770 4.822387 48 H 3.550468 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695843958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000041 0.000002 -0.000008 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 0.000000453 0.000000173 2 9 0.000000315 0.000000986 0.000000601 3 9 -0.000000216 0.000000558 -0.000000011 4 8 -0.000000087 -0.000000008 -0.000000042 5 7 0.000000470 -0.000000164 0.000000410 6 7 0.000000623 -0.000000460 0.000000496 7 7 0.000000826 -0.000000493 0.000000643 8 7 -0.000000153 0.000000083 -0.000000381 9 7 -0.000000545 -0.000001901 -0.000001143 10 6 0.000000706 -0.000000494 0.000000233 11 6 0.000000842 0.000000138 0.000000537 12 6 0.000000334 0.000000101 0.000000363 13 6 0.000000026 0.000000272 0.000000155 14 6 -0.000000129 0.000000507 0.000000158 15 6 -0.000000474 0.000000771 -0.000000135 16 6 -0.000000198 0.000000400 -0.000000015 17 6 -0.000000204 0.000000122 0.000000002 18 6 -0.000000228 -0.000000204 -0.000000066 19 6 -0.000000131 -0.000001782 -0.000000664 20 6 -0.000000161 -0.000000576 -0.000000365 21 6 -0.000000133 -0.000000760 -0.000000288 22 6 -0.000000337 -0.000001065 -0.000000522 23 6 -0.000000401 -0.000001244 -0.000000793 24 6 -0.000000378 -0.000001047 -0.000000812 25 6 -0.000000354 -0.000000680 -0.000000608 26 6 0.000000038 0.000000565 0.000000202 27 6 -0.000000117 0.000000459 0.000000105 28 6 -0.000000113 0.000000687 0.000000125 29 6 0.000000034 0.000000986 0.000000351 30 6 0.000000138 0.000001103 0.000000553 31 6 0.000000176 0.000000877 0.000000449 32 1 0.000000730 -0.000000930 0.000000342 33 1 0.000000733 0.000000247 0.000000709 34 1 -0.000000134 -0.000000065 -0.000000167 35 1 0.000000030 0.000000798 0.000000275 36 1 -0.000000065 0.000000015 -0.000000042 37 1 -0.000000010 -0.000000664 -0.000000222 38 1 -0.000000119 -0.000001294 -0.000000523 39 1 -0.000000497 -0.000001202 -0.000000873 40 1 -0.000000405 -0.000000551 -0.000000559 41 1 -0.000000198 0.000000211 -0.000000089 42 1 0.000000015 0.000001160 0.000000410 43 1 0.000000259 0.000001355 0.000000680 44 1 0.000000531 0.000000407 0.000000592 45 1 0.000000402 -0.000000004 0.000000335 46 1 -0.000000578 0.000000514 -0.000000316 47 1 -0.000000557 0.000000902 -0.000000183 48 1 -0.000000469 0.000000912 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000049 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -6.41D-11 DEPred=-1.26D-11 R= 5.10D+00 Trust test= 5.10D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.33748896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57520 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53883 D18 -0.60676 -0.00000 0.00000 -0.00002 -0.00002 -0.60678 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64703 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 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0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.993491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976227 6.694771 2 9 0 -1.996084 10.814596 2.800340 3 9 0 2.385671 9.362116 -0.037219 4 8 0 1.081143 8.426682 4.478199 5 7 0 1.112118 11.203156 5.091034 6 7 0 2.121022 10.930796 5.943349 7 7 0 2.693683 12.620082 4.554204 8 7 0 -0.489479 7.380940 6.490355 9 7 0 3.765180 4.212899 11.971172 10 6 0 3.042580 11.805248 5.581965 11 6 0 1.470630 12.207266 4.271765 12 6 0 -0.110443 10.433810 5.115693 13 6 0 -0.055379 9.193672 4.183586 14 6 0 -1.352721 8.342382 4.378591 15 6 0 -1.365414 7.118366 3.455850 16 6 0 -1.475688 7.893895 5.808078 17 6 0 -2.183917 7.277341 8.050178 18 6 0 -0.864559 7.032013 7.769084 19 6 0 2.980339 4.693047 11.260704 20 6 0 0.123024 6.437692 8.679484 21 6 0 -0.115302 6.360933 10.059320 22 6 0 0.815488 5.787373 10.908880 23 6 0 2.015229 5.282799 10.387686 24 6 0 2.268813 5.360829 9.012043 25 6 0 1.328265 5.933747 8.171158 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184630 9.290382 1.977403 28 6 0 1.298765 9.721221 0.664966 29 6 0 0.334481 10.506825 0.054042 30 6 0 -0.784009 10.869547 0.796801 31 6 0 -0.896215 10.438666 2.108267 32 1 0 3.999155 11.859981 6.084397 33 1 0 0.817765 12.603228 3.506324 34 1 0 0.899803 7.981512 5.328990 35 1 0 -2.211591 8.976517 4.141976 36 1 0 -2.733927 7.069907 8.956933 37 1 0 -1.029204 6.767744 10.479552 38 1 0 0.623796 5.734930 11.975139 39 1 0 3.197309 4.970260 8.609494 40 1 0 1.519219 5.987938 7.105249 41 1 0 1.957971 8.676787 2.422371 42 1 0 0.457835 10.824848 -0.975043 43 1 0 -1.571154 11.482234 0.371392 44 1 0 -0.941233 11.084645 4.838250 45 1 0 -0.252087 10.109423 6.148103 46 1 0 -0.484095 6.498940 3.637850 47 1 0 -2.259493 6.516012 3.635513 48 1 0 -1.365085 7.426622 2.407482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880615 5.595565 2.843473 0.000000 6 N 5.929237 5.180981 6.188537 3.081980 1.348521 7 N 7.626373 5.322568 5.638296 4.493403 2.190254 8 N 2.553722 5.260804 7.402754 2.758478 4.374077 9 N 9.342943 12.683798 13.138453 9.005813 10.160647 10 C 7.209980 5.840117 6.162438 4.059587 2.080916 11 C 6.591080 4.015311 5.243999 3.806197 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806515 5.595228 2.956777 5.049506 16 C 1.734742 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333107 9.520158 4.973996 5.918818 18 C 2.540691 6.346393 8.771074 4.069494 5.336445 19 C 8.183349 11.567882 12.239154 7.971785 9.161692 20 C 3.979761 7.629695 9.468513 4.746038 6.046895 21 C 4.695407 8.721539 10.825990 6.070232 7.045392 22 C 6.069392 9.946172 11.621590 6.956306 7.953995 23 C 6.759371 10.210741 11.200745 6.758591 7.995046 24 C 6.292599 9.301514 9.895105 5.600514 7.130571 25 C 4.977811 7.982459 8.958196 4.462481 6.107418 26 C 5.260606 2.372589 3.623905 2.357199 3.010978 27 C 6.418348 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032857 4.671300 29 C 7.834919 3.615025 2.350759 4.945469 5.144014 30 C 6.921816 2.342287 3.607605 4.795735 4.706063 31 C 5.601526 1.352775 4.066060 3.684372 3.676241 32 H 7.996719 6.915255 6.805648 4.783536 3.123007 33 H 6.773497 3.408132 5.051716 4.296213 2.134982 34 H 4.098490 4.775625 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447840 7.243669 10.599966 6.037769 6.842586 37 H 4.419284 8.733966 11.357579 6.574335 7.300292 38 H 6.766167 10.809427 12.671126 7.978647 8.805161 39 H 7.118211 9.740321 9.732050 5.787280 7.454970 40 H 4.921872 7.361129 7.946739 3.611201 5.605470 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112978 43 H 7.363314 2.554622 4.507585 5.765148 5.436253 44 H 4.147557 2.310566 6.148625 3.359227 2.072244 45 H 3.493727 3.840093 6.765682 2.719872 2.043209 46 H 4.204659 4.648916 5.471697 2.621516 5.175837 47 H 3.462400 4.386881 6.570146 3.939623 5.954463 48 H 4.608773 3.468553 4.877588 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440203 6.428827 0.000000 9 N 9.174314 11.262338 7.627448 0.000000 10 C 1.320809 1.357195 5.733682 9.949265 0.000000 11 C 2.201495 1.321381 5.661942 11.333831 2.085490 12 C 2.431347 3.599747 3.369477 10.035825 3.469843 13 C 3.294099 4.408514 2.965741 10.002563 4.286391 14 C 4.606001 5.890920 2.475703 10.044542 5.723480 15 C 5.733891 6.924705 3.169295 10.357386 6.776256 16 C 4.709288 6.425940 1.304314 8.888204 5.980348 17 C 6.026521 8.034781 2.305407 7.756079 7.342363 18 C 5.239037 7.363631 1.377528 6.858530 6.544693 19 C 8.241492 10.387358 6.482333 1.162447 9.101393 20 C 5.627292 7.864361 2.461131 5.389825 6.850481 21 C 6.544158 8.796229 3.730675 4.829842 7.723956 22 C 7.267443 9.518164 4.875014 3.508292 8.339712 23 C 7.187711 9.398167 5.085759 2.591224 8.166563 24 C 6.361073 8.529337 4.248286 3.509032 7.341300 25 C 5.528299 7.723587 2.867692 4.831147 6.642087 26 C 4.020027 4.364044 4.422004 11.336535 4.649151 27 C 4.392780 4.472588 5.178353 11.502847 4.771729 28 C 5.477271 5.047312 6.527624 12.816205 5.617912 29 C 6.168907 5.503012 7.202512 13.906875 6.291075 30 C 5.910153 5.410803 6.683837 13.779429 6.198073 31 C 4.904464 4.860921 5.358900 12.560481 5.426623 32 H 2.100158 2.150233 6.354089 9.653328 1.081882 33 H 3.230263 2.148814 6.155129 12.277562 3.145609 34 H 3.250705 5.033352 1.907763 8.156679 4.390495 35 H 5.082882 6.124313 3.320606 10.941214 6.138535 36 H 6.896280 8.924540 3.349373 7.712751 8.196457 37 H 6.916073 9.122472 4.071978 5.633673 8.120482 38 H 8.100691 10.332475 5.833660 3.490685 9.141770 39 H 6.617757 8.672877 4.888203 3.492414 7.477094 40 H 5.113122 7.202259 2.520598 5.645557 6.203395 41 H 4.183829 4.542638 4.921151 10.694480 4.576754 42 H 7.116289 6.228520 8.275873 14.908417 7.115929 43 H 6.706933 6.081072 7.445289 14.692671 6.967133 44 H 3.259190 3.956117 4.080559 10.965847 4.116206 45 H 2.519568 4.185868 2.760092 9.209536 3.748489 46 H 5.634120 6.957468 2.985755 9.629464 6.661376 47 H 6.633652 7.914393 3.468599 10.539651 7.738002 48 H 6.077378 6.932102 4.175957 11.318648 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206683 4.782655 4.811811 3.912256 4.669376 18 C 6.668402 4.379657 4.264193 3.667535 4.343075 19 C 10.372462 8.959378 8.919463 8.913839 9.256538 20 C 7.384580 5.359484 5.276396 4.929843 5.474041 21 C 8.377982 6.405294 6.523209 6.142315 6.763306 22 C 9.257188 7.483832 7.588865 7.339883 7.878803 23 C 9.254692 7.671069 7.620578 7.537463 7.927699 24 C 8.365466 6.824774 6.588365 6.593485 6.867884 25 C 7.388002 5.626394 5.333133 5.231899 5.558179 26 C 3.299394 2.514436 1.523585 2.534723 2.994945 27 C 3.722111 3.582389 2.532631 3.619745 3.661445 28 C 4.383943 4.722565 3.806927 4.766821 4.654217 29 C 4.687379 5.081693 4.350804 5.121834 5.093485 30 C 4.352960 4.392765 3.848346 4.420318 4.634645 31 C 3.662052 3.108388 2.562023 3.123647 3.613934 32 H 3.130444 4.456585 5.211674 6.627658 7.626977 33 H 1.081165 2.856224 3.584151 4.860727 5.903603 34 H 4.393241 2.660800 1.921889 2.471305 3.063476 35 H 4.900340 2.736174 2.167519 1.093514 2.153953 36 H 8.125365 5.740525 5.871102 4.948549 5.668959 37 H 8.624047 6.561642 6.817085 6.309190 7.040481 38 H 10.097041 8.346890 8.551753 8.271213 8.857152 39 H 8.612292 7.279989 6.928626 7.069266 7.210607 40 H 6.834547 5.136137 4.614348 4.607180 4.787180 41 H 4.015226 3.823540 2.724450 3.859962 3.813351 42 H 5.519586 6.129676 5.434664 6.172694 6.057645 43 H 4.999102 5.073584 4.697649 5.095490 5.347855 44 H 2.719975 1.091225 2.188402 2.810803 4.221650 45 H 3.299901 1.091403 2.176379 2.732216 4.175422 46 H 6.066942 4.219815 2.782661 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227525 1.371097 0.000000 19 C 7.735163 6.607239 5.696088 0.000000 20 C 3.594633 2.534367 1.468798 4.227379 0.000000 21 C 4.719500 3.025826 2.501383 3.715934 1.402369 22 C 5.975375 4.403251 3.772268 2.451104 2.423350 23 C 6.322748 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942167 3.762423 2.451261 2.423766 25 C 4.157942 3.762354 2.485222 3.716717 1.401771 26 C 3.860733 6.240693 5.749565 10.282115 6.756338 27 C 4.868422 7.230355 6.545455 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983879 8.545987 12.899219 9.539434 30 C 5.869056 8.214326 7.959013 12.720563 9.088495 31 C 4.527720 6.852624 6.606901 11.480719 7.760640 32 H 6.766100 7.943253 7.057136 8.899275 7.152629 33 H 5.721522 7.617202 7.213860 11.286190 8.078248 34 H 2.424904 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261691 4.330301 9.796967 5.699566 36 H 3.489615 1.080623 2.215165 6.603761 2.939191 37 H 4.825996 2.737684 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407270 40 H 3.779523 4.033444 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748413 6.894349 42 H 7.638045 10.050785 9.622582 13.916735 10.609861 43 H 6.514817 8.776123 8.661962 13.615662 9.866207 44 H 3.377439 5.133840 5.001949 9.873154 6.122246 45 H 2.553700 3.920528 3.531735 8.119384 4.475512 46 H 2.763882 4.792070 4.182823 8.565714 5.078427 47 H 2.689414 4.480469 4.393007 9.429877 5.578904 48 H 3.434330 5.703752 5.399353 10.233996 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030455 9.070792 9.022840 7.913534 6.703392 27 C 8.694186 9.600970 9.353260 8.130375 7.046291 28 C 10.076954 10.983919 10.711871 9.467191 8.407659 29 C 10.839571 11.846185 11.700408 10.510409 9.369536 30 C 10.323227 11.429831 11.446945 10.351613 9.121675 31 C 8.969781 10.100260 10.178813 9.135861 7.874087 32 H 7.935257 8.383791 8.106392 7.335133 6.827040 33 H 9.098275 10.062491 10.118089 9.212536 8.154953 34 H 5.102228 5.996376 5.841030 4.723033 3.529141 35 H 6.800785 8.069997 8.397527 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286908 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245280 9.037412 8.658445 7.383494 6.400730 42 H 11.916887 12.912463 12.737794 11.527230 10.408338 43 H 11.054554 12.213359 12.313459 11.264004 10.001433 44 H 7.089090 8.246194 8.555602 7.777340 6.541456 45 H 5.419179 6.518039 6.812568 6.091488 4.901686 46 H 6.433532 7.420452 7.299719 6.144571 4.914770 47 H 6.773988 7.930214 8.086155 7.123699 5.812324 48 H 7.826128 8.928371 8.927830 7.816197 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619011 5.602838 6.421575 7.185126 7.198492 33 H 3.146043 3.667035 4.075616 4.067766 3.593445 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335698 9.140640 10.510402 11.159373 10.518582 38 H 10.050201 10.625935 12.011082 12.843957 12.381496 39 H 8.135170 8.166943 9.449424 10.585135 10.568380 40 H 5.882117 6.108427 7.447365 8.458337 8.302498 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732835 5.438464 5.221467 47 H 4.004153 4.723181 5.635487 5.956696 5.402648 48 H 2.662882 3.187415 3.923982 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464858 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431291 5.021867 4.968813 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850474 8.748181 8.540567 5.215073 5.204980 37 H 9.141759 8.398373 9.278473 5.632280 6.814807 38 H 11.035884 9.143859 10.905593 7.021011 8.939002 39 H 9.430077 7.381553 9.485081 5.010776 8.078677 40 H 7.114290 6.455471 7.563488 2.741005 5.624193 41 H 3.368866 5.263990 4.229890 3.170420 4.520192 42 H 3.389600 7.965434 4.834754 6.929699 6.060202 43 H 2.135722 7.988082 4.097726 6.552744 4.572316 44 H 2.805730 5.153781 2.678468 3.641383 2.557892 45 H 4.104093 4.597997 3.787168 2.554565 3.024513 46 H 4.246282 7.404451 6.242954 2.640672 3.062152 47 H 4.424728 8.586368 6.822053 3.872559 2.512546 48 H 3.062968 7.870797 5.724468 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305592 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301492 4.958979 4.305259 0.000000 40 H 4.763260 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802603 10.084142 7.318114 5.417726 42 H 11.087429 12.242513 13.915532 11.560462 9.476991 43 H 9.722766 11.166692 13.133782 11.533012 9.224018 44 H 6.024569 7.104060 9.055604 8.290689 6.096682 45 H 4.825734 5.525593 7.338781 6.660914 4.586970 46 H 5.803480 6.868644 8.445207 6.372350 4.036985 47 H 5.371164 6.958294 8.858488 7.543642 5.157189 48 H 6.700469 8.105877 9.917536 8.081714 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194098 6.082346 1.772483 0.000000 46 H 3.490573 6.393708 6.056787 4.762208 4.403497 47 H 4.891592 6.870747 5.982613 4.904773 4.822385 48 H 3.550470 5.129566 4.542699 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694598813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000046 -0.000005 0.000011 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3160 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2966 2786. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 0.000000552 0.000000103 2 9 0.000000261 0.000001016 0.000000602 3 9 -0.000000260 0.000000578 0.000000018 4 8 -0.000000109 0.000000046 -0.000000125 5 7 0.000000668 0.000000016 0.000000419 6 7 0.000000518 -0.000000528 0.000000117 7 7 0.000000768 -0.000000195 0.000000494 8 7 -0.000000201 -0.000000134 0.000000200 9 7 -0.000000356 -0.000001986 -0.000000970 10 6 0.000000748 -0.000000749 0.000000598 11 6 0.000000583 -0.000000196 0.000000642 12 6 0.000000434 0.000000215 0.000000424 13 6 0.000000094 0.000000369 0.000000162 14 6 -0.000000111 0.000000650 0.000000008 15 6 -0.000000430 0.000000692 -0.000000129 16 6 0.000000036 0.000000243 0.000000050 17 6 0.000000137 0.000000009 -0.000000100 18 6 -0.000000050 -0.000000142 -0.000000296 19 6 -0.000000566 -0.000001575 -0.000001061 20 6 -0.000000278 -0.000000513 -0.000000359 21 6 -0.000000110 -0.000000720 -0.000000542 22 6 -0.000000084 -0.000001131 -0.000000535 23 6 -0.000000341 -0.000001253 -0.000000720 24 6 -0.000000462 -0.000001093 -0.000000733 25 6 -0.000000417 -0.000000741 -0.000000453 26 6 0.000000032 0.000000560 0.000000274 27 6 -0.000000054 0.000000454 0.000000025 28 6 -0.000000086 0.000000652 0.000000183 29 6 0.000000003 0.000001008 0.000000386 30 6 0.000000194 0.000001102 0.000000452 31 6 0.000000158 0.000000897 0.000000438 32 1 0.000000829 -0.000000893 0.000000339 33 1 0.000000754 0.000000250 0.000000730 34 1 -0.000000133 -0.000000131 -0.000000116 35 1 -0.000000049 0.000000803 0.000000270 36 1 -0.000000026 0.000000035 -0.000000034 37 1 0.000000011 -0.000000590 -0.000000212 38 1 -0.000000096 -0.000001240 -0.000000530 39 1 -0.000000563 -0.000001216 -0.000000850 40 1 -0.000000449 -0.000000574 -0.000000545 41 1 -0.000000188 0.000000200 -0.000000104 42 1 0.000000016 0.000001154 0.000000425 43 1 0.000000262 0.000001347 0.000000705 44 1 0.000000490 0.000000377 0.000000525 45 1 0.000000382 -0.000000000 0.000000353 46 1 -0.000000580 0.000000512 -0.000000304 47 1 -0.000000603 0.000000901 -0.000000158 48 1 -0.000000471 0.000000962 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000057 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 4.96D-11 DEPred=-1.99D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-5.59138480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.539222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976213 6.694761 2 9 0 -1.996083 10.814592 2.800343 3 9 0 2.385682 9.362137 -0.037213 4 8 0 1.081146 8.426675 4.478196 5 7 0 1.112110 11.203154 5.091038 6 7 0 2.121028 10.930785 5.943334 7 7 0 2.693653 12.620108 4.554219 8 7 0 -0.489477 7.380928 6.490348 9 7 0 3.765175 4.212904 11.971178 10 6 0 3.042572 11.805255 5.581957 11 6 0 1.470600 12.207285 4.271787 12 6 0 -0.110446 10.433798 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365404 7.118357 3.455839 16 6 0 -1.475687 7.893880 5.808069 17 6 0 -2.183916 7.277333 8.050171 18 6 0 -0.864558 7.032006 7.769078 19 6 0 2.980335 4.693050 11.260708 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115274 6.360996 10.059325 22 6 0 0.815515 5.787437 10.908888 23 6 0 2.015227 5.282800 10.387687 24 6 0 2.268784 5.360767 9.012036 25 6 0 1.328237 5.933684 8.171148 26 6 0 0.068230 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721236 0.664972 29 6 0 0.334489 10.506840 0.054049 30 6 0 -0.784004 10.869556 0.796808 31 6 0 -0.896211 10.438667 2.108271 32 1 0 3.999153 11.859987 6.084378 33 1 0 0.817721 12.603257 3.506364 34 1 0 0.899807 7.981502 5.328986 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733925 7.069897 8.956927 37 1 0 -1.029151 6.767859 10.479559 38 1 0 0.623846 5.735046 11.975153 39 1 0 3.197258 4.970149 8.609483 40 1 0 1.519170 5.987827 7.105233 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457845 10.824868 -0.975035 43 1 0 -1.571149 11.482242 0.371400 44 1 0 -0.941240 11.084629 4.838259 45 1 0 -0.252085 10.109406 6.148108 46 1 0 -0.484086 6.498932 3.637842 47 1 0 -2.259484 6.516002 3.635497 48 1 0 -1.365071 7.426617 2.407473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440880 3.880609 5.595560 2.843479 0.000000 6 N 5.929244 5.180974 6.188508 3.081972 1.348521 7 N 7.626368 5.322555 5.638304 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342941 12.683793 13.138458 9.005813 10.160644 10 C 7.209984 5.840106 6.162418 4.059592 2.080916 11 C 6.591069 4.015300 5.244018 3.806218 1.344607 12 C 4.083913 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595231 2.956774 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520158 4.973995 5.918811 18 C 2.540692 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567877 12.239159 7.971784 9.161689 20 C 3.979761 7.629689 9.468515 4.746036 6.046889 21 C 4.695408 8.721512 10.825974 6.070211 7.045342 22 C 6.069392 9.946148 11.621576 6.956288 7.953951 23 C 6.759369 10.210735 11.200748 6.758590 7.995042 24 C 6.292596 9.301528 9.895127 5.600534 7.130611 25 C 4.977808 7.982475 8.958218 4.462506 6.107463 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601524 1.352775 4.066060 3.684372 3.676234 32 H 7.996727 6.915243 6.805616 4.783536 3.123007 33 H 6.773479 3.408120 5.051762 4.296242 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037768 6.842579 37 H 4.419286 8.733920 11.357546 6.574297 7.300205 38 H 6.766169 10.809392 12.671101 7.978619 8.805092 39 H 7.118207 9.740349 9.732089 5.787317 7.455042 40 H 4.921866 7.361164 7.946782 3.611256 5.605561 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363311 2.554621 4.507585 5.765148 5.436244 44 H 4.147543 2.310566 6.148627 3.359227 2.072243 45 H 3.493724 3.840097 6.765680 2.719870 2.043210 46 H 4.204662 4.648920 5.471704 2.621514 5.175841 47 H 3.462406 4.386882 6.570148 3.939622 5.954464 48 H 4.608776 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174315 11.262350 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949276 0.000000 11 C 2.201495 1.321381 5.661947 11.333836 2.085491 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294092 4.408520 2.965740 10.002560 4.286390 14 C 4.605999 5.890925 2.475703 10.044541 5.723481 15 C 5.733885 6.924713 3.169296 10.357389 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239040 7.363632 1.377528 6.858528 6.544698 19 C 8.241493 10.387369 6.482331 1.162447 9.101403 20 C 5.627293 7.864364 2.461130 5.389824 6.850487 21 C 6.544112 8.796178 3.730668 4.829842 7.723909 22 C 7.267401 9.518120 4.875009 3.508292 8.339670 23 C 7.187712 9.398175 5.085758 2.591224 8.166571 24 C 6.361121 8.529401 4.248289 3.509031 7.341363 25 C 5.528353 7.723653 2.867698 4.831147 6.642153 26 C 4.020010 4.364046 4.422004 11.336533 4.649140 27 C 4.392756 4.472597 5.178354 11.502849 4.771715 28 C 5.477245 5.047316 6.527625 12.816207 5.617892 29 C 6.168883 5.503007 7.202513 13.906876 6.291054 30 C 5.910134 5.410792 6.683837 13.779427 6.198054 31 C 4.904449 4.860913 5.358900 12.560478 5.426608 32 H 2.100159 2.150233 6.354100 9.653344 1.081882 33 H 3.230262 2.148814 6.155133 12.277565 3.145610 34 H 3.250703 5.033370 1.907764 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924533 3.349372 7.712744 8.196460 37 H 6.915990 9.122376 4.071966 5.633675 8.120393 38 H 8.100624 10.332398 5.833653 3.490685 9.141697 39 H 6.617840 8.672985 4.888210 3.492413 7.477199 40 H 5.113225 7.202377 2.520610 5.645557 6.203514 41 H 4.183806 4.542655 4.921153 10.694484 4.576744 42 H 7.116264 6.228513 8.275874 14.908418 7.115906 43 H 6.706916 6.081056 7.445289 14.692668 6.967113 44 H 3.259193 3.956112 4.080550 10.965833 4.116205 45 H 2.519575 4.185867 2.760086 9.209521 3.748493 46 H 5.634113 6.957483 2.985755 9.629467 6.661379 47 H 6.633649 7.914400 3.468602 10.539657 7.738004 48 H 6.077366 6.932107 4.175957 11.318650 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668398 4.379646 4.264189 3.667534 4.343079 19 C 10.372466 8.959367 8.919459 8.913839 9.256540 20 C 7.384576 5.359472 5.276392 4.929842 5.474045 21 C 8.377929 6.405247 6.523183 6.142307 6.763316 22 C 9.257143 7.483790 7.588843 7.339876 7.878813 23 C 9.254693 7.671058 7.620574 7.537462 7.927701 24 C 8.365517 6.824795 6.588381 6.593490 6.867879 25 C 7.388055 5.626421 5.333153 5.231906 5.558174 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856222 3.584167 4.860733 5.903619 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153952 36 H 8.125351 5.740515 5.871098 4.948550 5.668964 37 H 8.623952 6.561564 6.817042 6.309174 7.040494 38 H 10.096966 8.346830 8.551721 8.271204 8.857165 39 H 8.612380 7.280034 6.928657 7.069276 7.210598 40 H 6.834650 5.136200 4.614393 4.607193 4.787164 41 H 4.015251 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057648 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541040 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756335 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760636 32 H 6.766108 7.943262 7.057146 8.899290 7.152639 33 H 5.721521 7.617184 7.213851 11.286192 8.078241 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939187 37 H 4.825985 2.737695 2.728291 4.581595 2.162591 38 H 6.863055 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776119 8.661958 13.615659 9.866203 44 H 3.377431 5.133822 5.001933 9.873140 6.122230 45 H 2.553699 3.920517 3.531722 8.119368 4.475496 46 H 2.763881 4.792074 4.182826 8.565717 5.078431 47 H 2.689416 4.480478 4.393014 9.429883 5.578912 48 H 3.434330 5.703756 5.399356 10.233998 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070772 9.022838 7.913552 6.703413 27 C 8.694167 9.600953 9.353260 8.130395 7.046314 28 C 10.076935 10.983903 10.711872 9.467211 8.407681 29 C 10.839551 11.846167 11.700408 10.510428 9.369557 30 C 10.323204 11.429810 11.446943 10.351630 9.121694 31 C 8.969756 10.100238 10.178810 9.135877 7.874105 32 H 7.935214 8.383753 8.106406 7.335204 6.827113 33 H 9.098220 10.062444 10.118089 9.212583 8.155002 34 H 5.102209 5.996360 5.841028 4.723051 3.529164 35 H 6.800775 8.069988 8.397525 7.540879 6.166314 36 H 2.928336 4.248926 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037398 8.658448 7.383516 6.400755 42 H 11.916867 12.912446 12.737794 11.527250 10.408359 43 H 11.054530 12.213338 12.313455 11.264020 10.001451 44 H 7.089038 8.246149 8.555587 7.777356 6.541477 45 H 5.419125 6.517991 6.812552 6.091506 4.901711 46 H 6.433544 7.420464 7.299722 6.144564 4.914762 47 H 6.774012 7.930236 8.086162 7.123689 5.812312 48 H 7.826134 8.928377 8.927832 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602816 6.421547 7.185098 7.198468 33 H 3.146067 3.667074 4.075656 4.067794 3.593458 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335657 9.140603 10.510366 11.159335 10.518540 38 H 10.050170 10.625907 12.011055 12.843927 12.381464 39 H 8.135203 8.166980 9.449462 10.585171 10.568413 40 H 5.882160 6.108473 7.447407 8.458377 8.302537 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651564 4.732842 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021873 4.968834 0.000000 35 H 2.829145 7.117636 4.768024 3.475605 0.000000 36 H 7.850471 8.748191 8.540545 5.215073 5.204980 37 H 9.141716 8.398287 9.278376 5.632247 6.814788 38 H 11.035851 9.143787 10.905518 7.020987 8.938990 39 H 9.430108 7.381671 9.485166 5.010807 8.078688 40 H 7.114329 6.455596 7.563584 2.741059 5.624206 41 H 3.368866 5.263971 4.229933 3.170420 4.520192 42 H 3.389600 7.965403 4.834781 6.929700 6.060201 43 H 2.135722 7.988058 4.097728 6.552745 4.572316 44 H 2.805731 5.153783 2.678455 3.641382 2.557890 45 H 4.104095 4.598002 3.787162 2.554563 3.024519 46 H 4.246287 7.404450 6.242979 2.640671 3.062152 47 H 4.424730 8.586369 6.822063 3.872559 2.512544 48 H 3.062972 7.870787 5.724486 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763240 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802570 10.084118 7.318154 5.417775 42 H 11.087428 12.242475 13.915503 11.560497 9.477030 43 H 9.722762 11.166649 13.133749 11.533043 9.224054 44 H 6.024551 7.103978 9.055540 8.290727 6.096735 45 H 4.825723 5.525508 7.338715 6.660953 4.587030 46 H 5.803484 6.868661 8.445223 6.372337 4.036962 47 H 5.371174 6.958329 8.858519 7.543622 5.157156 48 H 6.700474 8.105885 9.917546 8.081708 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694980042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000049 0.000006 -0.000013 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3048 2475. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 0.000000438 0.000000227 2 9 0.000000329 0.000000981 0.000000602 3 9 -0.000000214 0.000000556 -0.000000011 4 8 -0.000000074 -0.000000016 -0.000000031 5 7 0.000000524 -0.000000254 0.000000504 6 7 0.000000503 -0.000000377 0.000000391 7 7 0.000000964 -0.000000414 0.000000622 8 7 -0.000000122 0.000000046 -0.000000339 9 7 -0.000000489 -0.000001937 -0.000001092 10 6 0.000000712 -0.000000549 0.000000273 11 6 0.000000707 0.000000038 0.000000593 12 6 0.000000396 0.000000179 0.000000343 13 6 0.000000021 0.000000281 0.000000163 14 6 -0.000000110 0.000000492 0.000000099 15 6 -0.000000489 0.000000778 -0.000000135 16 6 -0.000000214 0.000000403 0.000000006 17 6 -0.000000219 0.000000103 0.000000033 18 6 -0.000000221 -0.000000146 -0.000000175 19 6 -0.000000352 -0.000001637 -0.000000859 20 6 -0.000000170 -0.000000573 -0.000000395 21 6 -0.000000138 -0.000000767 -0.000000262 22 6 -0.000000268 -0.000001093 -0.000000523 23 6 -0.000000264 -0.000001330 -0.000000682 24 6 -0.000000378 -0.000001065 -0.000000721 25 6 -0.000000363 -0.000000666 -0.000000624 26 6 0.000000036 0.000000552 0.000000183 27 6 -0.000000118 0.000000451 0.000000113 28 6 -0.000000126 0.000000704 0.000000100 29 6 0.000000052 0.000000976 0.000000360 30 6 0.000000143 0.000001097 0.000000568 31 6 0.000000152 0.000000882 0.000000437 32 1 0.000000736 -0.000000924 0.000000329 33 1 0.000000733 0.000000279 0.000000691 34 1 -0.000000134 -0.000000071 -0.000000163 35 1 0.000000027 0.000000812 0.000000280 36 1 -0.000000084 0.000000022 -0.000000058 37 1 -0.000000002 -0.000000660 -0.000000216 38 1 -0.000000127 -0.000001274 -0.000000541 39 1 -0.000000519 -0.000001200 -0.000000887 40 1 -0.000000404 -0.000000566 -0.000000552 41 1 -0.000000207 0.000000210 -0.000000081 42 1 0.000000015 0.000001162 0.000000409 43 1 0.000000259 0.000001357 0.000000677 44 1 0.000000525 0.000000397 0.000000610 45 1 0.000000405 -0.000000009 0.000000313 46 1 -0.000000570 0.000000518 -0.000000310 47 1 -0.000000554 0.000000902 -0.000000183 48 1 -0.000000468 0.000000910 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000039 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -3.23D-11 DEPred=-2.54D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.77260098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 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0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.254097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976220 6.694766 2 9 0 -1.996084 10.814595 2.800341 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112116 11.203154 5.091037 6 7 0 2.121023 10.930790 5.943347 7 7 0 2.693677 12.620086 4.554211 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765181 4.212907 11.971175 10 6 0 3.042579 11.805245 5.581966 11 6 0 1.470624 12.207269 4.271773 12 6 0 -0.110444 10.433806 5.115695 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342379 4.378588 15 6 0 -1.365412 7.118364 3.455845 16 6 0 -1.475688 7.893889 5.808074 17 6 0 -2.183918 7.277336 8.050174 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980340 4.693053 11.260706 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115294 6.360954 10.059321 22 6 0 0.815497 5.787395 10.908882 23 6 0 2.015230 5.282802 10.387686 24 6 0 2.268805 5.360813 9.012041 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290384 1.977403 28 6 0 1.298767 9.721226 0.664968 29 6 0 0.334483 10.506831 0.054045 30 6 0 -0.784008 10.869551 0.796804 31 6 0 -0.896214 10.438667 2.108268 32 1 0 3.999155 11.859977 6.084395 33 1 0 0.817756 12.603235 3.506337 34 1 0 0.899804 7.981509 5.328989 35 1 0 -2.211591 8.976514 4.141973 36 1 0 -2.733928 7.069900 8.956929 37 1 0 -1.029188 6.767780 10.479553 38 1 0 0.623813 5.734969 11.975143 39 1 0 3.197295 4.970229 8.609491 40 1 0 1.519204 5.987904 7.105244 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457837 10.824856 -0.975040 43 1 0 -1.571152 11.482238 0.371396 44 1 0 -0.941234 11.084640 4.838252 45 1 0 -0.252088 10.109417 6.148105 46 1 0 -0.484094 6.498938 3.637846 47 1 0 -2.259492 6.516009 3.635506 48 1 0 -1.365082 7.426622 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880614 5.595564 2.843474 0.000000 6 N 5.929239 5.180980 6.188531 3.081978 1.348521 7 N 7.626373 5.322566 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683795 13.138454 9.005812 10.160640 10 C 7.209982 5.840115 6.162434 4.059587 2.080916 11 C 6.591078 4.015310 5.244003 3.806201 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806515 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069494 5.336441 19 C 8.183348 11.567879 12.239155 7.971784 9.161686 20 C 3.979761 7.629693 9.468514 4.746037 6.046890 21 C 4.695407 8.721530 10.825985 6.070225 7.045373 22 C 6.069392 9.946163 11.621585 6.956299 7.953977 23 C 6.759371 10.210738 11.200746 6.758590 7.995040 24 C 6.292598 9.301518 9.895111 5.600519 7.130579 25 C 4.977810 7.982464 8.958202 4.462488 6.107428 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945469 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676240 32 H 7.996721 6.915253 6.805641 4.783535 3.123007 33 H 6.773495 3.408131 5.051727 4.296220 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419284 8.733951 11.357569 6.574323 7.300262 38 H 6.766167 10.809415 12.671117 7.978637 8.805135 39 H 7.118210 9.740329 9.732062 5.787291 7.454988 40 H 4.921870 7.361140 7.946753 3.611218 5.605495 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147556 2.310565 6.148625 3.359227 2.072243 45 H 3.493727 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462400 4.386881 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877589 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428826 0.000000 9 N 9.174307 11.262332 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949259 0.000000 11 C 2.201495 1.321381 5.661941 11.333826 2.085490 12 C 2.431347 3.599747 3.369475 10.035819 3.469843 13 C 3.294097 4.408515 2.965741 10.002561 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733889 6.924707 3.169296 10.357389 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034779 2.305407 7.756078 7.342362 18 C 5.239035 7.363629 1.377528 6.858529 6.544691 19 C 8.241486 10.387353 6.482332 1.162447 9.101387 20 C 5.627288 7.864358 2.461130 5.389824 6.850478 21 C 6.544139 8.796209 3.730673 4.829842 7.723936 22 C 7.267424 9.518144 4.875012 3.508292 8.339692 23 C 7.187705 9.398162 5.085759 2.591224 8.166557 24 C 6.361082 8.529350 4.248287 3.509031 7.341312 25 C 5.528311 7.723602 2.867694 4.831147 6.642101 26 C 4.020023 4.364045 4.422004 11.336533 4.649148 27 C 4.392775 4.472591 5.178353 11.502847 4.771726 28 C 5.477266 5.047314 6.527624 12.816205 5.617908 29 C 6.168902 5.503012 7.202512 13.906875 6.291071 30 C 5.910149 5.410801 6.683837 13.779427 6.198069 31 C 4.904461 4.860920 5.358900 12.560478 5.426620 32 H 2.100158 2.150233 6.354089 9.653321 1.081882 33 H 3.230263 2.148814 6.155129 12.277557 3.145609 34 H 3.250703 5.033354 1.907762 8.156677 4.390495 35 H 5.082882 6.124313 3.320606 10.941214 6.138534 36 H 6.896281 8.924538 3.349373 7.712749 8.196457 37 H 6.916042 9.122439 4.071974 5.633674 8.120450 38 H 8.100664 10.332445 5.833657 3.490685 9.141740 39 H 6.617777 8.672902 4.888206 3.492413 7.477118 40 H 5.113150 7.202290 2.520602 5.645557 6.203427 41 H 4.183824 4.542642 4.921151 10.694481 4.576752 42 H 7.116284 6.228519 8.275873 14.908416 7.115924 43 H 6.706929 6.081070 7.445289 14.692669 6.967129 44 H 3.259191 3.956116 4.080557 10.965840 4.116206 45 H 2.519570 4.185868 2.760089 9.209529 3.748490 46 H 5.634118 6.957471 2.985756 9.629467 6.661376 47 H 6.633651 7.914395 3.468600 10.539655 7.738002 48 H 6.077375 6.932103 4.175958 11.318651 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782652 4.811811 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372457 8.959372 8.919460 8.913839 9.256540 20 C 7.384575 5.359480 5.276394 4.929843 5.474043 21 C 8.377962 6.405278 6.523200 6.142312 6.763310 22 C 9.257170 7.483817 7.588857 7.339881 7.878807 23 C 9.254686 7.671063 7.620575 7.537463 7.927701 24 C 8.365476 6.824778 6.588369 6.593487 6.867884 25 C 7.388014 5.626401 5.333139 5.231901 5.558179 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420318 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393244 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740523 5.871101 4.948550 5.668960 37 H 8.624015 6.561616 6.817071 6.309185 7.040485 38 H 10.097013 8.346870 8.551742 8.271210 8.857157 39 H 8.612313 7.280001 6.928635 7.069269 7.210606 40 H 6.834575 5.136156 4.614361 4.607185 4.787177 41 H 4.015232 3.823539 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715934 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282114 6.756337 27 C 4.868423 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214326 7.959012 12.720562 9.088494 31 C 4.527720 6.852623 6.606899 11.480717 7.760639 32 H 6.766101 7.943254 7.057135 8.899268 7.152626 33 H 5.721522 7.617198 7.213856 11.286185 8.078243 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737687 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776123 8.661961 13.615660 9.866205 44 H 3.377438 5.133836 5.001945 9.873147 6.122241 45 H 2.553699 3.920525 3.531730 8.119376 4.475506 46 H 2.763882 4.792071 4.182825 8.565717 5.078429 47 H 2.689415 4.480471 4.393010 9.429881 5.578908 48 H 3.434330 5.703753 5.399355 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030447 9.070785 9.022839 7.913539 6.703398 27 C 8.694180 9.600964 9.353259 8.130381 7.046298 28 C 10.076948 10.983914 10.711871 9.467197 8.407666 29 C 10.839564 11.846179 11.700407 10.510414 9.369542 30 C 10.323220 11.429823 11.446944 10.351618 9.121681 31 C 8.969773 10.100252 10.178811 9.135865 7.874092 32 H 7.935237 8.383771 8.106386 7.335146 6.827055 33 H 9.098256 10.062473 10.118085 9.212546 8.154964 34 H 5.102222 5.996370 5.841028 4.723038 3.529147 35 H 6.800781 8.069994 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245274 9.037407 8.658445 7.383500 6.400737 42 H 11.916880 12.912457 12.737793 11.527236 10.408344 43 H 11.054546 12.213352 12.313457 11.264008 10.001438 44 H 7.089073 8.246179 8.555596 7.777343 6.541461 45 H 5.419161 6.518022 6.812561 6.091492 4.901692 46 H 6.433537 7.420458 7.299722 6.144571 4.914770 47 H 6.773996 7.930222 8.086159 7.123698 5.812322 48 H 7.826131 8.928374 8.927832 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421569 7.185120 7.198487 33 H 3.146049 3.667044 4.075625 4.067773 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335684 9.140628 10.510390 11.159361 10.518568 38 H 10.050191 10.625926 12.011073 12.843947 12.381485 39 H 8.135180 8.166954 9.449435 10.585146 10.568390 40 H 5.882131 6.108441 7.447378 8.458349 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732836 5.438466 5.221469 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021866 4.968817 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850474 8.748182 8.540563 5.215073 5.204980 37 H 9.141745 8.398340 9.278442 5.632270 6.814800 38 H 11.035872 9.143827 10.905566 7.021003 8.938998 39 H 9.430086 7.381580 9.485102 5.010785 8.078681 40 H 7.114302 6.455504 7.563515 2.741021 5.624197 41 H 3.368866 5.263985 4.229900 3.170420 4.520192 42 H 3.389600 7.965428 4.834761 6.929700 6.060202 43 H 2.135722 7.988077 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242960 2.640673 3.062152 47 H 4.424729 8.586368 6.822056 3.872559 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305601 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802593 10.084134 7.318126 5.417741 42 H 11.087429 12.242501 13.915522 11.560472 9.477003 43 H 9.722765 11.166678 13.133771 11.533021 9.224030 44 H 6.024566 7.104034 9.055582 8.290699 6.096698 45 H 4.825732 5.525565 7.338758 6.660924 4.586988 46 H 5.803481 6.868651 8.445213 6.372348 4.036980 47 H 5.371166 6.958305 8.858499 7.543638 5.157181 48 H 6.700470 8.105880 9.917540 8.081714 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194098 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695667524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000031 -0.000005 0.000010 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000528 0.000000072 2 9 0.000000284 0.000001006 0.000000591 3 9 -0.000000246 0.000000572 0.000000007 4 8 -0.000000116 0.000000051 -0.000000106 5 7 0.000000588 0.000000060 0.000000352 6 7 0.000000638 -0.000000592 0.000000304 7 7 0.000000643 -0.000000323 0.000000527 8 7 -0.000000206 -0.000000038 -0.000000038 9 7 -0.000000411 -0.000001960 -0.000001017 10 6 0.000000737 -0.000000652 0.000000484 11 6 0.000000753 -0.000000031 0.000000564 12 6 0.000000364 0.000000124 0.000000408 13 6 0.000000063 0.000000334 0.000000139 14 6 -0.000000134 0.000000606 0.000000111 15 6 -0.000000437 0.000000717 -0.000000124 16 6 -0.000000102 0.000000307 -0.000000008 17 6 0.000000014 0.000000062 -0.000000095 18 6 -0.000000094 -0.000000197 -0.000000149 19 6 -0.000000461 -0.000001627 -0.000000967 20 6 -0.000000240 -0.000000522 -0.000000357 21 6 -0.000000096 -0.000000743 -0.000000400 22 6 -0.000000100 -0.000001125 -0.000000568 23 6 -0.000000384 -0.000001233 -0.000000761 24 6 -0.000000459 -0.000001089 -0.000000697 25 6 -0.000000326 -0.000000773 -0.000000488 26 6 0.000000049 0.000000566 0.000000257 27 6 -0.000000085 0.000000460 0.000000058 28 6 -0.000000074 0.000000645 0.000000179 29 6 0.000000004 0.000001010 0.000000365 30 6 0.000000161 0.000001108 0.000000491 31 6 0.000000169 0.000000890 0.000000454 32 1 0.000000803 -0.000000909 0.000000349 33 1 0.000000763 0.000000227 0.000000756 34 1 -0.000000119 -0.000000120 -0.000000127 35 1 -0.000000010 0.000000780 0.000000278 36 1 -0.000000041 0.000000021 -0.000000007 37 1 -0.000000014 -0.000000597 -0.000000221 38 1 -0.000000109 -0.000001248 -0.000000542 39 1 -0.000000562 -0.000001205 -0.000000862 40 1 -0.000000445 -0.000000561 -0.000000576 41 1 -0.000000190 0.000000204 -0.000000103 42 1 0.000000017 0.000001157 0.000000415 43 1 0.000000262 0.000001349 0.000000695 44 1 0.000000506 0.000000390 0.000000542 45 1 0.000000395 0.000000011 0.000000360 46 1 -0.000000587 0.000000510 -0.000000314 47 1 -0.000000585 0.000000901 -0.000000170 48 1 -0.000000470 0.000000945 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000033 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -4.09D-12 DEPred=-1.25D-11 R= 3.26D-01 Trust test= 3.26D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.23609279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56238 0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57519 0.00000 0.00000 0.00001 0.00001 2.57521 D16 0.53494 0.00000 0.00000 0.00001 0.00001 0.53496 D17 1.53884 0.00000 0.00000 0.00002 0.00002 1.53885 D18 -0.60677 0.00000 0.00000 0.00002 0.00002 -0.60675 D19 -2.64702 0.00000 0.00000 0.00002 0.00002 -2.64700 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92598 0.00000 0.00000 0.00001 0.00001 0.92598 D31 3.04229 0.00000 0.00000 0.00001 0.00001 3.04230 D32 -1.12734 0.00000 0.00000 0.00001 0.00001 -1.12733 D33 3.05457 0.00000 0.00000 0.00001 0.00001 3.05457 D34 -1.11230 0.00000 0.00000 0.00001 0.00001 -1.11229 D35 1.00126 0.00000 0.00000 0.00001 0.00001 1.00126 D36 -1.14023 -0.00000 0.00000 0.00001 0.00001 -1.14022 D37 0.97609 -0.00000 0.00000 0.00000 0.00000 0.97610 D38 3.08965 0.00000 0.00000 0.00001 0.00001 3.08965 D39 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D40 1.07467 0.00000 0.00000 0.00000 0.00000 1.07467 D41 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13903 D42 3.11896 0.00000 0.00000 0.00000 0.00000 3.11896 D43 -1.03592 0.00000 0.00000 0.00000 0.00000 -1.03592 D44 1.02844 0.00000 0.00000 0.00000 0.00000 1.02844 D45 1.01282 0.00000 0.00000 0.00000 0.00000 1.01283 D46 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D47 -1.07770 -0.00000 0.00000 0.00000 0.00000 -1.07770 D48 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0.00000 0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.067945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976216 6.694762 2 9 0 -1.996082 10.814591 2.800343 3 9 0 2.385682 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112109 11.203155 5.091037 6 7 0 2.121027 10.930787 5.943334 7 7 0 2.693653 12.620109 4.554217 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765174 4.212900 11.971177 10 6 0 3.042572 11.805257 5.581956 11 6 0 1.470601 12.207285 4.271785 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342372 4.378584 15 6 0 -1.365404 7.118357 3.455841 16 6 0 -1.475687 7.893882 5.808070 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980335 4.693047 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360992 10.059325 22 6 0 0.815513 5.787433 10.908887 23 6 0 2.015226 5.282798 10.387687 24 6 0 2.268785 5.360768 9.012036 25 6 0 1.328239 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506839 0.054049 30 6 0 -0.784004 10.869555 0.796807 31 6 0 -0.896211 10.438667 2.108271 32 1 0 3.999153 11.859990 6.084377 33 1 0 0.817722 12.603256 3.506361 34 1 0 0.899807 7.981503 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733925 7.069900 8.956928 37 1 0 -1.029154 6.767853 10.479559 38 1 0 0.623843 5.735038 11.975153 39 1 0 3.197259 4.970153 8.609483 40 1 0 1.519172 5.987832 7.105234 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457844 10.824867 -0.975035 43 1 0 -1.571149 11.482241 0.371399 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109407 6.148107 46 1 0 -0.484086 6.498932 3.637844 47 1 0 -2.259483 6.516002 3.635498 48 1 0 -1.365071 7.426617 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880608 5.595560 2.843479 0.000000 6 N 5.929243 5.180974 6.188510 3.081973 1.348521 7 N 7.626367 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683793 13.138457 9.005813 10.160647 10 C 7.209983 5.840105 6.162419 4.059592 2.080916 11 C 6.591068 4.015299 5.244017 3.806217 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595231 2.956774 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239158 7.971785 9.161691 20 C 3.979761 7.629690 9.468515 4.746037 6.046891 21 C 4.695408 8.721514 10.825975 6.070212 7.045346 22 C 6.069393 9.946150 11.621577 6.956289 7.953955 23 C 6.759370 10.210736 11.200748 6.758591 7.995044 24 C 6.292596 9.301527 9.895126 5.600534 7.130611 25 C 4.977808 7.982475 8.958217 4.462505 6.107462 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996726 6.915243 6.805617 4.783537 3.123007 33 H 6.773479 3.408119 5.051760 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733923 11.357548 6.574299 7.300211 38 H 6.766169 10.809394 12.671102 7.978621 8.805098 39 H 7.118208 9.740348 9.732087 5.787315 7.455041 40 H 4.921866 7.361162 7.946780 3.611253 5.605558 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363311 2.554621 4.507585 5.765148 5.436244 44 H 4.147542 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840097 6.765679 2.719870 2.043210 46 H 4.204662 4.648920 5.471704 2.621514 5.175841 47 H 3.462407 4.386882 6.570148 3.939622 5.954464 48 H 4.608777 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174318 11.262354 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949280 0.000000 11 C 2.201495 1.321381 5.661948 11.333839 2.085491 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294092 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924713 3.169295 10.357387 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239041 7.363633 1.377528 6.858528 6.544699 19 C 8.241497 10.387372 6.482331 1.162447 9.101407 20 C 5.627295 7.864366 2.461130 5.389824 6.850489 21 C 6.544116 8.796183 3.730669 4.829842 7.723914 22 C 7.267406 9.518125 4.875009 3.508292 8.339676 23 C 7.187715 9.398178 5.085758 2.591224 8.166575 24 C 6.361122 8.529401 4.248289 3.509031 7.341364 25 C 5.528353 7.723652 2.867697 4.831147 6.642153 26 C 4.020010 4.364045 4.422004 11.336534 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047315 6.527625 12.816207 5.617893 29 C 6.168884 5.503006 7.202513 13.906876 6.291054 30 C 5.910135 5.410791 6.683837 13.779427 6.198054 31 C 4.904449 4.860912 5.358900 12.560478 5.426608 32 H 2.100159 2.150233 6.354101 9.653349 1.081882 33 H 3.230263 2.148814 6.155133 12.277568 3.145609 34 H 3.250704 5.033370 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924533 3.349372 7.712745 8.196460 37 H 6.915996 9.122383 4.071967 5.633675 8.120400 38 H 8.100630 10.332405 5.833653 3.490685 9.141704 39 H 6.617839 8.672983 4.888210 3.492413 7.477198 40 H 5.113223 7.202374 2.520610 5.645557 6.203511 41 H 4.183807 4.542654 4.921153 10.694484 4.576745 42 H 7.116265 6.228512 8.275874 14.908418 7.115906 43 H 6.706916 6.081056 7.445289 14.692669 6.967113 44 H 3.259193 3.956112 4.080551 10.965835 4.116205 45 H 2.519575 4.185867 2.760087 9.209523 3.748493 46 H 5.634114 6.957483 2.985755 9.629465 6.661379 47 H 6.633650 7.914400 3.468601 10.539655 7.738004 48 H 6.077367 6.932106 4.175957 11.318649 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372468 8.959369 8.919460 8.913839 9.256539 20 C 7.384578 5.359474 5.276392 4.929842 5.474044 21 C 8.377933 6.405250 6.523185 6.142307 6.763315 22 C 9.257147 7.483793 7.588844 7.339877 7.878811 23 C 9.254696 7.671059 7.620574 7.537462 7.927700 24 C 8.365517 6.824795 6.588381 6.593490 6.867879 25 C 7.388054 5.626420 5.333153 5.231905 5.558173 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871098 4.948550 5.668964 37 H 8.623958 6.561569 6.817044 6.309175 7.040493 38 H 10.096972 8.346835 8.551723 8.271205 8.857164 39 H 8.612379 7.280033 6.928656 7.069275 7.210597 40 H 6.834646 5.136198 4.614391 4.607192 4.787164 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762421 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214323 7.959010 12.720562 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766108 7.943262 7.057147 8.899295 7.152642 33 H 5.721520 7.617184 7.213851 11.286195 8.078243 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776119 8.661958 13.615659 9.866203 44 H 3.377431 5.133822 5.001934 9.873141 6.122231 45 H 2.553699 3.920517 3.531723 8.119370 4.475497 46 H 2.763881 4.792074 4.182826 8.565715 5.078429 47 H 2.689416 4.480478 4.393014 9.429882 5.578911 48 H 3.434330 5.703756 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022838 7.913551 6.703412 27 C 8.694168 9.600954 9.353260 8.130394 7.046313 28 C 10.076936 10.983904 10.711872 9.467210 8.407680 29 C 10.839552 11.846168 11.700408 10.510427 9.369555 30 C 10.323206 11.429811 11.446943 10.351629 9.121693 31 C 8.969758 10.100240 10.178810 9.135876 7.874104 32 H 7.935219 8.383759 8.106410 7.335205 6.827113 33 H 9.098224 10.062448 10.118091 9.212582 8.155001 34 H 5.102210 5.996361 5.841028 4.723050 3.529163 35 H 6.800776 8.069989 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400753 42 H 11.916868 12.912447 12.737794 11.527249 10.408357 43 H 11.054531 12.213339 12.313456 11.264019 10.001450 44 H 7.089041 8.246151 8.555588 7.777356 6.541476 45 H 5.419129 6.517995 6.812553 6.091506 4.901710 46 H 6.433543 7.420462 7.299720 6.144563 4.914761 47 H 6.774010 7.930234 8.086160 7.123688 5.812311 48 H 7.826134 8.928376 8.927831 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185098 7.198468 33 H 3.146066 3.667072 4.075654 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050172 10.625909 12.011057 12.843929 12.381466 39 H 8.135202 8.166978 9.449460 10.585169 10.568411 40 H 5.882158 6.108471 7.447405 8.458375 8.302535 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651564 4.732842 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968833 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850471 8.748191 8.540545 5.215073 5.204980 37 H 9.141719 8.398294 9.278382 5.632249 6.814790 38 H 11.035853 9.143794 10.905523 7.020989 8.938991 39 H 9.430107 7.381670 9.485164 5.010806 8.078687 40 H 7.114327 6.455594 7.563581 2.741057 5.624205 41 H 3.368866 5.263972 4.229932 3.170420 4.520192 42 H 3.389600 7.965403 4.834779 6.929700 6.060201 43 H 2.135722 7.988058 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724485 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318152 5.417773 42 H 11.087428 12.242477 13.915504 11.560495 9.477028 43 H 9.722762 11.166652 13.133751 11.533041 9.224052 44 H 6.024551 7.103982 9.055544 8.290726 6.096733 45 H 4.825723 5.525513 7.338720 6.660952 4.587028 46 H 5.803485 6.868660 8.445221 6.372336 4.036961 47 H 5.371174 6.958327 8.858516 7.543621 5.157157 48 H 6.700474 8.105885 9.917544 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694647737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3124 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2605 2513. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 0.000000460 0.000000209 2 9 0.000000324 0.000000988 0.000000596 3 9 -0.000000215 0.000000556 -0.000000012 4 8 -0.000000083 -0.000000001 -0.000000038 5 7 0.000000575 -0.000000262 0.000000554 6 7 0.000000432 -0.000000325 0.000000255 7 7 0.000001033 -0.000000315 0.000000571 8 7 -0.000000136 0.000000024 -0.000000270 9 7 -0.000000428 -0.000001967 -0.000001037 10 6 0.000000693 -0.000000641 0.000000382 11 6 0.000000619 -0.000000093 0.000000637 12 6 0.000000450 0.000000210 0.000000364 13 6 0.000000035 0.000000329 0.000000157 14 6 -0.000000115 0.000000524 0.000000094 15 6 -0.000000478 0.000000767 -0.000000137 16 6 -0.000000147 0.000000335 0.000000089 17 6 -0.000000173 0.000000086 0.000000002 18 6 -0.000000202 -0.000000119 -0.000000258 19 6 -0.000000617 -0.000001486 -0.000001101 20 6 -0.000000186 -0.000000561 -0.000000401 21 6 -0.000000126 -0.000000785 -0.000000223 22 6 -0.000000081 -0.000001175 -0.000000583 23 6 -0.000000205 -0.000001359 -0.000000623 24 6 -0.000000413 -0.000001078 -0.000000539 25 6 -0.000000301 -0.000000703 -0.000000609 26 6 0.000000040 0.000000546 0.000000190 27 6 -0.000000125 0.000000454 0.000000112 28 6 -0.000000117 0.000000691 0.000000124 29 6 0.000000041 0.000000985 0.000000353 30 6 0.000000137 0.000001101 0.000000560 31 6 0.000000162 0.000000877 0.000000446 32 1 0.000000766 -0.000000907 0.000000331 33 1 0.000000728 0.000000288 0.000000665 34 1 -0.000000132 -0.000000085 -0.000000156 35 1 0.000000015 0.000000808 0.000000272 36 1 -0.000000076 0.000000025 -0.000000050 37 1 -0.000000025 -0.000000657 -0.000000229 38 1 -0.000000149 -0.000001275 -0.000000572 39 1 -0.000000546 -0.000001166 -0.000000892 40 1 -0.000000417 -0.000000541 -0.000000554 41 1 -0.000000204 0.000000209 -0.000000089 42 1 0.000000015 0.000001161 0.000000409 43 1 0.000000261 0.000001356 0.000000678 44 1 0.000000514 0.000000394 0.000000600 45 1 0.000000402 -0.000000005 0.000000293 46 1 -0.000000573 0.000000517 -0.000000309 47 1 -0.000000566 0.000000898 -0.000000180 48 1 -0.000000469 0.000000917 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000051 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.05D-11 DEPred=-1.07D-11 R=-9.79D-01 Trust test=-9.79D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.40791596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.567411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976219 6.694768 2 9 0 -1.996084 10.814599 2.800342 3 9 0 2.385667 9.362115 -0.037221 4 8 0 1.081141 8.426680 4.478197 5 7 0 1.112120 11.203152 5.091037 6 7 0 2.121022 10.930789 5.943354 7 7 0 2.693691 12.620072 4.554208 8 7 0 -0.489479 7.380940 6.490354 9 7 0 3.765184 4.212913 11.971174 10 6 0 3.042584 11.805238 5.581971 11 6 0 1.470637 12.207259 4.271767 12 6 0 -0.110443 10.433809 5.115694 13 6 0 -0.055381 9.193671 4.183585 14 6 0 -1.352722 8.342382 4.378590 15 6 0 -1.365418 7.118367 3.455847 16 6 0 -1.475690 7.893893 5.808076 17 6 0 -2.183920 7.277334 8.050174 18 6 0 -0.864560 7.032011 7.769082 19 6 0 2.980342 4.693058 11.260705 20 6 0 0.123024 6.437693 8.679483 21 6 0 -0.115304 6.360932 10.059319 22 6 0 0.815488 5.787375 10.908879 23 6 0 2.015232 5.282806 10.387686 24 6 0 2.268817 5.360838 9.012044 25 6 0 1.328267 5.933753 8.171158 26 6 0 0.068225 9.646935 2.734245 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298762 9.721221 0.664965 29 6 0 0.334480 10.506827 0.054043 30 6 0 -0.784010 10.869551 0.796803 31 6 0 -0.896216 10.438668 2.108268 32 1 0 3.999158 11.859969 6.084404 33 1 0 0.817775 12.603223 3.506325 34 1 0 0.899802 7.981511 5.328989 35 1 0 -2.211593 8.976519 4.141976 36 1 0 -2.733930 7.069897 8.956929 37 1 0 -1.029207 6.767739 10.479549 38 1 0 0.623795 5.734931 11.975138 39 1 0 3.197315 4.970273 8.609496 40 1 0 1.519223 5.987945 7.105249 41 1 0 1.957968 8.676785 2.422369 42 1 0 0.457833 10.824851 -0.975043 43 1 0 -1.571154 11.482239 0.371395 44 1 0 -0.941231 11.084646 4.838250 45 1 0 -0.252089 10.109421 6.148103 46 1 0 -0.484099 6.498941 3.637846 47 1 0 -2.259497 6.516014 3.635510 48 1 0 -1.365089 7.426626 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440888 3.880617 5.595566 2.843471 0.000000 6 N 5.929239 5.180983 6.188542 3.081980 1.348521 7 N 7.626378 5.322572 5.638296 4.493399 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374073 9 N 9.342943 12.683794 13.138451 9.005811 10.160634 10 C 7.209983 5.840119 6.162443 4.059585 2.080916 11 C 6.591085 4.015314 5.243997 3.806193 1.344607 12 C 4.083924 3.010232 5.825085 2.419678 1.444700 13 C 4.031224 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973996 5.918819 18 C 2.540691 6.346393 8.771074 4.069494 5.336442 19 C 8.183348 11.567879 12.239153 7.971782 9.161680 20 C 3.979761 7.629694 9.468513 4.746037 6.046889 21 C 4.695407 8.721538 10.825990 6.070232 7.045388 22 C 6.069392 9.946170 11.621589 6.956305 7.953988 23 C 6.759371 10.210738 11.200744 6.758589 7.995036 24 C 6.292599 9.301512 9.895103 5.600511 7.130559 25 C 4.977811 7.982458 8.958194 4.462479 6.107408 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032856 4.671302 29 C 7.834920 3.615025 2.350759 4.945469 5.144016 30 C 6.921818 2.342287 3.607605 4.795735 4.706065 31 C 5.601528 1.352774 4.066060 3.684372 3.676242 32 H 7.996720 6.915257 6.805653 4.783534 3.123007 33 H 6.773505 3.408136 5.051711 4.296209 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243671 10.599966 6.037770 6.842589 37 H 4.419283 8.733966 11.357580 6.574335 7.300291 38 H 6.766166 10.809425 12.671125 7.978646 8.805155 39 H 7.118211 9.740318 9.732048 5.787276 7.454956 40 H 4.921873 7.361127 7.946737 3.611197 5.605459 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112980 43 H 7.363316 2.554622 4.507585 5.765148 5.436255 44 H 4.147564 2.310565 6.148624 3.359227 2.072244 45 H 3.493731 3.840092 6.765682 2.719872 2.043209 46 H 4.204657 4.648916 5.471695 2.621516 5.175836 47 H 3.462395 4.386881 6.570144 3.939623 5.954463 48 H 4.608770 3.468552 4.877587 3.357383 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428821 0.000000 9 N 9.174298 11.262318 7.627447 0.000000 10 C 1.320809 1.357195 5.733676 9.949244 0.000000 11 C 2.201494 1.321381 5.661938 11.333816 2.085491 12 C 2.431346 3.599747 3.369475 10.035818 3.469843 13 C 3.294100 4.408512 2.965740 10.002560 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169297 10.357390 6.776255 16 C 4.709286 6.425939 1.304314 8.888203 5.980346 17 C 6.026520 8.034782 2.305407 7.756078 7.342362 18 C 5.239032 7.363627 1.377528 6.858529 6.544687 19 C 8.241477 10.387339 6.482332 1.162447 9.101373 20 C 5.627283 7.864353 2.461131 5.389824 6.850471 21 C 6.544151 8.796223 3.730675 4.829841 7.723948 22 C 7.267433 9.518154 4.875014 3.508291 8.339700 23 C 7.187697 9.398151 5.085759 2.591224 8.166546 24 C 6.361058 8.529320 4.248286 3.509031 7.341281 25 C 5.528286 7.723573 2.867692 4.831147 6.642071 26 C 4.020029 4.364044 4.422004 11.336532 4.649153 27 C 4.392784 4.472588 5.178352 11.502845 4.771731 28 C 5.477276 5.047313 6.527624 12.816203 5.617916 29 C 6.168911 5.503015 7.202512 13.906873 6.291080 30 C 5.910156 5.410806 6.683837 13.779426 6.198077 31 C 4.904466 4.860924 5.358900 12.560477 5.426626 32 H 2.100158 2.150233 6.354082 9.653303 1.081882 33 H 3.230262 2.148814 6.155126 12.277548 3.145609 34 H 3.250702 5.033346 1.907762 8.156676 4.390490 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896280 8.924543 3.349373 7.712750 8.196457 37 H 6.916068 9.122470 4.071978 5.633673 8.120478 38 H 8.100682 10.332466 5.833659 3.490685 9.141759 39 H 6.617739 8.672855 4.888203 3.492413 7.477071 40 H 5.113108 7.202242 2.520599 5.645556 6.203378 41 H 4.183833 4.542636 4.921150 10.694478 4.576756 42 H 7.116293 6.228523 8.275873 14.908415 7.115934 43 H 6.706936 6.081077 7.445289 14.692668 6.967137 44 H 3.259189 3.956118 4.080559 10.965841 4.116206 45 H 2.519567 4.185868 2.760090 9.209530 3.748489 46 H 5.634119 6.957465 2.985758 9.629470 6.661374 47 H 6.633651 7.914392 3.468601 10.539656 7.738001 48 H 6.077379 6.932101 4.175959 11.318652 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206685 4.782658 4.811812 3.912256 4.669375 18 C 6.668400 4.379657 4.264192 3.667535 4.343076 19 C 10.372448 8.959371 8.919459 8.913839 9.256542 20 C 7.384573 5.359482 5.276395 4.929843 5.474043 21 C 8.377977 6.405293 6.523208 6.142315 6.763308 22 C 9.257181 7.483829 7.588863 7.339883 7.878806 23 C 9.254680 7.671064 7.620575 7.537464 7.927702 24 C 8.365453 6.824768 6.588362 6.593485 6.867889 25 C 7.387990 5.626389 5.333131 5.231900 5.558184 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722109 3.582389 2.532631 3.619745 3.661444 28 C 4.383942 4.722565 3.806927 4.766820 4.654216 29 C 4.687379 5.081693 4.350803 5.121834 5.093484 30 C 4.352962 4.392765 3.848346 4.420318 4.634644 31 C 3.662054 3.108387 2.562023 3.123647 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393236 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125368 5.740529 5.871103 4.948549 5.668957 37 H 8.624046 6.561642 6.817085 6.309189 7.040481 38 H 10.097034 8.346888 8.551752 8.271213 8.857154 39 H 8.612275 7.279982 6.928622 7.069266 7.210613 40 H 6.834534 5.136131 4.614345 4.607181 4.787185 41 H 4.015223 3.823540 2.724450 3.859961 3.813350 42 H 5.519587 6.129676 5.434664 6.172693 6.057644 43 H 4.999105 5.073584 4.697649 5.095491 5.347854 44 H 2.719976 1.091225 2.188402 2.810805 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066939 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594633 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942167 3.762423 2.451260 2.423766 25 C 4.157942 3.762354 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513785 7.360892 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539434 30 C 5.869056 8.214327 7.959013 12.720561 9.088494 31 C 4.527720 6.852625 6.606900 11.480716 7.760639 32 H 6.766097 7.943251 7.057129 8.899252 7.152617 33 H 5.721523 7.617206 7.213859 11.286178 8.078243 34 H 2.424904 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603761 2.939191 37 H 4.825995 2.737683 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407269 40 H 3.779524 4.033444 2.685734 4.591232 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916733 10.609860 43 H 6.514817 8.776125 8.661962 13.615659 9.866206 44 H 3.377442 5.133844 5.001951 9.873148 6.122245 45 H 2.553700 3.920531 3.531734 8.119377 4.475509 46 H 2.763882 4.792069 4.182825 8.565719 5.078430 47 H 2.689414 4.480467 4.393008 9.429882 5.578907 48 H 3.434330 5.703750 5.399354 10.234000 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030454 9.070791 9.022838 7.913532 6.703391 27 C 8.694186 9.600969 9.353258 8.130373 7.046290 28 C 10.076954 10.983919 10.711870 9.467189 8.407658 29 C 10.839571 11.846184 11.700406 10.510407 9.369535 30 C 10.323227 11.429829 11.446943 10.351611 9.121674 31 C 8.969780 10.100258 10.178811 9.135859 7.874085 32 H 7.935247 8.383777 8.106372 7.335111 6.827022 33 H 9.098272 10.062485 10.118080 9.212524 8.154943 34 H 5.102228 5.996375 5.841028 4.723031 3.529139 35 H 6.800784 8.069996 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286908 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157998 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245280 9.037412 8.658444 7.383492 6.400728 42 H 11.916887 12.912462 12.737792 11.527229 10.408337 43 H 11.054553 12.213358 12.313457 11.264002 10.001432 44 H 7.089089 8.246192 8.555598 7.777335 6.541452 45 H 5.419177 6.518036 6.812563 6.091482 4.901681 46 H 6.433534 7.420456 7.299724 6.144577 4.914776 47 H 6.773989 7.930217 8.086160 7.123705 5.812330 48 H 7.826129 8.928373 8.927834 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619014 5.602841 6.421580 7.185132 7.198497 33 H 3.146041 3.667030 4.075611 4.067764 3.593445 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335698 9.140640 10.510402 11.159373 10.518582 38 H 10.050200 10.625934 12.011082 12.843956 12.381495 39 H 8.135167 8.166940 9.449422 10.585133 10.568377 40 H 5.882115 6.108425 7.447363 8.458335 8.302497 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990377 4.928772 4.984972 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651557 4.732833 5.438463 5.221466 47 H 4.004152 4.723180 5.635486 5.956695 5.402648 48 H 2.662882 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464862 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431291 5.021862 4.968808 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850476 8.748180 8.540573 5.215073 5.204980 37 H 9.141759 8.398367 9.278474 5.632281 6.814806 38 H 11.035882 9.143845 10.905588 7.021011 8.939001 39 H 9.430074 7.381527 9.485066 5.010773 8.078677 40 H 7.114289 6.455452 7.563477 2.741001 5.624193 41 H 3.368866 5.263993 4.229884 3.170420 4.520191 42 H 3.389600 7.965441 4.834752 6.929700 6.060202 43 H 2.135722 7.988087 4.097728 6.552744 4.572317 44 H 2.805729 5.153781 2.678470 3.641383 2.557893 45 H 4.104092 4.597996 3.787169 2.554565 3.024512 46 H 4.246281 7.404449 6.242951 2.640674 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512546 48 H 3.062967 7.870797 5.724466 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305591 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763260 4.299823 4.957986 2.472732 0.000000 41 H 8.203443 8.802604 10.084142 7.318111 5.417724 42 H 11.087429 12.242513 13.915531 11.560459 9.476989 43 H 9.722767 11.166692 13.133781 11.533009 9.224017 44 H 6.024574 7.104061 9.055602 8.290682 6.096678 45 H 4.825737 5.525593 7.338778 6.660907 4.586964 46 H 5.803479 6.868646 8.445210 6.372357 4.036991 47 H 5.371161 6.958294 8.858490 7.543649 5.157196 48 H 6.700467 8.105877 9.917538 8.081720 5.697201 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082345 1.772483 0.000000 46 H 3.490571 6.393706 6.056786 4.762209 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822384 48 H 3.550469 5.129565 4.542698 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696859119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000040 -0.000008 0.000015 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1284 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2122 321. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 0.000000526 0.000000067 2 9 0.000000254 0.000001016 0.000000601 3 9 -0.000000253 0.000000578 0.000000011 4 8 -0.000000122 0.000000031 -0.000000113 5 7 0.000000497 0.000000100 0.000000276 6 7 0.000000761 -0.000000668 0.000000369 7 7 0.000000558 -0.000000382 0.000000586 8 7 -0.000000264 -0.000000008 -0.000000068 9 7 -0.000000448 -0.000001932 -0.000001051 10 6 0.000000753 -0.000000582 0.000000435 11 6 0.000000873 0.000000056 0.000000544 12 6 0.000000292 0.000000071 0.000000433 13 6 0.000000074 0.000000312 0.000000141 14 6 -0.000000139 0.000000641 0.000000113 15 6 -0.000000418 0.000000693 -0.000000127 16 6 0.000000034 0.000000311 -0.000000067 17 6 0.000000004 0.000000056 -0.000000065 18 6 -0.000000117 -0.000000225 -0.000000082 19 6 -0.000000272 -0.000001760 -0.000000798 20 6 -0.000000241 -0.000000538 -0.000000298 21 6 -0.000000140 -0.000000706 -0.000000488 22 6 -0.000000213 -0.000001071 -0.000000528 23 6 -0.000000415 -0.000001214 -0.000000751 24 6 -0.000000444 -0.000001075 -0.000000868 25 6 -0.000000375 -0.000000754 -0.000000513 26 6 0.000000035 0.000000583 0.000000277 27 6 -0.000000066 0.000000464 0.000000032 28 6 -0.000000082 0.000000643 0.000000197 29 6 -0.000000007 0.000001016 0.000000374 30 6 0.000000192 0.000001104 0.000000445 31 6 0.000000193 0.000000886 0.000000457 32 1 0.000000771 -0.000000916 0.000000337 33 1 0.000000752 0.000000207 0.000000768 34 1 -0.000000118 -0.000000106 -0.000000138 35 1 -0.000000025 0.000000779 0.000000279 36 1 -0.000000005 0.000000020 -0.000000016 37 1 0.000000014 -0.000000587 -0.000000224 38 1 -0.000000095 -0.000001244 -0.000000507 39 1 -0.000000535 -0.000001235 -0.000000859 40 1 -0.000000457 -0.000000570 -0.000000567 41 1 -0.000000181 0.000000202 -0.000000106 42 1 0.000000017 0.000001153 0.000000424 43 1 0.000000258 0.000001348 0.000000703 44 1 0.000000510 0.000000394 0.000000514 45 1 0.000000389 0.000000015 0.000000397 46 1 -0.000000595 0.000000511 -0.000000316 47 1 -0.000000591 0.000000905 -0.000000166 48 1 -0.000000470 0.000000951 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000054 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.00D-11 DEPred=-2.57D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.37194673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Quartic linear search produced a step of -0.27238. Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 -0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 -0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 -0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 -0.00000 -0.00000 -0.00000 1.56485 A2 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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=-1.223930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976231 6.694770 2 9 0 -1.996085 10.814593 2.800339 3 9 0 2.385674 9.362123 -0.037218 4 8 0 1.081144 8.426680 4.478197 5 7 0 1.112115 11.203155 5.091036 6 7 0 2.121020 10.930793 5.943349 7 7 0 2.693676 12.620086 4.554210 8 7 0 -0.489478 7.380934 6.490352 9 7 0 3.765178 4.212899 11.971173 10 6 0 3.042576 11.805248 5.581968 11 6 0 1.470624 12.207268 4.271770 12 6 0 -0.110445 10.433806 5.115694 13 6 0 -0.055379 9.193669 4.183584 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365411 7.118362 3.455847 16 6 0 -1.475687 7.893891 5.808075 17 6 0 -2.183914 7.277347 8.050178 18 6 0 -0.864558 7.032013 7.769083 19 6 0 2.980338 4.693047 11.260704 20 6 0 0.123025 6.437692 8.679484 21 6 0 -0.115296 6.360947 10.059321 22 6 0 0.815494 5.787386 10.908881 23 6 0 2.015229 5.282799 10.387685 24 6 0 2.268807 5.360816 9.012041 25 6 0 1.328260 5.933735 8.171156 26 6 0 0.068227 9.646934 2.734245 27 6 0 1.184632 9.290384 1.977403 28 6 0 1.298767 9.721225 0.664967 29 6 0 0.334483 10.506829 0.054043 30 6 0 -0.784009 10.869549 0.796802 31 6 0 -0.896215 10.438665 2.108267 32 1 0 3.999151 11.859982 6.084399 33 1 0 0.817758 12.603231 3.506332 34 1 0 0.899804 7.981509 5.328988 35 1 0 -2.211591 8.976512 4.141973 36 1 0 -2.733923 7.069918 8.956936 37 1 0 -1.029192 6.767768 10.479553 38 1 0 0.623807 5.734954 11.975141 39 1 0 3.197298 4.970236 8.609491 40 1 0 1.519209 5.987916 7.105245 41 1 0 1.957973 8.676790 2.422370 42 1 0 0.457837 10.824854 -0.975042 43 1 0 -1.571154 11.482235 0.371393 44 1 0 -0.941235 11.084641 4.838250 45 1 0 -0.252090 10.109418 6.148103 46 1 0 -0.484092 6.498937 3.637848 47 1 0 -2.259490 6.516007 3.635509 48 1 0 -1.365082 7.426619 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440876 3.880615 5.595564 2.843473 0.000000 6 N 5.929229 5.180981 6.188534 3.081979 1.348521 7 N 7.626364 5.322568 5.638298 4.493405 2.190254 8 N 2.553722 5.260805 7.402755 2.758479 4.374077 9 N 9.342943 12.683797 13.138455 9.005814 10.160645 10 C 7.209972 5.840117 6.162437 4.059588 2.080916 11 C 6.591070 4.015311 5.244001 3.806199 1.344607 12 C 4.083911 3.010233 5.825085 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806516 5.595230 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261700 17 C 1.713113 6.333103 9.520158 4.973995 5.918808 18 C 2.540692 6.346391 8.771075 4.069494 5.336440 19 C 8.183348 11.567881 12.239156 7.971785 9.161690 20 C 3.979761 7.629694 9.468515 4.746038 6.046891 21 C 4.695407 8.721534 10.825988 6.070228 7.045379 22 C 6.069392 9.946167 11.621588 6.956303 7.953984 23 C 6.759371 10.210740 11.200747 6.758592 7.995044 24 C 6.292599 9.301517 9.895110 5.600519 7.130578 25 C 4.977811 7.982463 8.958201 4.462487 6.107425 26 C 5.260604 2.372589 3.623905 2.357199 3.010978 27 C 6.418347 3.621795 2.346560 2.647766 3.654950 28 C 7.588036 4.075698 1.342902 4.032856 4.671300 29 C 7.834918 3.615025 2.350759 4.945468 5.144014 30 C 6.921814 2.342287 3.607605 4.795735 4.706062 31 C 5.601523 1.352775 4.066060 3.684372 3.676240 32 H 7.996711 6.915255 6.805646 4.783536 3.123007 33 H 6.773488 3.408132 5.051721 4.296216 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237390 35 H 2.843253 2.285818 6.224884 3.355214 4.111651 36 H 2.447841 7.243664 10.599966 6.037768 6.842575 37 H 4.419284 8.733957 11.357573 6.574328 7.300272 38 H 6.766167 10.809420 12.671121 7.978642 8.805145 39 H 7.118211 9.740327 9.732059 5.787288 7.454984 40 H 4.921871 7.361136 7.946749 3.611213 5.605487 41 H 6.555466 4.510836 2.588857 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112977 43 H 7.363311 2.554622 4.507585 5.765148 5.436253 44 H 4.147548 2.310565 6.148624 3.359227 2.072243 45 H 3.493718 3.840093 6.765681 2.719872 2.043209 46 H 4.204664 4.648917 5.471700 2.621516 5.175838 47 H 3.462407 4.386882 6.570148 3.939622 5.954463 48 H 4.608776 3.468555 4.877591 3.357381 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428828 0.000000 9 N 9.174312 11.262337 7.627447 0.000000 10 C 1.320809 1.357195 5.733683 9.949264 0.000000 11 C 2.201495 1.321381 5.661943 11.333830 2.085491 12 C 2.431347 3.599747 3.369477 10.035823 3.469843 13 C 3.294098 4.408515 2.965742 10.002563 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733890 6.924706 3.169294 10.357386 6.776256 16 C 4.709286 6.425939 1.304314 8.888203 5.980347 17 C 6.026512 8.034771 2.305407 7.756078 7.342353 18 C 5.239032 7.363626 1.377528 6.858529 6.544688 19 C 8.241490 10.387357 6.482332 1.162447 9.101391 20 C 5.627288 7.864358 2.461130 5.389824 6.850478 21 C 6.544144 8.796215 3.730674 4.829841 7.723941 22 C 7.267430 9.518151 4.875013 3.508292 8.339698 23 C 7.187708 9.398165 5.085758 2.591224 8.166560 24 C 6.361081 8.529348 4.248286 3.509031 7.341310 25 C 5.528307 7.723597 2.867692 4.831147 6.642097 26 C 4.020025 4.364045 4.422005 11.336535 4.649150 27 C 4.392778 4.472591 5.178354 11.502848 4.771728 28 C 5.477269 5.047314 6.527625 12.816206 5.617911 29 C 6.168905 5.503013 7.202514 13.906876 6.291074 30 C 5.910152 5.410803 6.683838 13.779429 6.198072 31 C 4.904463 4.860921 5.358901 12.560480 5.426622 32 H 2.100158 2.150233 6.354090 9.653327 1.081882 33 H 3.230263 2.148814 6.155130 12.277561 3.145609 34 H 3.250705 5.033354 1.907764 8.156679 4.390496 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896269 8.924527 3.349373 7.712749 8.196444 37 H 6.916051 9.122448 4.071976 5.633673 8.120459 38 H 8.100673 10.332455 5.833659 3.490685 9.141750 39 H 6.617773 8.672897 4.888204 3.492413 7.477113 40 H 5.113141 7.202280 2.520599 5.645557 6.203417 41 H 4.183827 4.542641 4.921152 10.694482 4.576754 42 H 7.116287 6.228520 8.275874 14.908418 7.115928 43 H 6.706931 6.081072 7.445290 14.692671 6.967132 44 H 3.259190 3.956116 4.080560 10.965845 4.116205 45 H 2.519569 4.185868 2.760092 9.209534 3.748490 46 H 5.634119 6.957471 2.985755 9.629464 6.661376 47 H 6.633651 7.914395 3.468597 10.539650 7.738002 48 H 6.077377 6.932104 4.175957 11.318648 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541779 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444833 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782646 4.811808 3.912256 4.669380 18 C 6.668398 4.379653 4.264191 3.667535 4.343077 19 C 10.372461 8.959376 8.919462 8.913839 9.256537 20 C 7.384576 5.359481 5.276395 4.929843 5.474042 21 C 8.377968 6.405284 6.523204 6.142313 6.763308 22 C 9.257176 7.483823 7.588861 7.339882 7.878805 23 C 9.254690 7.671067 7.620577 7.537463 7.927699 24 C 8.365474 6.824778 6.588369 6.593486 6.867882 25 C 7.388010 5.626399 5.333137 5.231900 5.558178 26 C 3.299395 2.514436 1.523585 2.534723 2.994947 27 C 3.722113 3.582389 2.532631 3.619746 3.661447 28 C 4.383945 4.722565 3.806927 4.766821 4.654219 29 C 4.687380 5.081692 4.350803 5.121835 5.093488 30 C 4.352961 4.392765 3.848346 4.420319 4.634647 31 C 3.662053 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211674 6.627658 7.626977 33 H 1.081165 2.856223 3.584153 4.860728 5.903606 34 H 4.393242 2.660801 1.921889 2.471305 3.063475 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125352 5.740516 5.871099 4.948549 5.668964 37 H 8.624025 6.561625 6.817077 6.309187 7.040484 38 H 10.097023 8.346878 8.551747 8.271212 8.857155 39 H 8.612308 7.279999 6.928633 7.069267 7.210604 40 H 6.834565 5.136150 4.614357 4.607182 4.787176 41 H 4.015229 3.823540 2.724450 3.859962 3.813352 42 H 5.519587 6.129675 5.434664 6.172694 6.057647 43 H 4.999102 5.073584 4.697649 5.095491 5.347857 44 H 2.719974 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175421 46 H 6.066945 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707280 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025827 2.501382 3.715933 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860733 6.240691 5.749564 10.282115 6.756338 27 C 4.868423 7.230354 6.545455 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740506 29 C 6.573663 8.983877 8.545986 12.899219 9.539435 30 C 5.869056 8.214324 7.959012 12.720563 9.088495 31 C 4.527720 6.852621 6.606899 11.480719 7.760639 32 H 6.766099 7.943244 7.057132 8.899274 7.152625 33 H 5.721521 7.617192 7.213855 11.286189 8.078244 34 H 2.424904 4.172534 3.157306 7.094213 3.769958 35 H 2.118849 4.261689 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825994 2.737685 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407269 40 H 3.779523 4.033442 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622582 13.916736 10.609861 43 H 6.514817 8.776121 8.661961 13.615662 9.866206 44 H 3.377438 5.133831 5.001945 9.873152 6.122243 45 H 2.553697 3.920518 3.531729 8.119381 4.475507 46 H 2.763882 4.792075 4.182826 8.565714 5.078428 47 H 2.689415 4.480475 4.393009 9.429876 5.578905 48 H 3.434330 5.703755 5.399355 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030450 9.070788 9.022840 7.913538 6.703397 27 C 8.694183 9.600967 9.353260 8.130380 7.046297 28 C 10.076951 10.983917 10.711872 9.467196 8.407665 29 C 10.839568 11.846182 11.700409 10.510413 9.369541 30 C 10.323223 11.429827 11.446945 10.351617 9.121679 31 C 8.969776 10.100255 10.178813 9.135864 7.874091 32 H 7.935242 8.383777 8.106390 7.335144 6.827051 33 H 9.098262 10.062479 10.118088 9.212543 8.154960 34 H 5.102226 5.996374 5.841030 4.723038 3.529146 35 H 6.800783 8.069995 8.397527 7.540875 6.166308 36 H 2.928327 4.248922 5.272123 5.286906 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037410 8.658447 7.383499 6.400736 42 H 11.916883 12.912460 12.737795 11.527235 10.408343 43 H 11.054549 12.213355 12.313458 11.264008 10.001437 44 H 7.089079 8.246185 8.555600 7.777344 6.541460 45 H 5.419167 6.518029 6.812565 6.091492 4.901691 46 H 6.433535 7.420455 7.299719 6.144569 4.914769 47 H 6.773992 7.930218 8.086155 7.123695 5.812321 48 H 7.826129 8.928372 8.927830 7.816196 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619011 5.602837 6.421573 7.185124 7.198490 33 H 3.146046 3.667039 4.075620 4.067770 3.593447 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024418 9.210165 37 H 8.335690 9.140633 10.510395 11.159366 10.518574 38 H 10.050195 10.625930 12.011077 12.843951 12.381490 39 H 8.135177 8.166951 9.449433 10.585143 10.568387 40 H 5.882126 6.108437 7.447374 8.458345 8.302507 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438467 5.221470 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662883 3.187416 3.923985 4.232597 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464858 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021867 4.968815 0.000000 35 H 2.829146 7.117636 4.768028 3.475603 0.000000 36 H 7.850471 8.748169 8.540555 5.215072 5.204978 37 H 9.141751 8.398349 9.278452 5.632275 6.814804 38 H 11.035877 9.143837 10.905576 7.021007 8.939000 39 H 9.430084 7.381575 9.485097 5.010783 8.078679 40 H 7.114298 6.455494 7.563505 2.741016 5.624195 41 H 3.368866 5.263989 4.229895 3.170420 4.520192 42 H 3.389600 7.965432 4.834757 6.929699 6.060202 43 H 2.135722 7.988080 4.097727 6.552744 4.572316 44 H 2.805729 5.153781 2.678466 3.641384 2.557892 45 H 4.104093 4.597998 3.787167 2.554565 3.024513 46 H 4.246284 7.404451 6.242958 2.640671 3.062152 47 H 4.424730 8.586368 6.822055 3.872558 2.512546 48 H 3.062970 7.870797 5.724472 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305595 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802598 10.084138 7.318123 5.417737 42 H 11.087427 12.242506 13.915526 11.560470 9.477000 43 H 9.722763 11.166684 13.133776 11.533019 9.224026 44 H 6.024558 7.104043 9.055591 8.290697 6.096693 45 H 4.825722 5.525574 7.338767 6.660923 4.586981 46 H 5.803487 6.868649 8.445210 6.372346 4.036980 47 H 5.371172 6.958301 8.858494 7.543635 5.157181 48 H 6.700473 8.105880 9.917538 8.081712 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490575 6.393711 6.056789 4.762208 4.403496 47 H 4.891593 6.870750 5.982615 4.904773 4.822384 48 H 3.550471 5.129569 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696280225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000002 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2603 448. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000501 0.000000160 2 9 0.000000307 0.000001001 0.000000598 3 9 -0.000000226 0.000000559 -0.000000006 4 8 -0.000000120 0.000000017 -0.000000071 5 7 0.000000593 -0.000000172 0.000000456 6 7 0.000000520 -0.000000462 0.000000234 7 7 0.000000885 -0.000000302 0.000000542 8 7 -0.000000147 0.000000040 -0.000000107 9 7 -0.000000478 -0.000001927 -0.000001082 10 6 0.000000715 -0.000000647 0.000000427 11 6 0.000000643 -0.000000039 0.000000653 12 6 0.000000404 0.000000214 0.000000407 13 6 0.000000077 0.000000314 0.000000177 14 6 -0.000000136 0.000000562 0.000000077 15 6 -0.000000453 0.000000751 -0.000000133 16 6 -0.000000098 0.000000336 0.000000050 17 6 -0.000000095 0.000000014 -0.000000060 18 6 -0.000000132 -0.000000137 -0.000000225 19 6 -0.000000225 -0.000001748 -0.000000752 20 6 -0.000000222 -0.000000562 -0.000000369 21 6 -0.000000115 -0.000000685 -0.000000386 22 6 -0.000000290 -0.000001085 -0.000000497 23 6 -0.000000403 -0.000001233 -0.000000769 24 6 -0.000000396 -0.000001051 -0.000000852 25 6 -0.000000417 -0.000000757 -0.000000577 26 6 0.000000042 0.000000561 0.000000219 27 6 -0.000000106 0.000000461 0.000000089 28 6 -0.000000102 0.000000676 0.000000146 29 6 0.000000024 0.000000994 0.000000362 30 6 0.000000151 0.000001107 0.000000530 31 6 0.000000172 0.000000870 0.000000441 32 1 0.000000786 -0.000000910 0.000000338 33 1 0.000000744 0.000000256 0.000000702 34 1 -0.000000129 -0.000000105 -0.000000138 35 1 -0.000000007 0.000000785 0.000000267 36 1 -0.000000058 0.000000005 -0.000000046 37 1 0.000000011 -0.000000637 -0.000000221 38 1 -0.000000107 -0.000001278 -0.000000518 39 1 -0.000000511 -0.000001207 -0.000000858 40 1 -0.000000420 -0.000000549 -0.000000537 41 1 -0.000000201 0.000000204 -0.000000095 42 1 0.000000016 0.000001159 0.000000410 43 1 0.000000260 0.000001355 0.000000689 44 1 0.000000502 0.000000364 0.000000564 45 1 0.000000404 0.000000043 0.000000323 46 1 -0.000000576 0.000000512 -0.000000303 47 1 -0.000000577 0.000000902 -0.000000180 48 1 -0.000000465 0.000000930 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000026 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 8.19D-12 DEPred=-1.22D-11 R=-6.69D-01 Trust test=-6.69D-01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-9.08786912D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 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0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.486173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976211 6.694763 2 9 0 -1.996082 10.814599 2.800344 3 9 0 2.385670 9.362122 -0.037219 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112118 11.203151 5.091037 6 7 0 2.121026 10.930785 5.943345 7 7 0 2.693680 12.620082 4.554210 8 7 0 -0.489479 7.380937 6.490352 9 7 0 3.765182 4.212916 11.971179 10 6 0 3.042583 11.805240 5.581963 11 6 0 1.470626 12.207267 4.271774 12 6 0 -0.110442 10.433804 5.115696 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352721 8.342379 4.378588 15 6 0 -1.365414 7.118365 3.455843 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183920 7.277328 8.050171 18 6 0 -0.864560 7.032007 7.769080 19 6 0 2.980341 4.693060 11.260708 20 6 0 0.123023 6.437691 8.679482 21 6 0 -0.115296 6.360953 10.059321 22 6 0 0.815496 5.787396 10.908883 23 6 0 2.015230 5.282807 10.387688 24 6 0 2.268807 5.360818 9.012043 25 6 0 1.328258 5.933731 8.171155 26 6 0 0.068227 9.646936 2.734247 27 6 0 1.184630 9.290383 1.977403 28 6 0 1.298765 9.721226 0.664967 29 6 0 0.334482 10.506834 0.054046 30 6 0 -0.784008 10.869555 0.796806 31 6 0 -0.896214 10.438670 2.108270 32 1 0 3.999160 11.859971 6.084391 33 1 0 0.817757 12.603234 3.506339 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976515 4.141974 36 1 0 -2.733931 7.069888 8.956925 37 1 0 -1.029191 6.767777 10.479552 38 1 0 0.623810 5.734970 11.975143 39 1 0 3.197298 4.970236 8.609494 40 1 0 1.519207 5.987907 7.105245 41 1 0 1.957970 8.676786 2.422368 42 1 0 0.457836 10.824859 -0.975039 43 1 0 -1.571151 11.482244 0.371399 44 1 0 -0.941232 11.084640 4.838255 45 1 0 -0.252085 10.109414 6.148106 46 1 0 -0.484096 6.498938 3.637843 47 1 0 -2.259494 6.516011 3.635505 48 1 0 -1.365085 7.426625 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440891 3.880613 5.595564 2.843474 0.000000 6 N 5.929246 5.180978 6.188529 3.081977 1.348521 7 N 7.626380 5.322563 5.638297 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374073 9 N 9.342942 12.683792 13.138455 9.005811 10.160634 10 C 7.209989 5.840113 6.162433 4.059587 2.080916 11 C 6.591084 4.015307 5.244004 3.806201 1.344607 12 C 4.083924 3.010232 5.825085 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712592 3.806516 5.595227 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930841 4.261703 17 C 1.713113 6.333108 9.520158 4.973997 5.918820 18 C 2.540692 6.346391 8.771074 4.069494 5.336442 19 C 8.183348 11.567877 12.239156 7.971783 9.161680 20 C 3.979761 7.629692 9.468514 4.746037 6.046888 21 C 4.695407 8.721528 10.825986 6.070225 7.045372 22 C 6.069392 9.946161 11.621586 6.956299 7.953974 23 C 6.759371 10.210736 11.200746 6.758589 7.995035 24 C 6.292598 9.301516 9.895112 5.600519 7.130573 25 C 4.977810 7.982463 8.958203 4.462487 6.107424 26 C 5.260607 2.372589 3.623905 2.357199 3.010976 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144012 30 C 6.921818 2.342287 3.607605 4.795735 4.706060 31 C 5.601528 1.352775 4.066060 3.684372 3.676238 32 H 7.996729 6.915251 6.805638 4.783534 3.123007 33 H 6.773499 3.408128 5.051729 4.296220 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285819 6.224883 3.355214 4.111651 36 H 2.447841 7.243671 10.599966 6.037770 6.842590 37 H 4.419284 8.733949 11.357569 6.574323 7.300263 38 H 6.766167 10.809413 12.671118 7.978638 8.805133 39 H 7.118210 9.740328 9.732063 5.787289 7.454981 40 H 4.921870 7.361139 7.946753 3.611216 5.605490 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112976 43 H 7.363315 2.554622 4.507585 5.765148 5.436250 44 H 4.147561 2.310565 6.148626 3.359227 2.072243 45 H 3.493735 3.840094 6.765681 2.719871 2.043209 46 H 4.204656 4.648918 5.471697 2.621515 5.175838 47 H 3.462395 4.386883 6.570144 3.939622 5.954463 48 H 4.608770 3.468555 4.877587 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174300 11.262326 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201495 1.321381 5.661940 11.333819 2.085491 12 C 2.431347 3.599747 3.369473 10.035813 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286390 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733889 6.924706 3.169298 10.357393 6.776255 16 C 4.709289 6.425942 1.304314 8.888203 5.980350 17 C 6.026527 8.034784 2.305407 7.756078 7.342369 18 C 5.239037 7.363630 1.377528 6.858529 6.544693 19 C 8.241479 10.387347 6.482332 1.162447 9.101380 20 C 5.627287 7.864357 2.461130 5.389824 6.850477 21 C 6.544139 8.796209 3.730672 4.829842 7.723936 22 C 7.267422 9.518142 4.875012 3.508292 8.339690 23 C 7.187700 9.398157 5.085759 2.591224 8.166552 24 C 6.361075 8.529344 4.248287 3.509031 7.341305 25 C 5.528306 7.723597 2.867694 4.831147 6.642096 26 C 4.020021 4.364043 4.422003 11.336532 4.649147 27 C 4.392773 4.472590 5.178353 11.502846 4.771724 28 C 5.477264 5.047312 6.527624 12.816205 5.617906 29 C 6.168900 5.503009 7.202512 13.906874 6.291069 30 C 5.910147 5.410798 6.683837 13.779426 6.198067 31 C 4.904459 4.860917 5.358900 12.560477 5.426618 32 H 2.100159 2.150233 6.354088 9.653313 1.081882 33 H 3.230262 2.148814 6.155127 12.277551 3.145609 34 H 3.250702 5.033354 1.907762 8.156677 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896288 8.924545 3.349373 7.712748 8.196465 37 H 6.916044 9.122440 4.071973 5.633674 8.120452 38 H 8.100663 10.332443 5.833657 3.490685 9.141739 39 H 6.617767 8.672894 4.888206 3.492413 7.477109 40 H 5.113143 7.202285 2.520603 5.645557 6.203420 41 H 4.183823 4.542642 4.921151 10.694481 4.576751 42 H 7.116282 6.228516 8.275873 14.908416 7.115922 43 H 6.706927 6.081066 7.445289 14.692667 6.967126 44 H 3.259191 3.956116 4.080554 10.965834 4.116206 45 H 2.519570 4.185868 2.760087 9.209522 3.748490 46 H 5.634117 6.957470 2.985759 9.629473 6.661375 47 H 6.633651 7.914394 3.468603 10.539660 7.738002 48 H 6.077374 6.932102 4.175960 11.318655 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519062 1.503228 2.479230 17 C 7.206684 4.782656 4.811812 3.912256 4.669375 18 C 6.668400 4.379653 4.264191 3.667535 4.343078 19 C 10.372451 8.959367 8.919459 8.913839 9.256544 20 C 7.384574 5.359477 5.276394 4.929843 5.474045 21 C 8.377961 6.405276 6.523200 6.142312 6.763311 22 C 9.257167 7.483814 7.588856 7.339881 7.878809 23 C 9.254682 7.671059 7.620574 7.537464 7.927704 24 C 8.365471 6.824774 6.588368 6.593487 6.867888 25 C 7.388010 5.626397 5.333138 5.231902 5.558183 26 C 3.299395 2.514436 1.523585 2.534723 2.994945 27 C 3.722115 3.582389 2.532631 3.619745 3.661445 28 C 4.383946 4.722565 3.806927 4.766820 4.654216 29 C 4.687379 5.081692 4.350804 5.121834 5.093486 30 C 4.352958 4.392765 3.848346 4.420319 4.634646 31 C 3.662050 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584155 4.860728 5.903607 34 H 4.393243 2.660799 1.921889 2.471306 3.063478 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125367 5.740528 5.871103 4.948549 5.668958 37 H 8.624015 6.561615 6.817070 6.309184 7.040485 38 H 10.097011 8.346867 8.551741 8.271210 8.857159 39 H 8.612306 7.279996 6.928633 7.069270 7.210611 40 H 6.834570 5.136152 4.614360 4.607186 4.787181 41 H 4.015233 3.823540 2.724450 3.859961 3.813350 42 H 5.519587 6.129676 5.434664 6.172694 6.057645 43 H 4.999099 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732217 4.175423 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282113 6.756336 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983879 8.545986 12.899218 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088494 31 C 4.527720 6.852624 6.606899 11.480715 7.760638 32 H 6.766102 7.943261 7.057137 8.899262 7.152626 33 H 5.721522 7.617201 7.213856 11.286180 8.078242 34 H 2.424905 4.172536 3.157306 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939189 37 H 4.825992 2.737687 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894349 42 H 7.638045 10.050785 9.622582 13.916735 10.609860 43 H 6.514817 8.776124 8.661961 13.615658 9.866205 44 H 3.377438 5.133839 5.001944 9.873142 6.122238 45 H 2.553701 3.920530 3.531730 8.119370 4.475503 46 H 2.763882 4.792070 4.182826 8.565722 5.078432 47 H 2.689415 4.480468 4.393010 9.429886 5.578910 48 H 3.434330 5.703751 5.399355 10.234002 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030447 9.070784 9.022838 7.913538 6.703398 27 C 8.694180 9.600964 9.353259 8.130380 7.046298 28 C 10.076948 10.983914 10.711871 9.467197 8.407666 29 C 10.839564 11.846178 11.700407 10.510414 9.369542 30 C 10.323219 11.429822 11.446943 10.351617 9.121680 31 C 8.969772 10.100251 10.178810 9.135864 7.874092 32 H 7.935238 8.383770 8.106382 7.335139 6.827050 33 H 9.098254 10.062470 10.118080 9.212541 8.154961 34 H 5.102222 5.996370 5.841028 4.723037 3.529147 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248923 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245275 9.037408 8.658446 7.383500 6.400737 42 H 11.916880 12.912457 12.737793 11.527236 10.408345 43 H 11.054545 12.213351 12.313456 11.264007 10.001438 44 H 7.089070 8.246174 8.555591 7.777338 6.541457 45 H 5.419158 6.518018 6.812555 6.091486 4.901687 46 H 6.433539 7.420461 7.299727 6.144576 4.914774 47 H 6.773997 7.930225 8.086163 7.123703 5.812327 48 H 7.826132 8.928376 8.927835 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602831 6.421567 7.185117 7.198484 33 H 3.146049 3.667045 4.075626 4.067773 3.593447 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335684 9.140628 10.510390 11.159360 10.518567 38 H 10.050190 10.625926 12.011073 12.843947 12.381484 39 H 8.135179 8.166954 9.449436 10.585146 10.568389 40 H 5.882130 6.108441 7.447378 8.458349 8.302510 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984974 4.050222 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732835 5.438465 5.221468 47 H 4.004153 4.723180 5.635486 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464853 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829146 7.117636 4.768026 3.475604 0.000000 36 H 7.850475 8.748191 8.540567 5.215074 5.204980 37 H 9.141744 8.398344 9.278441 5.632270 6.814799 38 H 11.035871 9.143828 10.905563 7.021003 8.938997 39 H 9.430085 7.381569 9.485096 5.010784 8.078681 40 H 7.114302 6.455497 7.563511 2.741020 5.624198 41 H 3.368866 5.263984 4.229902 3.170420 4.520191 42 H 3.389600 7.965424 4.834760 6.929700 6.060201 43 H 2.135722 7.988074 4.097725 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641382 2.557892 45 H 4.104093 4.597999 3.787166 2.554563 3.024515 46 H 4.246283 7.404448 6.242959 2.640674 3.062152 47 H 4.424729 8.586367 6.822056 3.872560 2.512546 48 H 3.062969 7.870793 5.724472 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802593 10.084135 7.318126 5.417741 42 H 11.087429 12.242500 13.915522 11.560473 9.477003 43 H 9.722767 11.166677 13.133769 11.533020 9.224030 44 H 6.024569 7.104031 9.055578 8.290693 6.096694 45 H 4.825737 5.525564 7.338755 6.660917 4.586982 46 H 5.803479 6.868652 8.445216 6.372355 4.036985 47 H 5.371162 6.958305 8.858501 7.543644 5.157186 48 H 6.700468 8.105880 9.917542 8.081719 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490572 6.393709 6.056788 4.762208 4.403497 47 H 4.891590 6.870747 5.982614 4.904772 4.822386 48 H 3.550468 5.129567 4.542700 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696163966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000016 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2866 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2412 2234. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000513 0.000000153 2 9 0.000000282 0.000000995 0.000000601 3 9 -0.000000235 0.000000576 0.000000003 4 8 -0.000000093 0.000000001 -0.000000072 5 7 0.000000558 -0.000000108 0.000000407 6 7 0.000000574 -0.000000478 0.000000298 7 7 0.000000824 -0.000000367 0.000000616 8 7 -0.000000250 0.000000007 -0.000000211 9 7 -0.000000452 -0.000001944 -0.000001057 10 6 0.000000729 -0.000000593 0.000000394 11 6 0.000000723 -0.000000003 0.000000600 12 6 0.000000398 0.000000130 0.000000416 13 6 0.000000015 0.000000319 0.000000135 14 6 -0.000000119 0.000000624 0.000000102 15 6 -0.000000449 0.000000717 -0.000000126 16 6 0.000000010 0.000000246 0.000000012 17 6 -0.000000099 0.000000073 -0.000000009 18 6 -0.000000159 -0.000000153 -0.000000196 19 6 -0.000000478 -0.000001602 -0.000000976 20 6 -0.000000205 -0.000000551 -0.000000341 21 6 -0.000000104 -0.000000756 -0.000000345 22 6 -0.000000116 -0.000001134 -0.000000576 23 6 -0.000000317 -0.000001285 -0.000000713 24 6 -0.000000437 -0.000001089 -0.000000650 25 6 -0.000000329 -0.000000733 -0.000000536 26 6 0.000000037 0.000000572 0.000000241 27 6 -0.000000093 0.000000461 0.000000074 28 6 -0.000000091 0.000000658 0.000000164 29 6 0.000000012 0.000001007 0.000000362 30 6 0.000000165 0.000001095 0.000000496 31 6 0.000000182 0.000000882 0.000000463 32 1 0.000000761 -0.000000908 0.000000336 33 1 0.000000726 0.000000259 0.000000695 34 1 -0.000000122 -0.000000090 -0.000000150 35 1 -0.000000010 0.000000793 0.000000275 36 1 -0.000000041 0.000000038 -0.000000022 37 1 -0.000000014 -0.000000610 -0.000000216 38 1 -0.000000117 -0.000001258 -0.000000545 39 1 -0.000000551 -0.000001205 -0.000000873 40 1 -0.000000433 -0.000000559 -0.000000572 41 1 -0.000000185 0.000000211 -0.000000098 42 1 0.000000016 0.000001157 0.000000417 43 1 0.000000258 0.000001348 0.000000691 44 1 0.000000518 0.000000406 0.000000532 45 1 0.000000382 -0.000000014 0.000000353 46 1 -0.000000587 0.000000512 -0.000000314 47 1 -0.000000578 0.000000907 -0.000000171 48 1 -0.000000468 0.000000936 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000025 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 9.55D-12 DEPred=-2.49D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.07531648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91257 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 -0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56238 -0.00000 0.00000 0.00000 0.00000 -1.56238 D15 2.57519 -0.00000 0.00000 0.00000 0.00000 2.57520 D16 0.53495 0.00000 0.00000 0.00000 0.00000 0.53495 D17 1.53884 0.00000 0.00000 0.00001 0.00001 1.53885 D18 -0.60677 0.00000 0.00000 0.00001 0.00001 -0.60676 D19 -2.64702 0.00000 0.00000 0.00001 0.00001 -2.64701 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 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0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.144431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976230 6.694770 2 9 0 -1.996085 10.814589 2.800338 3 9 0 2.385680 9.362127 -0.037214 4 8 0 1.081145 8.426681 4.478199 5 7 0 1.112111 11.203159 5.091034 6 7 0 2.121022 10.930797 5.943340 7 7 0 2.693663 12.620102 4.554210 8 7 0 -0.489477 7.380934 6.490352 9 7 0 3.765173 4.212887 11.971171 10 6 0 3.042572 11.805259 5.581960 11 6 0 1.470611 12.207280 4.271774 12 6 0 -0.110446 10.433806 5.115694 13 6 0 -0.055378 9.193669 4.183585 14 6 0 -1.352718 8.342377 4.378588 15 6 0 -1.365406 7.118360 3.455847 16 6 0 -1.475686 7.893890 5.808075 17 6 0 -2.183914 7.277346 8.050178 18 6 0 -0.864557 7.032013 7.769083 19 6 0 2.980334 4.693038 11.260703 20 6 0 0.123025 6.437691 8.679484 21 6 0 -0.115287 6.360963 10.059324 22 6 0 0.815501 5.787400 10.908884 23 6 0 2.015227 5.282792 10.387685 24 6 0 2.268797 5.360792 9.012038 25 6 0 1.328250 5.933713 8.171153 26 6 0 0.068229 9.646934 2.734246 27 6 0 1.184636 9.290386 1.977405 28 6 0 1.298771 9.721227 0.664970 29 6 0 0.334486 10.506829 0.054045 30 6 0 -0.784007 10.869547 0.796802 31 6 0 -0.896214 10.438663 2.108267 32 1 0 3.999150 11.859994 6.084387 33 1 0 0.817739 12.603245 3.506341 34 1 0 0.899806 7.981509 5.328989 35 1 0 -2.211590 8.976509 4.141972 36 1 0 -2.733922 7.069915 8.956935 37 1 0 -1.029175 6.767802 10.479558 38 1 0 0.623822 5.734982 11.975146 39 1 0 3.197280 4.970197 8.609486 40 1 0 1.519193 5.987881 7.105241 41 1 0 1.957978 8.676794 2.422374 42 1 0 0.457841 10.824853 -0.975041 43 1 0 -1.571152 11.482231 0.371392 44 1 0 -0.941238 11.084638 4.838251 45 1 0 -0.252088 10.109418 6.148104 46 1 0 -0.484088 6.498935 3.637851 47 1 0 -2.259485 6.516005 3.635508 48 1 0 -1.365075 7.426617 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440876 3.880613 5.595561 2.843476 0.000000 6 N 5.929234 5.180978 6.188521 3.081976 1.348521 7 N 7.626364 5.322563 5.638300 4.493414 2.190254 8 N 2.553723 5.260805 7.402755 2.758479 4.374081 9 N 9.342942 12.683799 13.138455 9.005815 10.160656 10 C 7.209975 5.840112 6.162428 4.059591 2.080916 11 C 6.591068 4.015307 5.244008 3.806208 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712600 3.806515 5.595232 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333103 9.520158 4.973994 5.918811 18 C 2.540692 6.346390 8.771075 4.069493 5.336443 19 C 8.183348 11.567883 12.239156 7.971786 9.161700 20 C 3.979761 7.629694 9.468514 4.746038 6.046896 21 C 4.695408 8.721528 10.825982 6.070222 7.045372 22 C 6.069392 9.946163 11.621583 6.956298 7.953980 23 C 6.759370 10.210741 11.200747 6.758592 7.995053 24 C 6.292598 9.301523 9.895115 5.600526 7.130599 25 C 4.977809 7.982469 8.958207 4.462495 6.107447 26 C 5.260604 2.372589 3.623905 2.357199 3.010976 27 C 6.418347 3.621795 2.346560 2.647766 3.654948 28 C 7.588036 4.075698 1.342902 4.032856 4.671296 29 C 7.834918 3.615025 2.350759 4.945468 5.144010 30 C 6.921814 2.342287 3.607605 4.795734 4.706059 31 C 5.601523 1.352775 4.066060 3.684372 3.676238 32 H 7.996716 6.915250 6.805631 4.783537 3.123007 33 H 6.773482 3.408127 5.051739 4.296228 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237394 35 H 2.843253 2.285817 6.224884 3.355214 4.111651 36 H 2.447841 7.243665 10.599966 6.037767 6.842577 37 H 4.419285 8.733946 11.357563 6.574317 7.300252 38 H 6.766168 10.809413 12.671114 7.978634 8.805134 39 H 7.118209 9.740337 9.732069 5.787300 7.455015 40 H 4.921869 7.361146 7.946760 3.611230 5.605521 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989788 6.112974 43 H 7.363310 2.554621 4.507585 5.765148 5.436249 44 H 4.147544 2.310566 6.148625 3.359227 2.072243 45 H 3.493718 3.840095 6.765680 2.719871 2.043210 46 H 4.204664 4.648918 5.471703 2.621516 5.175840 47 H 3.462408 4.386880 6.570149 3.939622 5.954463 48 H 4.608778 3.468554 4.877591 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428835 0.000000 9 N 9.174328 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949286 0.000000 11 C 2.201495 1.321381 5.661948 11.333845 2.085491 12 C 2.431347 3.599747 3.369478 10.035827 3.469843 13 C 3.294096 4.408518 2.965742 10.002565 4.286391 14 C 4.606000 5.890923 2.475703 10.044541 5.723481 15 C 5.733889 6.924710 3.169293 10.357382 6.776257 16 C 4.709289 6.425942 1.304314 8.888202 5.980351 17 C 6.026520 8.034774 2.305407 7.756077 7.342360 18 C 5.239040 7.363632 1.377528 6.858529 6.544696 19 C 8.241505 10.387376 6.482331 1.162447 9.101412 20 C 5.627297 7.864368 2.461130 5.389824 6.850489 21 C 6.544141 8.796209 3.730672 4.829841 7.723938 22 C 7.267430 9.518151 4.875012 3.508292 8.339700 23 C 7.187722 9.398182 5.085758 2.591224 8.166579 24 C 6.361108 8.529380 4.248287 3.509031 7.341343 25 C 5.528334 7.723628 2.867694 4.831147 6.642128 26 C 4.020018 4.364046 4.422005 11.336536 4.649146 27 C 4.392767 4.472593 5.178354 11.502849 4.771722 28 C 5.477257 5.047315 6.527625 12.816207 5.617902 29 C 6.168895 5.503010 7.202513 13.906877 6.291065 30 C 5.910144 5.410799 6.683838 13.779430 6.198064 31 C 4.904456 4.860918 5.358901 12.560482 5.426616 32 H 2.100159 2.150233 6.354098 9.653353 1.081882 33 H 3.230263 2.148814 6.155134 12.277574 3.145609 34 H 3.250706 5.033363 1.907764 8.156680 4.390502 35 H 5.082882 6.124313 3.320606 10.941214 6.138535 36 H 6.896277 8.924530 3.349373 7.712747 8.196452 37 H 6.916035 9.122428 4.071973 5.633674 8.120441 38 H 8.100665 10.332445 5.833657 3.490685 9.141742 39 H 6.617810 8.672943 4.888206 3.492413 7.477160 40 H 5.113181 7.202325 2.520603 5.645557 6.203463 41 H 4.183816 4.542647 4.921152 10.694482 4.576748 42 H 7.116276 6.228517 8.275874 14.908419 7.115918 43 H 6.706925 6.081066 7.445290 14.692672 6.967124 44 H 3.259191 3.956114 4.080558 10.965848 4.116205 45 H 2.519572 4.185867 2.760093 9.209537 3.748491 46 H 5.634117 6.957478 2.985752 9.629459 6.661379 47 H 6.633651 7.914398 3.468597 10.539647 7.738004 48 H 6.077372 6.932106 4.175955 11.318644 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379093 1.552353 0.000000 14 C 4.787491 2.541779 1.563910 0.000000 15 C 5.882672 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782646 4.811808 3.912256 4.669380 18 C 6.668401 4.379653 4.264191 3.667535 4.343076 19 C 10.372475 8.959380 8.919463 8.913839 9.256534 20 C 7.384582 5.359482 5.276395 4.929843 5.474040 21 C 8.377960 6.405275 6.523198 6.142311 6.763309 22 C 9.257173 7.483817 7.588856 7.339880 7.878805 23 C 9.254701 7.671070 7.620578 7.537463 7.927696 24 C 8.365500 6.824790 6.588375 6.593487 6.867877 25 C 7.388035 5.626412 5.333145 5.231902 5.558172 26 C 3.299399 2.514436 1.523585 2.534723 2.994947 27 C 3.722120 3.582388 2.532631 3.619746 3.661448 28 C 4.383950 4.722564 3.806927 4.766821 4.654220 29 C 4.687382 5.081692 4.350803 5.121835 5.093488 30 C 4.352960 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108388 2.562023 3.123647 3.613935 32 H 3.130444 4.456586 5.211672 6.627659 7.626977 33 H 1.081165 2.856223 3.584160 4.860730 5.903612 34 H 4.393251 2.660801 1.921889 2.471305 3.063474 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125352 5.740516 5.871099 4.948550 5.668964 37 H 8.624003 6.561607 6.817065 6.309183 7.040486 38 H 10.097011 8.346866 8.551739 8.271209 8.857156 39 H 8.612346 7.280018 6.928644 7.069270 7.210597 40 H 6.834604 5.136173 4.614371 4.607185 4.787167 41 H 4.015238 3.823539 2.724450 3.859963 3.813354 42 H 5.519589 6.129675 5.434664 6.172694 6.057647 43 H 4.999100 5.073584 4.697649 5.095490 5.347856 44 H 2.719970 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066952 4.219815 2.782663 2.168291 1.092490 47 H 6.834403 4.707280 3.511177 2.170260 1.092926 48 H 5.862716 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157942 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749564 10.282116 6.756338 27 C 4.868423 7.230354 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848203 8.740505 29 C 6.573663 8.983877 8.545986 12.899220 9.539434 30 C 5.869056 8.214324 7.959012 12.720564 9.088495 31 C 4.527719 6.852620 6.606899 11.480720 7.760639 32 H 6.766104 7.943253 7.057142 8.899298 7.152640 33 H 5.721521 7.617189 7.213856 11.286201 8.078248 34 H 2.424904 4.172534 3.157305 7.094214 3.769957 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825992 2.737689 2.728292 4.581594 2.162592 38 H 6.863059 5.066324 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674478 3.407269 40 H 3.779525 4.033439 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622582 13.916737 10.609861 43 H 6.514816 8.776120 8.661960 13.615663 9.866206 44 H 3.377435 5.133828 5.001943 9.873155 6.122242 45 H 2.553698 3.920518 3.531730 8.119384 4.475508 46 H 2.763881 4.792073 4.182823 8.565709 5.078425 47 H 2.689416 4.480476 4.393010 9.429874 5.578905 48 H 3.434330 5.703755 5.399354 10.233992 6.521537 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070784 9.022841 7.913544 6.703403 27 C 8.694177 9.600962 9.353261 8.130386 7.046303 28 C 10.076945 10.983912 10.711872 9.467201 8.407670 29 C 10.839562 11.846177 11.700409 10.510419 9.369547 30 C 10.323218 11.429822 11.446946 10.351623 9.121685 31 C 8.969771 10.100251 10.178814 9.135870 7.874097 32 H 7.935242 8.383782 8.106412 7.335182 6.827086 33 H 9.098252 10.062474 10.118097 9.212567 8.154983 34 H 5.102220 5.996369 5.841030 4.723044 3.529154 35 H 6.800781 8.069994 8.397527 7.540877 6.166310 36 H 2.928331 4.248924 5.272121 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658447 7.383505 6.400743 42 H 11.916878 12.912456 12.737795 11.527240 10.408348 43 H 11.054544 12.213351 12.313459 11.264013 10.001443 44 H 7.089069 8.246178 8.555601 7.777354 6.541471 45 H 5.419157 6.518022 6.812568 6.091504 4.901704 46 H 6.433535 7.420454 7.299715 6.144561 4.914761 47 H 6.773997 7.930221 8.086153 7.123688 5.812313 48 H 7.826129 8.928371 8.927827 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619004 5.602827 6.421561 7.185112 7.198481 33 H 3.146056 3.667055 4.075636 4.067781 3.593453 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039581 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335679 9.140622 10.510385 11.159356 10.518563 38 H 10.050188 10.625922 12.011070 12.843944 12.381483 39 H 8.135188 8.166962 9.449443 10.585153 10.568397 40 H 5.882139 6.108450 7.447385 8.458356 8.302517 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984974 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321363 3.651563 4.732840 5.438469 5.221471 47 H 4.004154 4.723184 5.635489 5.956698 5.402649 48 H 2.662883 3.187417 3.923985 4.232597 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464850 0.000000 33 H 3.094779 4.161744 0.000000 34 H 4.431292 5.021872 4.968825 0.000000 35 H 2.829145 7.117636 4.768026 3.475603 0.000000 36 H 7.850471 8.748180 8.540551 5.215072 5.204979 37 H 9.141740 8.398333 9.278428 5.632265 6.814799 38 H 11.035870 9.143832 10.905563 7.021001 8.938998 39 H 9.430094 7.381628 9.485132 5.010793 8.078682 40 H 7.114309 6.455543 7.563541 2.741033 5.624198 41 H 3.368866 5.263980 4.229912 3.170420 4.520193 42 H 3.389600 7.965419 4.834769 6.929699 6.060202 43 H 2.135722 7.988071 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678460 3.641384 2.557890 45 H 4.104094 4.598000 3.787165 2.554565 3.024516 46 H 4.246285 7.404452 6.242968 2.640670 3.062152 47 H 4.424729 8.586370 6.822059 3.872558 2.512545 48 H 3.062970 7.870793 5.724478 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802587 10.084130 7.318134 5.417751 42 H 11.087428 12.242496 13.915519 11.560479 9.477010 43 H 9.722763 11.166673 13.133769 11.533028 9.224036 44 H 6.024556 7.104024 9.055579 8.290714 6.096712 45 H 4.825723 5.525554 7.338755 6.660941 4.587005 46 H 5.803485 6.868651 8.445210 6.372336 4.036967 47 H 5.371173 6.958310 8.858500 7.543625 5.157167 48 H 6.700473 8.105881 9.917538 8.081705 5.697185 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528542 0.000000 45 H 4.562661 7.194098 6.082347 1.772484 0.000000 46 H 3.490579 6.393713 6.056790 4.762207 4.403497 47 H 4.891595 6.870749 5.982613 4.904770 4.822385 48 H 3.550471 5.129569 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693643560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000006 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1981 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2216 1096. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 0.000000456 0.000000169 2 9 0.000000319 0.000000998 0.000000598 3 9 -0.000000230 0.000000554 -0.000000003 4 8 -0.000000077 0.000000020 -0.000000079 5 7 0.000000538 -0.000000144 0.000000463 6 7 0.000000548 -0.000000457 0.000000336 7 7 0.000000862 -0.000000369 0.000000586 8 7 -0.000000083 -0.000000036 -0.000000101 9 7 -0.000000455 -0.000001940 -0.000001059 10 6 0.000000723 -0.000000597 0.000000361 11 6 0.000000688 -0.000000016 0.000000586 12 6 0.000000397 0.000000195 0.000000345 13 6 0.000000057 0.000000314 0.000000171 14 6 -0.000000104 0.000000535 0.000000082 15 6 -0.000000468 0.000000762 -0.000000119 16 6 -0.000000247 0.000000392 0.000000034 17 6 -0.000000064 0.000000056 -0.000000087 18 6 -0.000000151 -0.000000157 -0.000000153 19 6 -0.000000285 -0.000001704 -0.000000807 20 6 -0.000000207 -0.000000546 -0.000000401 21 6 -0.000000147 -0.000000749 -0.000000398 22 6 -0.000000279 -0.000001063 -0.000000500 23 6 -0.000000347 -0.000001263 -0.000000741 24 6 -0.000000405 -0.000001069 -0.000000821 25 6 -0.000000416 -0.000000678 -0.000000568 26 6 0.000000038 0.000000555 0.000000215 27 6 -0.000000084 0.000000441 0.000000074 28 6 -0.000000124 0.000000702 0.000000118 29 6 0.000000049 0.000000982 0.000000374 30 6 0.000000160 0.000001106 0.000000540 31 6 0.000000123 0.000000899 0.000000418 32 1 0.000000776 -0.000000927 0.000000334 33 1 0.000000746 0.000000260 0.000000723 34 1 -0.000000132 -0.000000110 -0.000000126 35 1 0.000000008 0.000000808 0.000000276 36 1 -0.000000064 0.000000022 -0.000000059 37 1 0.000000012 -0.000000643 -0.000000219 38 1 -0.000000112 -0.000001267 -0.000000520 39 1 -0.000000515 -0.000001206 -0.000000869 40 1 -0.000000417 -0.000000569 -0.000000541 41 1 -0.000000210 0.000000196 -0.000000088 42 1 0.000000015 0.000001159 0.000000416 43 1 0.000000265 0.000001357 0.000000687 44 1 0.000000499 0.000000381 0.000000599 45 1 0.000000411 0.000000010 0.000000325 46 1 -0.000000569 0.000000517 -0.000000308 47 1 -0.000000572 0.000000899 -0.000000178 48 1 -0.000000468 0.000000932 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000569 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 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 2.36D-11 DEPred=-3.14D-12 R=-7.52D+00 Trust test=-7.52D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.21206244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.538395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.976206 6.694760 2 9 0 -1.996081 10.814601 2.800346 3 9 0 2.385669 9.362123 -0.037220 4 8 0 1.081141 8.426674 4.478194 5 7 0 1.112119 11.203148 5.091039 6 7 0 2.121027 10.930779 5.943347 7 7 0 2.693682 12.620078 4.554214 8 7 0 -0.489480 7.380935 6.490351 9 7 0 3.765185 4.212927 11.971181 10 6 0 3.042584 11.805235 5.581966 11 6 0 1.470627 12.207265 4.271778 12 6 0 -0.110442 10.433801 5.115697 13 6 0 -0.055380 9.193667 4.183585 14 6 0 -1.352722 8.342378 4.378586 15 6 0 -1.365416 7.118365 3.455841 16 6 0 -1.475691 7.893885 5.808072 17 6 0 -2.183922 7.277323 8.050168 18 6 0 -0.864561 7.032005 7.769078 19 6 0 2.980343 4.693068 11.260710 20 6 0 0.123023 6.437691 8.679481 21 6 0 -0.115294 6.360958 10.059320 22 6 0 0.815498 5.787404 10.908883 23 6 0 2.015232 5.282812 10.387688 24 6 0 2.268807 5.360818 9.012043 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068226 9.646936 2.734247 27 6 0 1.184629 9.290383 1.977402 28 6 0 1.298764 9.721228 0.664967 29 6 0 0.334483 10.506837 0.054047 30 6 0 -0.784007 10.869559 0.796808 31 6 0 -0.896214 10.438671 2.108272 32 1 0 3.999162 11.859963 6.084393 33 1 0 0.817758 12.603234 3.506344 34 1 0 0.899803 7.981504 5.328986 35 1 0 -2.211592 8.976515 4.141973 36 1 0 -2.733932 7.069882 8.956922 37 1 0 -1.029189 6.767784 10.479551 38 1 0 0.623814 5.734981 11.975144 39 1 0 3.197297 4.970235 8.609494 40 1 0 1.519204 5.987902 7.105243 41 1 0 1.957969 8.676785 2.422367 42 1 0 0.457837 10.824864 -0.975037 43 1 0 -1.571150 11.482249 0.371402 44 1 0 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6.333108 9.520158 4.973997 5.918820 18 C 2.540691 6.346390 8.771074 4.069494 5.336440 19 C 8.183348 11.567874 12.239155 7.971781 9.161672 20 C 3.979761 7.629690 9.468514 4.746036 6.046884 21 C 4.695407 8.721525 10.825984 6.070223 7.045364 22 C 6.069392 9.946158 11.621584 6.956297 7.953966 23 C 6.759371 10.210733 11.200746 6.758588 7.995028 24 C 6.292598 9.301516 9.895113 5.600518 7.130569 25 C 4.977810 7.982463 8.958204 4.462487 6.107421 26 C 5.260608 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588038 4.075698 1.342902 4.032856 4.671299 29 C 7.834921 3.615025 2.350759 4.945468 5.144012 30 C 6.921819 2.342287 3.607605 4.795735 4.706060 31 C 5.601529 1.352775 4.066060 3.684372 3.676238 32 H 7.996731 6.915250 6.805638 4.783533 3.123007 33 H 6.773501 3.408128 5.051731 4.296221 2.134982 34 H 4.098493 4.775626 5.736730 0.977193 3.237388 35 H 2.843256 2.285819 6.224883 3.355214 4.111651 36 H 2.447841 7.243671 10.599966 6.037771 6.842591 37 H 4.419284 8.733945 11.357566 6.574320 7.300254 38 H 6.766167 10.809408 12.671116 7.978635 8.805123 39 H 7.118210 9.740328 9.732064 5.787290 7.454978 40 H 4.921870 7.361141 7.946755 3.611218 5.605491 41 H 6.555467 4.510836 2.588858 2.248957 3.770913 42 H 8.868627 4.502815 2.595313 5.989788 6.112975 43 H 7.363316 2.554622 4.507585 5.765148 5.436250 44 H 4.147563 2.310565 6.148626 3.359228 2.072243 45 H 3.493737 3.840093 6.765682 2.719871 2.043209 46 H 4.204655 4.648918 5.471696 2.621515 5.175838 47 H 3.462393 4.386883 6.570144 3.939622 5.954463 48 H 4.608769 3.468556 4.877586 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428823 0.000000 9 N 9.174289 11.262314 7.627447 0.000000 10 C 1.320809 1.357195 5.733678 9.949239 0.000000 11 C 2.201495 1.321381 5.661938 11.333810 2.085491 12 C 2.431347 3.599747 3.369471 10.035807 3.469843 13 C 3.294096 4.408515 2.965739 10.002557 4.286390 14 C 4.606000 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924706 3.169299 10.357396 6.776254 16 C 4.709289 6.425942 1.304314 8.888203 5.980350 17 C 6.026527 8.034784 2.305407 7.756078 7.342369 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241469 10.387336 6.482332 1.162447 9.101369 20 C 5.627281 7.864352 2.461130 5.389824 6.850472 21 C 6.544130 8.796200 3.730672 4.829842 7.723927 22 C 7.267411 9.518132 4.875011 3.508292 8.339679 23 C 7.187691 9.398148 5.085758 2.591224 8.166542 24 C 6.361069 8.529339 4.248288 3.509031 7.341299 25 C 5.528302 7.723594 2.867695 4.831147 6.642092 26 C 4.020021 4.364043 4.422003 11.336530 4.649147 27 C 4.392773 4.472591 5.178353 11.502845 4.771724 28 C 5.477264 5.047313 6.527624 12.816203 5.617906 29 C 6.168899 5.503009 7.202512 13.906873 6.291068 30 C 5.910147 5.410798 6.683836 13.779423 6.198066 31 C 4.904459 4.860917 5.358899 12.560474 5.426617 32 H 2.100158 2.150233 6.354085 9.653299 1.081882 33 H 3.230262 2.148814 6.155125 12.277542 3.145609 34 H 3.250700 5.033353 1.907762 8.156675 4.390493 35 H 5.082882 6.124313 3.320606 10.941212 6.138534 36 H 6.896289 8.924545 3.349373 7.712748 8.196465 37 H 6.916035 9.122430 4.071972 5.633674 8.120442 38 H 8.100651 10.332430 5.833656 3.490685 9.141726 39 H 6.617763 8.672890 4.888207 3.492413 7.477104 40 H 5.113143 7.202285 2.520604 5.645557 6.203420 41 H 4.183823 4.542643 4.921150 10.694480 4.576751 42 H 7.116281 6.228516 8.275873 14.908415 7.115921 43 H 6.706926 6.081066 7.445288 14.692665 6.967126 44 H 3.259191 3.956116 4.080552 10.965828 4.116206 45 H 2.519570 4.185868 2.760084 9.209515 3.748490 46 H 5.634116 6.957470 2.985761 9.629477 6.661374 47 H 6.633650 7.914394 3.468605 10.539665 7.738001 48 H 6.077374 6.932102 4.175961 11.318658 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206684 4.782656 4.811812 3.912256 4.669375 18 C 6.668398 4.379651 4.264191 3.667535 4.343079 19 C 10.372442 8.959361 8.919456 8.913839 9.256547 20 C 7.384570 5.359474 5.276392 4.929843 5.474047 21 C 8.377953 6.405270 6.523197 6.142311 6.763314 22 C 9.257158 7.483807 7.588853 7.339880 7.878812 23 C 9.254674 7.671054 7.620572 7.537464 7.927707 24 C 8.365467 6.824770 6.588367 6.593488 6.867891 25 C 7.388007 5.626395 5.333137 5.231903 5.558185 26 C 3.299396 2.514436 1.523585 2.534723 2.994945 27 C 3.722116 3.582389 2.532631 3.619745 3.661444 28 C 4.383948 4.722565 3.806927 4.766820 4.654216 29 C 4.687380 5.081692 4.350804 5.121834 5.093486 30 C 4.352958 4.392765 3.848346 4.420319 4.634646 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211671 6.627658 7.626974 33 H 1.081165 2.856223 3.584156 4.860729 5.903608 34 H 4.393243 2.660798 1.921889 2.471307 3.063478 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125367 5.740528 5.871103 4.948550 5.668958 37 H 8.624005 6.561608 6.817067 6.309182 7.040487 38 H 10.096999 8.346859 8.551737 8.271209 8.857162 39 H 8.612303 7.279994 6.928633 7.069271 7.210614 40 H 6.834571 5.136153 4.614362 4.607187 4.787183 41 H 4.015235 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129675 5.434664 6.172694 6.057645 43 H 4.999099 5.073584 4.697649 5.095491 5.347857 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732217 4.175423 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541040 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282111 6.756335 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214327 7.959012 12.720559 9.088493 31 C 4.527720 6.852624 6.606899 11.480713 7.760637 32 H 6.766102 7.943261 7.057135 8.899249 7.152620 33 H 5.721523 7.617201 7.213854 11.286172 8.078238 34 H 2.424906 4.172537 3.157306 7.094209 3.769955 35 H 2.118849 4.261691 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215165 6.603759 2.939189 37 H 4.825991 2.737688 2.728292 4.581594 2.162592 38 H 6.863058 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779527 4.033439 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050785 9.622581 13.916733 10.609859 43 H 6.514817 8.776124 8.661960 13.615656 9.866204 44 H 3.377438 5.133839 5.001942 9.873136 6.122235 45 H 2.553701 3.920530 3.531728 8.119364 4.475499 46 H 2.763882 4.792070 4.182828 8.565726 5.078435 47 H 2.689415 4.480468 4.393012 9.429891 5.578913 48 H 3.434330 5.703751 5.399356 10.234005 6.521544 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070781 9.022836 7.913538 6.703398 27 C 8.694178 9.600962 9.353258 8.130381 7.046298 28 C 10.076946 10.983912 10.711870 9.467197 8.407667 29 C 10.839562 11.846176 11.700406 10.510414 9.369543 30 C 10.323216 11.429820 11.446941 10.351617 9.121681 31 C 8.969769 10.100248 10.178808 9.135864 7.874092 32 H 7.935229 8.383758 8.106371 7.335131 6.827046 33 H 9.098247 10.062461 10.118073 9.212537 8.154959 34 H 5.102220 5.996368 5.841026 4.723036 3.529147 35 H 6.800779 8.069992 8.397525 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037406 8.658445 7.383501 6.400738 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054542 12.213347 12.313454 11.264007 10.001438 44 H 7.089064 8.246168 8.555585 7.777335 6.541456 45 H 5.419151 6.518011 6.812549 6.091482 4.901685 46 H 6.433542 7.420465 7.299731 6.144580 4.914777 47 H 6.774002 7.930230 8.086168 7.123707 5.812330 48 H 7.826134 8.928378 8.927838 7.816205 6.534741 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602830 6.421566 7.185116 7.198483 33 H 3.146050 3.667047 4.075628 4.067775 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335680 9.140625 10.510387 11.159357 10.518564 38 H 10.050186 10.625923 12.011071 12.843943 12.381480 39 H 8.135179 8.166955 9.449437 10.585147 10.568390 40 H 5.882132 6.108443 7.447380 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732835 5.438465 5.221469 47 H 4.004152 4.723180 5.635486 5.956696 5.402649 48 H 2.662882 3.187413 3.923981 4.232594 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464852 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021863 4.968817 0.000000 35 H 2.829146 7.117636 4.768027 3.475604 0.000000 36 H 7.850475 8.748192 8.540567 5.215075 5.204980 37 H 9.141740 8.398334 9.278432 5.632268 6.814797 38 H 11.035867 9.143813 10.905553 7.021001 8.938995 39 H 9.430086 7.381563 9.485094 5.010784 8.078682 40 H 7.114304 6.455496 7.563512 2.741021 5.624199 41 H 3.368866 5.263984 4.229904 3.170420 4.520191 42 H 3.389600 7.965423 4.834762 6.929700 6.060202 43 H 2.135722 7.988073 4.097725 6.552745 4.572317 44 H 2.805730 5.153782 2.678464 3.641382 2.557892 45 H 4.104093 4.597999 3.787166 2.554562 3.024515 46 H 4.246283 7.404448 6.242961 2.640675 3.062152 47 H 4.424729 8.586367 6.822056 3.872561 2.512546 48 H 3.062970 7.870792 5.724473 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802591 10.084132 7.318127 5.417743 42 H 11.087430 12.242497 13.915518 11.560474 9.477006 43 H 9.722767 11.166673 13.133765 11.533021 9.224032 44 H 6.024570 7.104024 9.055570 8.290692 6.096695 45 H 4.825738 5.525556 7.338746 6.660915 4.586983 46 H 5.803479 6.868654 8.445220 6.372358 4.036987 47 H 5.371162 6.958309 8.858506 7.543648 5.157188 48 H 6.700468 8.105881 9.917544 8.081722 5.697200 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393709 6.056789 4.762208 4.403497 47 H 4.891589 6.870747 5.982615 4.904772 4.822386 48 H 3.550467 5.129567 4.542701 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697497801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000013 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2823. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 0.000000514 0.000000121 2 9 0.000000275 0.000000998 0.000000604 3 9 -0.000000233 0.000000574 -0.000000000 4 8 -0.000000115 -0.000000005 -0.000000068 5 7 0.000000555 -0.000000028 0.000000363 6 7 0.000000615 -0.000000537 0.000000327 7 7 0.000000751 -0.000000349 0.000000580 8 7 -0.000000253 0.000000041 -0.000000207 9 7 -0.000000457 -0.000001946 -0.000001061 10 6 0.000000727 -0.000000602 0.000000406 11 6 0.000000762 0.000000001 0.000000589 12 6 0.000000340 0.000000101 0.000000426 13 6 0.000000042 0.000000328 0.000000144 14 6 -0.000000125 0.000000591 0.000000108 15 6 -0.000000442 0.000000711 -0.000000144 16 6 0.000000029 0.000000296 0.000000000 17 6 -0.000000089 0.000000091 0.000000014 18 6 -0.000000164 -0.000000189 -0.000000191 19 6 -0.000000459 -0.000001612 -0.000000958 20 6 -0.000000203 -0.000000554 -0.000000339 21 6 -0.000000099 -0.000000742 -0.000000332 22 6 -0.000000112 -0.000001138 -0.000000576 23 6 -0.000000339 -0.000001272 -0.000000722 24 6 -0.000000434 -0.000001081 -0.000000653 25 6 -0.000000320 -0.000000749 -0.000000540 26 6 0.000000045 0.000000563 0.000000241 27 6 -0.000000113 0.000000475 0.000000084 28 6 -0.000000088 0.000000649 0.000000178 29 6 0.000000004 0.000001003 0.000000354 30 6 0.000000161 0.000001102 0.000000487 31 6 0.000000218 0.000000862 0.000000480 32 1 0.000000768 -0.000000905 0.000000344 33 1 0.000000744 0.000000242 0.000000725 34 1 -0.000000130 -0.000000065 -0.000000173 35 1 -0.000000012 0.000000789 0.000000275 36 1 -0.000000047 0.000000019 -0.000000018 37 1 -0.000000015 -0.000000611 -0.000000219 38 1 -0.000000114 -0.000001255 -0.000000547 39 1 -0.000000552 -0.000001213 -0.000000875 40 1 -0.000000438 -0.000000565 -0.000000571 41 1 -0.000000185 0.000000217 -0.000000101 42 1 0.000000015 0.000001159 0.000000415 43 1 0.000000254 0.000001352 0.000000690 44 1 0.000000535 0.000000402 0.000000538 45 1 0.000000387 -0.000000008 0.000000350 46 1 -0.000000594 0.000000514 -0.000000316 47 1 -0.000000580 0.000000904 -0.000000171 48 1 -0.000000470 0.000000930 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.27D-12 DEPred=-3.54D-12 R= 6.43D-01 Trust test= 6.43D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.58317958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 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0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000019 0.000004 NO Predicted change in Energy=-5.375728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976223 6.694766 2 9 0 -1.996083 10.814590 2.800340 3 9 0 2.385681 9.362131 -0.037214 4 8 0 1.081146 8.426679 4.478198 5 7 0 1.112111 11.203158 5.091035 6 7 0 2.121025 10.930793 5.943336 7 7 0 2.693657 12.620107 4.554212 8 7 0 -0.489477 7.380932 6.490351 9 7 0 3.765173 4.212891 11.971175 10 6 0 3.042572 11.805259 5.581957 11 6 0 1.470605 12.207284 4.271778 12 6 0 -0.110445 10.433803 5.115696 13 6 0 -0.055377 9.193668 4.183585 14 6 0 -1.352717 8.342375 4.378587 15 6 0 -1.365405 7.118359 3.455845 16 6 0 -1.475686 7.893887 5.808073 17 6 0 -2.183915 7.277340 8.050175 18 6 0 -0.864557 7.032010 7.769082 19 6 0 2.980334 4.693041 11.260705 20 6 0 0.123025 6.437690 8.679483 21 6 0 -0.115282 6.360977 10.059325 22 6 0 0.815506 5.787414 10.908886 23 6 0 2.015226 5.282794 10.387686 24 6 0 2.268791 5.360781 9.012038 25 6 0 1.328245 5.933700 8.171151 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290387 1.977406 28 6 0 1.298772 9.721230 0.664970 29 6 0 0.334487 10.506833 0.054046 30 6 0 -0.784005 10.869550 0.796804 31 6 0 -0.896212 10.438665 2.108269 32 1 0 3.999152 11.859994 6.084380 33 1 0 0.817729 12.603252 3.506350 34 1 0 0.899807 7.981507 5.328989 35 1 0 -2.211589 8.976508 4.141970 36 1 0 -2.733923 7.069906 8.956931 37 1 0 -1.029165 6.767826 10.479559 38 1 0 0.623831 5.735007 11.975149 39 1 0 3.197270 4.970175 8.609485 40 1 0 1.519184 5.987858 7.105238 41 1 0 1.957979 8.676794 2.422373 42 1 0 0.457842 10.824859 -0.975038 43 1 0 -1.571151 11.482235 0.371395 44 1 0 -0.941239 11.084634 4.838254 45 1 0 -0.252086 10.109414 6.148106 46 1 0 -0.484087 6.498934 3.637848 47 1 0 -2.259484 6.516004 3.635504 48 1 0 -1.365073 7.426617 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880610 5.595561 2.843478 0.000000 6 N 5.929240 5.180976 6.188515 3.081975 1.348521 7 N 7.626366 5.322558 5.638302 4.493419 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342942 12.683797 13.138457 9.005815 10.160654 10 C 7.209980 5.840108 6.162423 4.059592 2.080916 11 C 6.591069 4.015303 5.244013 3.806213 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806517 5.595232 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713113 6.333102 9.520159 4.973995 5.918812 18 C 2.540691 6.346389 8.771075 4.069494 5.336443 19 C 8.183347 11.567881 12.239158 7.971786 9.161698 20 C 3.979761 7.629692 9.468515 4.746038 6.046895 21 C 4.695408 8.721522 10.825980 6.070218 7.045361 22 C 6.069392 9.946157 11.621581 6.956294 7.953970 23 C 6.759370 10.210739 11.200748 6.758592 7.995051 24 C 6.292597 9.301526 9.895121 5.600530 7.130606 25 C 4.977809 7.982472 8.958212 4.462500 6.107456 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795734 4.706057 31 C 5.601523 1.352775 4.066060 3.684372 3.676235 32 H 7.996722 6.915246 6.805624 4.783538 3.123007 33 H 6.773481 3.408123 5.051751 4.296235 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599967 6.037768 6.842580 37 H 4.419285 8.733936 11.357557 6.574309 7.300234 38 H 6.766168 10.809405 12.671109 7.978629 8.805119 39 H 7.118208 9.740343 9.732079 5.787308 7.455029 40 H 4.921867 7.361154 7.946770 3.611241 5.605540 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363310 2.554621 4.507585 5.765148 5.436246 44 H 4.147544 2.310566 6.148626 3.359227 2.072243 45 H 3.493722 3.840096 6.765680 2.719871 2.043210 46 H 4.204662 4.648919 5.471704 2.621515 5.175840 47 H 3.462407 4.386881 6.570149 3.939622 5.954464 48 H 4.608777 3.468556 4.877590 3.357379 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174326 11.262360 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949287 0.000000 11 C 2.201495 1.321381 5.661948 11.333845 2.085490 12 C 2.431347 3.599747 3.369475 10.035823 3.469843 13 C 3.294094 4.408519 2.965741 10.002564 4.286391 14 C 4.606000 5.890924 2.475703 10.044542 5.723481 15 C 5.733887 6.924712 3.169294 10.357384 6.776257 16 C 4.709291 6.425943 1.304314 8.888202 5.980353 17 C 6.026525 8.034776 2.305407 7.756077 7.342365 18 C 5.239042 7.363634 1.377528 6.858529 6.544699 19 C 8.241504 10.387378 6.482332 1.162447 9.101413 20 C 5.627298 7.864369 2.461130 5.389824 6.850492 21 C 6.544132 8.796199 3.730671 4.829841 7.723930 22 C 7.267421 9.518142 4.875010 3.508292 8.339692 23 C 7.187721 9.398183 5.085758 2.591224 8.166580 24 C 6.361117 8.529393 4.248288 3.509031 7.341356 25 C 5.528345 7.723641 2.867696 4.831147 6.642142 26 C 4.020014 4.364045 4.422004 11.336536 4.649143 27 C 4.392762 4.472595 5.178354 11.502850 4.771718 28 C 5.477252 5.047315 6.527625 12.816208 5.617897 29 C 6.168889 5.503008 7.202513 13.906878 6.291059 30 C 5.910139 5.410795 6.683837 13.779430 6.198059 31 C 4.904452 4.860915 5.358900 12.560481 5.426612 32 H 2.100158 2.150233 6.354100 9.653356 1.081882 33 H 3.230263 2.148814 6.155134 12.277574 3.145609 34 H 3.250705 5.033367 1.907764 8.156680 4.390503 35 H 5.082883 6.124312 3.320606 10.941214 6.138535 36 H 6.896284 8.924534 3.349373 7.712746 8.196458 37 H 6.916019 9.122409 4.071970 5.633674 8.120424 38 H 8.100652 10.332429 5.833655 3.490685 9.141728 39 H 6.617826 8.672965 4.888208 3.492413 7.477181 40 H 5.113202 7.202350 2.520606 5.645557 6.203487 41 H 4.183811 4.542651 4.921153 10.694484 4.576746 42 H 7.116270 6.228514 8.275874 14.908420 7.115912 43 H 6.706920 6.081060 7.445289 14.692671 6.967118 44 H 3.259192 3.956113 4.080554 10.965843 4.116205 45 H 2.519574 4.185867 2.760090 9.209532 3.748492 46 H 5.634116 6.957481 2.985754 9.629461 6.661379 47 H 6.633650 7.914399 3.468599 10.539650 7.738004 48 H 6.077370 6.932106 4.175956 11.318646 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206673 4.782646 4.811808 3.912256 4.669380 18 C 6.668401 4.379650 4.264190 3.667535 4.343077 19 C 10.372474 8.959376 8.919462 8.913839 9.256536 20 C 7.384582 5.359479 5.276395 4.929843 5.474042 21 C 8.377950 6.405264 6.523192 6.142310 6.763312 22 C 9.257163 7.483807 7.588851 7.339879 7.878808 23 C 9.254701 7.671066 7.620577 7.537463 7.927698 24 C 8.365510 6.824793 6.588379 6.593488 6.867878 25 C 7.388046 5.626416 5.333149 5.231903 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722124 3.582388 2.532631 3.619746 3.661448 28 C 4.383954 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093488 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856223 3.584163 4.860731 5.903615 34 H 4.393255 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125353 5.740517 5.871099 4.948550 5.668963 37 H 8.623984 6.561590 6.817056 6.309180 7.040489 38 H 10.096995 8.346852 8.551732 8.271207 8.857159 39 H 8.612364 7.280026 6.928650 7.069272 7.210597 40 H 6.834625 5.136185 4.614381 4.607189 4.787166 41 H 4.015245 3.823539 2.724450 3.859963 3.813354 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095490 5.347857 44 H 2.719969 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732217 4.175423 46 H 6.066955 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707280 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025830 2.501382 3.715933 1.402369 22 C 5.975372 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762349 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749564 10.282116 6.756337 27 C 4.868423 7.230355 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740506 29 C 6.573663 8.983877 8.545986 12.899221 9.539434 30 C 5.869055 8.214324 7.959011 12.720564 9.088494 31 C 4.527719 6.852620 6.606898 11.480719 7.760638 32 H 6.766106 7.943260 7.057146 8.899301 7.152643 33 H 5.721521 7.617187 7.213855 11.286200 8.078247 34 H 2.424905 4.172535 3.157306 7.094214 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825989 2.737691 2.728292 4.581594 2.162592 38 H 6.863058 5.066325 4.646345 2.673804 3.406756 39 H 6.183245 5.881581 4.632050 2.674478 3.407269 40 H 3.779527 4.033436 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609861 43 H 6.514816 8.776120 8.661959 13.615662 9.866205 44 H 3.377433 5.133826 5.001939 9.873149 6.122237 45 H 2.553699 3.920519 3.531727 8.119378 4.475504 46 H 2.763881 4.792073 4.182824 8.565711 5.078427 47 H 2.689416 4.480476 4.393011 9.429877 5.578907 48 H 3.434330 5.703755 5.399354 10.233994 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030440 9.070779 9.022840 7.913548 6.703408 27 C 8.694173 9.600959 9.353261 8.130390 7.046308 28 C 10.076941 10.983909 10.711873 9.467206 8.407675 29 C 10.839558 11.846174 11.700409 10.510423 9.369551 30 C 10.323212 11.429818 11.446945 10.351626 9.121689 31 C 8.969765 10.100246 10.178813 9.135873 7.874101 32 H 7.935234 8.383775 8.106415 7.335196 6.827101 33 H 9.098241 10.062464 10.118096 9.212576 8.154993 34 H 5.102216 5.996366 5.841030 4.723047 3.529159 35 H 6.800779 8.069992 8.397526 7.540878 6.166312 36 H 2.928333 4.248925 5.272120 5.286899 4.290644 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037403 8.658448 7.383511 6.400748 42 H 11.916874 12.912452 12.737795 11.527245 10.408353 43 H 11.054538 12.213346 12.313458 11.264016 10.001446 44 H 7.089057 8.246166 8.555596 7.777356 6.541474 45 H 5.419145 6.518010 6.812562 6.091506 4.901708 46 H 6.433538 7.420458 7.299717 6.144562 4.914761 47 H 6.774002 7.930226 8.086156 7.123688 5.812312 48 H 7.826131 8.928373 8.927828 7.816192 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602822 6.421554 7.185105 7.198474 33 H 3.146061 3.667065 4.075646 4.067788 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335670 9.140615 10.510377 11.159347 10.518554 38 H 10.050181 10.625917 12.011064 12.843938 12.381475 39 H 8.135195 8.166970 9.449451 10.585161 10.568404 40 H 5.882148 6.108460 7.447395 8.458365 8.302526 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221472 47 H 4.004154 4.723184 5.635489 5.956698 5.402650 48 H 2.662883 3.187416 3.923984 4.232597 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464845 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021873 4.968829 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748188 8.540549 5.215073 5.204980 37 H 9.141730 8.398318 9.278408 5.632258 6.814795 38 H 11.035863 9.143818 10.905546 7.020996 8.938995 39 H 9.430100 7.381651 9.485149 5.010800 8.078685 40 H 7.114318 6.455569 7.563561 2.741045 5.624202 41 H 3.368866 5.263976 4.229923 3.170420 4.520192 42 H 3.389600 7.965410 4.834775 6.929699 6.060201 43 H 2.135722 7.988064 4.097727 6.552744 4.572315 44 H 2.805731 5.153782 2.678458 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554564 3.024518 46 H 4.246286 7.404452 6.242973 2.640671 3.062152 47 H 4.424729 8.586370 6.822061 3.872559 2.512545 48 H 3.062971 7.870791 5.724482 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305612 0.000000 38 H 4.708090 2.456807 0.000000 39 H 6.301480 4.958980 4.305259 0.000000 40 H 4.763246 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802581 10.084126 7.318143 5.417762 42 H 11.087428 12.242487 13.915513 11.560488 9.477019 43 H 9.722763 11.166663 13.133761 11.533035 9.224044 44 H 6.024555 7.104005 9.055563 8.290721 6.096722 45 H 4.825725 5.525536 7.338739 6.660947 4.587016 46 H 5.803484 6.868655 8.445215 6.372336 4.036964 47 H 5.371172 6.958317 8.858507 7.543623 5.157162 48 H 6.700473 8.105882 9.917541 8.081706 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393714 6.056791 4.762207 4.403497 47 H 4.891595 6.870749 5.982614 4.904769 4.822386 48 H 3.550470 5.129569 4.542702 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693260973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000001 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000475 0.000000193 2 9 0.000000332 0.000000993 0.000000591 3 9 -0.000000232 0.000000556 0.000000001 4 8 -0.000000062 0.000000027 -0.000000073 5 7 0.000000636 -0.000000237 0.000000581 6 7 0.000000405 -0.000000347 0.000000193 7 7 0.000001010 -0.000000284 0.000000558 8 7 -0.000000076 -0.000000090 -0.000000043 9 7 -0.000000406 -0.000001968 -0.000001016 10 6 0.000000708 -0.000000679 0.000000436 11 6 0.000000542 -0.000000139 0.000000629 12 6 0.000000493 0.000000267 0.000000347 13 6 0.000000036 0.000000340 0.000000173 14 6 -0.000000104 0.000000545 0.000000047 15 6 -0.000000479 0.000000769 -0.000000113 16 6 -0.000000247 0.000000333 0.000000070 17 6 -0.000000035 0.000000042 -0.000000086 18 6 -0.000000133 -0.000000112 -0.000000232 19 6 -0.000000480 -0.000001582 -0.000000979 20 6 -0.000000221 -0.000000535 -0.000000426 21 6 -0.000000141 -0.000000759 -0.000000383 22 6 -0.000000202 -0.000001109 -0.000000523 23 6 -0.000000251 -0.000001319 -0.000000695 24 6 -0.000000416 -0.000001076 -0.000000712 25 6 -0.000000405 -0.000000678 -0.000000553 26 6 0.000000026 0.000000548 0.000000216 27 6 -0.000000067 0.000000429 0.000000068 28 6 -0.000000118 0.000000703 0.000000103 29 6 0.000000043 0.000000987 0.000000382 30 6 0.000000158 0.000001096 0.000000556 31 6 0.000000087 0.000000920 0.000000399 32 1 0.000000795 -0.000000911 0.000000333 33 1 0.000000732 0.000000293 0.000000675 34 1 -0.000000128 -0.000000130 -0.000000113 35 1 0.000000004 0.000000816 0.000000271 36 1 -0.000000069 0.000000035 -0.000000064 37 1 0.000000002 -0.000000649 -0.000000218 38 1 -0.000000126 -0.000001268 -0.000000535 39 1 -0.000000535 -0.000001183 -0.000000873 40 1 -0.000000412 -0.000000556 -0.000000540 41 1 -0.000000205 0.000000195 -0.000000084 42 1 0.000000015 0.000001158 0.000000415 43 1 0.000000270 0.000001351 0.000000689 44 1 0.000000484 0.000000381 0.000000596 45 1 0.000000403 -0.000000002 0.000000303 46 1 -0.000000559 0.000000514 -0.000000302 47 1 -0.000000573 0.000000900 -0.000000174 48 1 -0.000000469 0.000000937 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000037 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.00D-11 DEPred=-5.38D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.40054915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92673 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57520 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53495 -0.00000 0.00000 -0.00001 -0.00001 0.53494 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60676 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64701 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 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D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.641195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964429 7.976206 6.694761 2 9 0 -1.996082 10.814602 2.800346 3 9 0 2.385667 9.362121 -0.037221 4 8 0 1.081140 8.426674 4.478194 5 7 0 1.112120 11.203146 5.091040 6 7 0 2.121025 10.930778 5.943351 7 7 0 2.693688 12.620071 4.554216 8 7 0 -0.489480 7.380936 6.490351 9 7 0 3.765188 4.212931 11.971180 10 6 0 3.042586 11.805230 5.581971 11 6 0 1.470633 12.207260 4.271777 12 6 0 -0.110442 10.433803 5.115697 13 6 0 -0.055381 9.193667 4.183584 14 6 0 -1.352723 8.342379 4.378587 15 6 0 -1.365419 7.118366 3.455841 16 6 0 -1.475692 7.893886 5.808072 17 6 0 -2.183922 7.277323 8.050168 18 6 0 -0.864562 7.032005 7.769078 19 6 0 2.980345 4.693072 11.260709 20 6 0 0.123023 6.437692 8.679481 21 6 0 -0.115297 6.360951 10.059319 22 6 0 0.815495 5.787398 10.908881 23 6 0 2.015233 5.282815 10.387688 24 6 0 2.268811 5.360828 9.012043 25 6 0 1.328261 5.933739 8.171155 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290382 1.977401 28 6 0 1.298763 9.721226 0.664966 29 6 0 0.334481 10.506836 0.054046 30 6 0 -0.784008 10.869558 0.796807 31 6 0 -0.896215 10.438672 2.108271 32 1 0 3.999162 11.859957 6.084401 33 1 0 0.817768 12.603229 3.506340 34 1 0 0.899801 7.981505 5.328986 35 1 0 -2.211593 8.976516 4.141974 36 1 0 -2.733933 7.069882 8.956922 37 1 0 -1.029195 6.767770 10.479549 38 1 0 0.623808 5.734969 11.975142 39 1 0 3.197305 4.970252 8.609495 40 1 0 1.519211 5.987917 7.105245 41 1 0 1.957967 8.676784 2.422366 42 1 0 0.457835 10.824862 -0.975038 43 1 0 -1.571151 11.482248 0.371401 44 1 0 -0.941230 11.084640 4.838255 45 1 0 -0.252087 10.109412 6.148106 46 1 0 -0.484101 6.498938 3.637839 47 1 0 -2.259498 6.516013 3.635502 48 1 0 -1.365089 7.426627 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915349 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440893 3.880615 5.595566 2.843472 0.000000 6 N 5.929246 5.180980 6.188535 3.081977 1.348521 7 N 7.626382 5.322568 5.638298 4.493403 2.190254 8 N 2.553722 5.260803 7.402753 2.758476 4.374069 9 N 9.342942 12.683788 13.138452 9.005808 10.160620 10 C 7.209989 5.840116 6.162438 4.059585 2.080916 11 C 6.591088 4.015311 5.244003 3.806197 1.344607 12 C 4.083928 3.010232 5.825086 2.419678 1.444700 13 C 4.031225 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874929 2.437359 3.842790 15 C 3.712590 3.806516 5.595227 2.956776 5.049505 16 C 1.734743 4.224666 7.157741 2.930841 4.261702 17 C 1.713113 6.333109 9.520158 4.973997 5.918820 18 C 2.540692 6.346391 8.771074 4.069493 5.336439 19 C 8.183348 11.567874 12.239154 7.971780 9.161667 20 C 3.979761 7.629691 9.468513 4.746035 6.046882 21 C 4.695407 8.721528 10.825985 6.070225 7.045368 22 C 6.069392 9.946160 11.621585 6.956299 7.953967 23 C 6.759371 10.210733 11.200745 6.758587 7.995024 24 C 6.292598 9.301513 9.895109 5.600515 7.130559 25 C 4.977810 7.982460 8.958200 4.462484 6.107412 26 C 5.260609 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621795 2.346560 2.647766 3.654951 28 C 7.588038 4.075698 1.342902 4.032856 4.671301 29 C 7.834921 3.615025 2.350759 4.945468 5.144014 30 C 6.921819 2.342287 3.607605 4.795735 4.706062 31 C 5.601530 1.352775 4.066060 3.684372 3.676240 32 H 7.996728 6.915254 6.805645 4.783532 3.123007 33 H 6.773506 3.408132 5.051724 4.296216 2.134982 34 H 4.098493 4.775626 5.736730 0.977193 3.237386 35 H 2.843256 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243672 10.599966 6.037770 6.842590 37 H 4.419283 8.733950 11.357570 6.574324 7.300262 38 H 6.766167 10.809412 12.671118 7.978638 8.805127 39 H 7.118211 9.740324 9.732059 5.787284 7.454964 40 H 4.921871 7.361136 7.946749 3.611210 5.605476 41 H 6.555467 4.510836 2.588858 2.248957 3.770913 42 H 8.868627 4.502815 2.595313 5.989788 6.112978 43 H 7.363317 2.554622 4.507585 5.765148 5.436252 44 H 4.147567 2.310564 6.148625 3.359227 2.072244 45 H 3.493737 3.840092 6.765682 2.719872 2.043209 46 H 4.204654 4.648917 5.471695 2.621515 5.175837 47 H 3.462392 4.386883 6.570144 3.939622 5.954463 48 H 4.608768 3.468554 4.877586 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440194 6.428819 0.000000 9 N 9.174282 11.262304 7.627447 0.000000 10 C 1.320809 1.357195 5.733674 9.949228 0.000000 11 C 2.201494 1.321381 5.661936 11.333803 2.085491 12 C 2.431346 3.599747 3.369471 10.035806 3.469843 13 C 3.294097 4.408514 2.965739 10.002556 4.286390 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924705 3.169300 10.357397 6.776254 16 C 4.709287 6.425941 1.304314 8.888203 5.980348 17 C 6.026524 8.034783 2.305407 7.756078 7.342365 18 C 5.239030 7.363625 1.377528 6.858529 6.544686 19 C 8.241462 10.387326 6.482332 1.162447 9.101359 20 C 5.627276 7.864347 2.461130 5.389824 6.850465 21 C 6.544131 8.796201 3.730672 4.829841 7.723927 22 C 7.267411 9.518131 4.875012 3.508292 8.339677 23 C 7.187684 9.398140 5.085758 2.591224 8.166533 24 C 6.361057 8.529324 4.248287 3.509031 7.341283 25 C 5.528290 7.723580 2.867694 4.831147 6.642077 26 C 4.020024 4.364044 4.422003 11.336529 4.649149 27 C 4.392778 4.472590 5.178352 11.502844 4.771728 28 C 5.477269 5.047314 6.527624 12.816202 5.617911 29 C 6.168905 5.503013 7.202512 13.906871 6.291074 30 C 5.910151 5.410803 6.683836 13.779422 6.198072 31 C 4.904462 4.860921 5.358899 12.560473 5.426621 32 H 2.100159 2.150233 6.354080 9.653286 1.081882 33 H 3.230262 2.148814 6.155124 12.277536 3.145610 34 H 3.250699 5.033349 1.907762 8.156674 4.390489 35 H 5.082881 6.124314 3.320606 10.941212 6.138534 36 H 6.896285 8.924545 3.349373 7.712749 8.196461 37 H 6.916041 9.122438 4.071974 5.633673 8.120448 38 H 8.100653 10.332434 5.833657 3.490685 9.141728 39 H 6.617746 8.672869 4.888206 3.492413 7.477082 40 H 5.113125 7.202265 2.520603 5.645557 6.203399 41 H 4.183827 4.542641 4.921150 10.694478 4.576753 42 H 7.116287 6.228520 8.275872 14.908413 7.115928 43 H 6.706931 6.081072 7.445288 14.692664 6.967132 44 H 3.259190 3.956117 4.080554 10.965828 4.116206 45 H 2.519569 4.185868 2.760085 9.209516 3.748490 46 H 5.634117 6.957468 2.985761 9.629478 6.661373 47 H 6.633650 7.914394 3.468605 10.539666 7.738001 48 H 6.077375 6.932102 4.175962 11.318659 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965546 2.519062 1.503228 2.479230 17 C 7.206684 4.782657 4.811812 3.912256 4.669375 18 C 6.668397 4.379652 4.264191 3.667535 4.343079 19 C 10.372436 8.959360 8.919455 8.913839 9.256548 20 C 7.384567 5.359474 5.276392 4.929843 5.474047 21 C 8.377956 6.405275 6.523199 6.142312 6.763313 22 C 9.257159 7.483811 7.588855 7.339881 7.878812 23 C 9.254669 7.671053 7.620571 7.537464 7.927708 24 C 8.365455 6.824766 6.588364 6.593487 6.867893 25 C 7.387996 5.626390 5.333134 5.231902 5.558187 26 C 3.299396 2.514436 1.523585 2.534722 2.994945 27 C 3.722114 3.582389 2.532631 3.619745 3.661444 28 C 4.383946 4.722565 3.806927 4.766820 4.654215 29 C 4.687381 5.081692 4.350804 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627657 7.626974 33 H 1.081165 2.856223 3.584153 4.860729 5.903606 34 H 4.393239 2.660798 1.921889 2.471307 3.063479 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740529 5.871103 4.948549 5.668957 37 H 8.624015 6.561617 6.817071 6.309184 7.040486 38 H 10.097004 8.346865 8.551740 8.271210 8.857161 39 H 8.612286 7.279986 6.928628 7.069270 7.210617 40 H 6.834554 5.136144 4.614355 4.607186 4.787187 41 H 4.015230 3.823540 2.724450 3.859961 3.813349 42 H 5.519588 6.129675 5.434664 6.172694 6.057644 43 H 4.999103 5.073584 4.697649 5.095491 5.347856 44 H 2.719974 1.091225 2.188402 2.810804 4.221651 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066943 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282110 6.756335 27 C 4.868422 7.230355 6.545454 10.513784 7.360891 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573663 8.983879 8.545986 12.899215 9.539433 30 C 5.869057 8.214327 7.959012 12.720558 9.088493 31 C 4.527721 6.852625 6.606899 11.480712 7.760637 32 H 6.766099 7.943256 7.057129 8.899236 7.152612 33 H 5.721524 7.617204 7.213855 11.286167 8.078236 34 H 2.424906 4.172536 3.157305 7.094208 3.769955 35 H 2.118849 4.261691 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881584 4.632050 2.674479 3.407269 40 H 3.779526 4.033441 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622581 13.916732 10.609859 43 H 6.514818 8.776125 8.661961 13.615655 9.866204 44 H 3.377441 5.133842 5.001945 9.873136 6.122237 45 H 2.553700 3.920531 3.531729 8.119364 4.475500 46 H 2.763882 4.792069 4.182828 8.565727 5.078435 47 H 2.689414 4.480467 4.393012 9.429892 5.578913 48 H 3.434330 5.703751 5.399356 10.234006 6.521544 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070783 9.022835 7.913535 6.703395 27 C 8.694180 9.600963 9.353257 8.130377 7.046295 28 C 10.076948 10.983913 10.711869 9.467194 8.407663 29 C 10.839564 11.846178 11.700405 10.510411 9.369540 30 C 10.323219 11.429821 11.446940 10.351614 9.121678 31 C 8.969771 10.100250 10.178808 9.135861 7.874089 32 H 7.935227 8.383754 8.106359 7.335113 6.827029 33 H 9.098251 10.062464 10.118069 9.212527 8.154949 34 H 5.102222 5.996369 5.841025 4.723033 3.529143 35 H 6.800780 8.069992 8.397525 7.540875 6.166309 36 H 2.928330 4.248923 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245274 9.037407 8.658444 7.383497 6.400734 42 H 11.916880 12.912456 12.737791 11.527233 10.408342 43 H 11.054545 12.213349 12.313453 11.264005 10.001436 44 H 7.089070 8.246173 8.555586 7.777332 6.541453 45 H 5.419157 6.518016 6.812550 6.091479 4.901681 46 H 6.433542 7.420465 7.299732 6.144582 4.914780 47 H 6.773999 7.930228 8.086169 7.123710 5.812333 48 H 7.826133 8.928378 8.927839 7.816207 6.534743 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602835 6.421573 7.185124 7.198490 33 H 3.146047 3.667041 4.075622 4.067771 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335685 9.140629 10.510391 11.159361 10.518568 38 H 10.050190 10.625926 12.011073 12.843946 12.381483 39 H 8.135174 8.166949 9.449431 10.585142 10.568385 40 H 5.882126 6.108437 7.447374 8.458346 8.302507 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438464 5.221468 47 H 4.004152 4.723180 5.635485 5.956695 5.402649 48 H 2.662881 3.187413 3.923981 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464857 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021860 4.968812 0.000000 35 H 2.829146 7.117635 4.768029 3.475604 0.000000 36 H 7.850476 8.748186 8.540571 5.215074 5.204980 37 H 9.141745 8.398338 9.278443 5.632271 6.814799 38 H 11.035870 9.143813 10.905559 7.021003 8.938996 39 H 9.430081 7.381539 9.485079 5.010779 8.078680 40 H 7.114299 6.455474 7.563497 2.741014 5.624198 41 H 3.368866 5.263988 4.229896 3.170420 4.520191 42 H 3.389600 7.965432 4.834759 6.929700 6.060202 43 H 2.135722 7.988080 4.097728 6.552745 4.572317 44 H 2.805729 5.153782 2.678466 3.641382 2.557893 45 H 4.104093 4.597998 3.787167 2.554563 3.024513 46 H 4.246282 7.404447 6.242957 2.640676 3.062152 47 H 4.424729 8.586366 6.822056 3.872562 2.512546 48 H 3.062969 7.870793 5.724471 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305601 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802594 10.084135 7.318121 5.417736 42 H 11.087430 12.242501 13.915521 11.560469 9.477001 43 H 9.722768 11.166677 13.133769 11.533016 9.224027 44 H 6.024573 7.104035 9.055578 8.290686 6.096688 45 H 4.825738 5.525565 7.338753 6.660909 4.586974 46 H 5.803479 6.868653 8.445219 6.372362 4.036992 47 H 5.371161 6.958305 8.858504 7.543652 5.157194 48 H 6.700467 8.105881 9.917544 8.081725 5.697203 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562663 7.194097 6.082346 1.772483 0.000000 46 H 3.490570 6.393708 6.056788 4.762208 4.403497 47 H 4.891589 6.870747 5.982614 4.904774 4.822385 48 H 3.550467 5.129566 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9698549197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000003 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 612. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000502 0.000000103 2 9 0.000000268 0.000000997 0.000000598 3 9 -0.000000233 0.000000578 -0.000000001 4 8 -0.000000114 0.000000008 -0.000000083 5 7 0.000000411 -0.000000024 0.000000321 6 7 0.000000742 -0.000000654 0.000000427 7 7 0.000000668 -0.000000483 0.000000723 8 7 -0.000000280 0.000000099 -0.000000329 9 7 -0.000000505 -0.000001913 -0.000001103 10 6 0.000000756 -0.000000410 0.000000242 11 6 0.000000953 0.000000142 0.000000534 12 6 0.000000279 0.000000042 0.000000431 13 6 0.000000031 0.000000276 0.000000125 14 6 -0.000000149 0.000000589 0.000000166 15 6 -0.000000438 0.000000717 -0.000000148 16 6 0.000000036 0.000000341 -0.000000058 17 6 -0.000000158 0.000000117 0.000000012 18 6 -0.000000201 -0.000000229 -0.000000083 19 6 -0.000000257 -0.000001747 -0.000000780 20 6 -0.000000188 -0.000000567 -0.000000285 21 6 -0.000000120 -0.000000726 -0.000000333 22 6 -0.000000190 -0.000001084 -0.000000553 23 6 -0.000000423 -0.000001229 -0.000000758 24 6 -0.000000424 -0.000001086 -0.000000773 25 6 -0.000000302 -0.000000764 -0.000000569 26 6 0.000000053 0.000000580 0.000000236 27 6 -0.000000112 0.000000483 0.000000077 28 6 -0.000000080 0.000000641 0.000000200 29 6 -0.000000000 0.000001009 0.000000350 30 6 0.000000163 0.000001105 0.000000478 31 6 0.000000228 0.000000863 0.000000493 32 1 0.000000718 -0.000000930 0.000000333 33 1 0.000000723 0.000000221 0.000000743 34 1 -0.000000131 -0.000000072 -0.000000164 35 1 0.000000002 0.000000771 0.000000283 36 1 -0.000000024 0.000000014 -0.000000008 37 1 0.000000004 -0.000000587 -0.000000224 38 1 -0.000000097 -0.000001242 -0.000000525 39 1 -0.000000543 -0.000001246 -0.000000874 40 1 -0.000000455 -0.000000579 -0.000000582 41 1 -0.000000183 0.000000217 -0.000000103 42 1 0.000000016 0.000001158 0.000000412 43 1 0.000000250 0.000001350 0.000000689 44 1 0.000000532 0.000000405 0.000000530 45 1 0.000000391 0.000000007 0.000000387 46 1 -0.000000595 0.000000508 -0.000000322 47 1 -0.000000574 0.000000905 -0.000000175 48 1 -0.000000469 0.000000925 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000061 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 8.19D-12 DEPred=-8.64D-12 R=-9.47D-01 Trust test=-9.47D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.09632051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.348306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964416 7.976227 6.694766 2 9 0 -1.996084 10.814583 2.800338 3 9 0 2.385692 9.362143 -0.037208 4 8 0 1.081149 8.426678 4.478198 5 7 0 1.112103 11.203162 5.091035 6 7 0 2.121025 10.930795 5.943326 7 7 0 2.693635 12.620129 4.554218 8 7 0 -0.489475 7.380926 6.490349 9 7 0 3.765166 4.212877 11.971173 10 6 0 3.042563 11.805273 5.581951 11 6 0 1.470584 12.207299 4.271788 12 6 0 -0.110448 10.433799 5.115697 13 6 0 -0.055375 9.193665 4.183585 14 6 0 -1.352713 8.342369 4.378584 15 6 0 -1.365396 7.118353 3.455842 16 6 0 -1.475683 7.893882 5.808070 17 6 0 -2.183911 7.277346 8.050176 18 6 0 -0.864555 7.032010 7.769081 19 6 0 2.980329 4.693029 11.260704 20 6 0 0.123026 6.437688 8.679483 21 6 0 -0.115265 6.361011 10.059329 22 6 0 0.815522 5.787446 10.908890 23 6 0 2.015223 5.282787 10.387685 24 6 0 2.268772 5.360737 9.012032 25 6 0 1.328228 5.933661 8.171145 26 6 0 0.068233 9.646935 2.734248 27 6 0 1.184643 9.290393 1.977409 28 6 0 1.298780 9.721238 0.664974 29 6 0 0.334494 10.506838 0.054049 30 6 0 -0.784002 10.869550 0.796805 31 6 0 -0.896210 10.438662 2.108268 32 1 0 3.999145 11.860010 6.084368 33 1 0 0.817700 12.603271 3.506368 34 1 0 0.899810 7.981505 5.328988 35 1 0 -2.211587 8.976499 4.141965 36 1 0 -2.733919 7.069915 8.956934 37 1 0 -1.029132 6.767892 10.479565 38 1 0 0.623860 5.735067 11.975157 39 1 0 3.197237 4.970102 8.609475 40 1 0 1.519153 5.987792 7.105228 41 1 0 1.957987 8.676801 2.422377 42 1 0 0.457850 10.824865 -0.975035 43 1 0 -1.571149 11.482232 0.371395 44 1 0 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6.333098 9.520159 4.973993 5.918805 18 C 2.540691 6.346387 8.771076 4.069493 5.336442 19 C 8.183347 11.567882 12.239160 7.971788 9.161709 20 C 3.979761 7.629691 9.468516 4.746037 6.046897 21 C 4.695409 8.721510 10.825970 6.070206 7.045338 22 C 6.069393 9.946148 11.621573 6.956285 7.953953 23 C 6.759369 10.210739 11.200750 6.758593 7.995059 24 C 6.292595 9.301536 9.895133 5.600543 7.130639 25 C 4.977807 7.982482 8.958224 4.462515 6.107489 26 C 5.260601 2.372589 3.623905 2.357199 3.010972 27 C 6.418347 3.621795 2.346560 2.647766 3.654944 28 C 7.588036 4.075698 1.342902 4.032856 4.671291 29 C 7.834916 3.615025 2.350759 4.945468 5.144004 30 C 6.921811 2.342287 3.607605 4.795734 4.706052 31 C 5.601519 1.352775 4.066060 3.684372 3.676232 32 H 7.996720 6.915240 6.805605 4.783540 3.123007 33 H 6.773464 3.408117 5.051776 4.296252 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237401 35 H 2.843253 2.285817 6.224884 3.355214 4.111651 36 H 2.447843 7.243660 10.599967 6.037766 6.842571 37 H 4.419287 8.733913 11.357539 6.574288 7.300189 38 H 6.766170 10.809390 12.671095 7.978614 8.805088 39 H 7.118206 9.740361 9.732100 5.787331 7.455081 40 H 4.921863 7.361174 7.946793 3.611274 5.605599 41 H 6.555468 4.510836 2.588857 2.248957 3.770909 42 H 8.868624 4.502815 2.595313 5.989788 6.112967 43 H 7.363307 2.554621 4.507585 5.765148 5.436242 44 H 4.147529 2.310567 6.148627 3.359227 2.072242 45 H 3.493712 3.840098 6.765678 2.719870 2.043211 46 H 4.204667 4.648920 5.471710 2.621514 5.175843 47 H 3.462416 4.386881 6.570153 3.939621 5.954464 48 H 4.608782 3.468558 4.877593 3.357376 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440216 6.428845 0.000000 9 N 9.174343 11.262384 7.627447 0.000000 10 C 1.320809 1.357195 5.733701 9.949311 0.000000 11 C 2.201495 1.321381 5.661954 11.333862 2.085490 12 C 2.431347 3.599747 3.369475 10.035826 3.469843 13 C 3.294090 4.408524 2.965741 10.002565 4.286391 14 C 4.606000 5.890927 2.475702 10.044541 5.723483 15 C 5.733885 6.924717 3.169292 10.357380 6.776258 16 C 4.709294 6.425945 1.304313 8.888202 5.980356 17 C 6.026524 8.034769 2.305408 7.756076 7.342363 18 C 5.239046 7.363636 1.377528 6.858528 6.544704 19 C 8.241519 10.387400 6.482331 1.162447 9.101436 20 C 5.627305 7.864377 2.461131 5.389823 6.850502 21 C 6.544112 8.796177 3.730668 4.829842 7.723910 22 C 7.267407 9.518127 4.875008 3.508292 8.339679 23 C 7.187734 9.398201 5.085758 2.591224 8.166599 24 C 6.361158 8.529442 4.248291 3.509031 7.341407 25 C 5.528386 7.723688 2.867699 4.831147 6.642191 26 C 4.020005 4.364047 4.422005 11.336538 4.649137 27 C 4.392748 4.472600 5.178355 11.502852 4.771710 28 C 5.477236 5.047317 6.527626 12.816210 5.617886 29 C 6.168875 5.503005 7.202514 13.906880 6.291047 30 C 5.910129 5.410789 6.683837 13.779432 6.198048 31 C 4.904444 4.860911 5.358900 12.560483 5.426604 32 H 2.100158 2.150233 6.354111 9.653386 1.081882 33 H 3.230263 2.148815 6.155138 12.277589 3.145609 34 H 3.250707 5.033380 1.907765 8.156681 4.390511 35 H 5.082883 6.124312 3.320606 10.941214 6.138535 36 H 6.896282 8.924524 3.349373 7.712743 8.196455 37 H 6.915976 9.122358 4.071964 5.633675 8.120378 38 H 8.100622 10.332396 5.833652 3.490685 9.141697 39 H 6.617889 8.673042 4.888212 3.492413 7.477259 40 H 5.113272 7.202427 2.520612 5.645558 6.203567 41 H 4.183797 4.542660 4.921154 10.694486 4.576740 42 H 7.116256 6.228511 8.275874 14.908422 7.115898 43 H 6.706911 6.081052 7.445289 14.692673 6.967107 44 H 3.259194 3.956109 4.080552 10.965845 4.116205 45 H 2.519578 4.185867 2.760090 9.209533 3.748494 46 H 5.634113 6.957491 2.985750 9.629455 6.661382 47 H 6.633649 7.914404 3.468597 10.539645 7.738006 48 H 6.077364 6.932110 4.175954 11.318641 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379101 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882681 3.914358 2.559822 1.532915 0.000000 16 C 5.444835 2.965540 2.519060 1.503228 2.479231 17 C 7.206663 4.782637 4.811805 3.912257 4.669384 18 C 6.668400 4.379645 4.264188 3.667534 4.343077 19 C 10.372490 8.959378 8.919464 8.913838 9.256532 20 C 7.384586 5.359476 5.276394 4.929842 5.474041 21 C 8.377926 6.405242 6.523180 6.142306 6.763315 22 C 9.257146 7.483789 7.588841 7.339876 7.878809 23 C 9.254713 7.671067 7.620578 7.537462 7.927694 24 C 8.365550 6.824813 6.588390 6.593491 6.867869 25 C 7.388085 5.626437 5.333162 5.231906 5.558164 26 C 3.299406 2.514435 1.523585 2.534724 2.994949 27 C 3.722134 3.582387 2.532631 3.619747 3.661451 28 C 4.383962 4.722563 3.806927 4.766822 4.654223 29 C 4.687386 5.081692 4.350803 5.121835 5.093492 30 C 4.352958 4.392765 3.848346 4.420319 4.634650 31 C 3.662050 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627661 7.626976 33 H 1.081165 2.856222 3.584173 4.860734 5.903625 34 H 4.393267 2.660801 1.921889 2.471306 3.063473 35 H 4.900338 2.736176 2.167520 1.093514 2.153952 36 H 8.125341 5.740506 5.871096 4.948551 5.668969 37 H 8.623934 6.561550 6.817033 6.309172 7.040496 38 H 10.096962 8.346825 8.551717 8.271203 8.857164 39 H 8.612427 7.280059 6.928671 7.069277 7.210585 40 H 6.834692 5.136226 4.614408 4.607194 4.787150 41 H 4.015258 3.823538 2.724451 3.859965 3.813357 42 H 5.519593 6.129675 5.434664 6.172695 6.057651 43 H 4.999092 5.073585 4.697649 5.095490 5.347859 44 H 2.719964 1.091225 2.188400 2.810797 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175423 46 H 6.066966 4.219815 2.782664 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862724 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025833 2.501382 3.715934 1.402368 22 C 5.975371 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541040 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282117 6.756337 27 C 4.868423 7.230354 6.545454 10.513792 7.360893 28 C 6.122770 8.523084 7.898120 11.848206 8.740506 29 C 6.573663 8.983876 8.545985 12.899222 9.539434 30 C 5.869055 8.214321 7.959010 12.720565 9.088493 31 C 4.527718 6.852617 6.606896 11.480720 7.760637 32 H 6.766111 7.943261 7.057154 8.899329 7.152656 33 H 5.721519 7.617174 7.213851 11.286213 8.078248 34 H 2.424905 4.172534 3.157305 7.094215 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825984 2.737698 2.728291 4.581595 2.162591 38 H 6.863055 5.066328 4.646345 2.673804 3.406755 39 H 6.183247 5.881577 4.632049 2.674478 3.407269 40 H 3.779529 4.033430 2.685732 4.591234 2.151710 41 H 4.885281 7.126424 6.265726 9.748418 6.894352 42 H 7.638045 10.050783 9.622581 13.916739 10.609861 43 H 6.514815 8.776117 8.661958 13.615663 9.866204 44 H 3.377427 5.133813 5.001931 9.873150 6.122232 45 H 2.553697 3.920509 3.531721 8.119379 4.475500 46 H 2.763881 4.792077 4.182824 8.565705 5.078425 47 H 2.689417 4.480484 4.393013 9.429873 5.578908 48 H 3.434331 5.703759 5.399354 10.233989 6.521537 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030428 9.070770 9.022841 7.913560 6.703420 27 C 8.694163 9.600950 9.353262 8.130402 7.046321 28 C 10.076931 10.983900 10.711874 9.467218 8.407687 29 C 10.839547 11.846165 11.700410 10.510434 9.369563 30 C 10.323201 11.429809 11.446946 10.351637 9.121700 31 C 8.969754 10.100237 10.178813 9.135884 7.874112 32 H 7.935217 8.383764 8.106439 7.335254 6.827155 33 H 9.098215 10.062445 10.118106 9.212612 8.155028 34 H 5.102205 5.996358 5.841031 4.723059 3.529173 35 H 6.800775 8.069989 8.397526 7.540881 6.166315 36 H 2.928339 4.248928 5.272117 5.286893 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245259 9.037395 8.658450 7.383523 6.400762 42 H 11.916864 12.912443 12.737796 11.527256 10.408364 43 H 11.054527 12.213337 12.313458 11.264026 10.001457 44 H 7.089033 8.246147 8.555595 7.777372 6.541491 45 H 5.419120 6.517991 6.812561 6.091524 4.901729 46 H 6.433541 7.420459 7.299712 6.144550 4.914749 47 H 6.774013 7.930234 8.086152 7.123675 5.812298 48 H 7.826133 8.928373 8.927824 7.816184 6.534722 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618992 5.602809 6.421538 7.185088 7.198461 33 H 3.146076 3.667087 4.075668 4.067804 3.593462 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039581 4.996677 5.053269 4.100212 36 H 7.294855 8.306589 9.594205 10.024418 9.210163 37 H 8.335649 9.140595 10.510358 11.159327 10.518533 38 H 10.050166 10.625902 12.011050 12.843923 12.381460 39 H 8.135215 8.166992 9.449472 10.585181 10.568423 40 H 5.882173 6.108486 7.447419 8.458387 8.302547 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928776 4.984977 4.050224 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321368 3.651569 4.732847 5.438475 5.221476 47 H 4.004155 4.723186 5.635492 5.956700 5.402651 48 H 2.662885 3.187418 3.923987 4.232600 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464836 0.000000 33 H 3.094786 4.161744 0.000000 34 H 4.431292 5.021880 4.968843 0.000000 35 H 2.829145 7.117637 4.768022 3.475604 0.000000 36 H 7.850468 8.748188 8.540532 5.215071 5.204980 37 H 9.141708 8.398273 9.278357 5.632239 6.814787 38 H 11.035847 9.143788 10.905512 7.020983 8.938990 39 H 9.430120 7.381738 9.485208 5.010820 8.078690 40 H 7.114340 6.455653 7.563622 2.741077 5.624208 41 H 3.368866 5.263965 4.229947 3.170420 4.520193 42 H 3.389600 7.965392 4.834790 6.929699 6.060201 43 H 2.135722 7.988051 4.097729 6.552744 4.572315 44 H 2.805732 5.153782 2.678450 3.641382 2.557888 45 H 4.104095 4.598004 3.787159 2.554563 3.024521 46 H 4.246289 7.404453 6.242988 2.640668 3.062152 47 H 4.424730 8.586371 6.822066 3.872557 2.512544 48 H 3.062973 7.870787 5.724493 3.738019 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305628 0.000000 38 H 4.708096 2.456809 0.000000 39 H 6.301472 4.958980 4.305259 0.000000 40 H 4.763236 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802562 10.084112 7.318166 5.417789 42 H 11.087427 12.242468 13.915498 11.560507 9.477040 43 H 9.722760 11.166642 13.133746 11.533053 9.224064 44 H 6.024541 7.103962 9.055534 8.290750 6.096757 45 H 4.825714 5.525492 7.338710 6.660979 4.587057 46 H 5.803488 6.868662 8.445219 6.372320 4.036943 47 H 5.371181 6.958336 8.858520 7.543602 5.157136 48 H 6.700478 8.105886 9.917543 8.081695 5.697172 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984923 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772484 0.000000 46 H 3.490584 6.393719 6.056794 4.762206 4.403496 47 H 4.891598 6.870752 5.982614 4.904767 4.822387 48 H 3.550471 5.129573 4.542705 4.412414 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9691587676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 0.000014 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000000462 0.000000226 2 9 0.000000353 0.000000985 0.000000596 3 9 -0.000000231 0.000000551 0.000000007 4 8 -0.000000028 0.000000036 -0.000000060 5 7 0.000000619 -0.000000195 0.000000495 6 7 0.000000422 -0.000000349 0.000000378 7 7 0.000000933 -0.000000369 0.000000519 8 7 0.000000112 -0.000000177 0.000000004 9 7 -0.000000398 -0.000001986 -0.000001011 10 6 0.000000734 -0.000000649 0.000000378 11 6 0.000000553 -0.000000058 0.000000581 12 6 0.000000490 0.000000265 0.000000282 13 6 0.000000054 0.000000319 0.000000190 14 6 -0.000000082 0.000000479 0.000000040 15 6 -0.000000515 0.000000809 -0.000000106 16 6 -0.000000587 0.000000410 0.000000070 17 6 -0.000000023 0.000000058 -0.000000152 18 6 -0.000000127 -0.000000118 -0.000000153 19 6 -0.000000459 -0.000001562 -0.000000958 20 6 -0.000000212 -0.000000517 -0.000000526 21 6 -0.000000130 -0.000000771 -0.000000374 22 6 -0.000000262 -0.000001097 -0.000000499 23 6 -0.000000249 -0.000001328 -0.000000736 24 6 -0.000000399 -0.000001069 -0.000000714 25 6 -0.000000453 -0.000000635 -0.000000550 26 6 0.000000039 0.000000532 0.000000192 27 6 -0.000000063 0.000000418 0.000000076 28 6 -0.000000145 0.000000739 0.000000049 29 6 0.000000078 0.000000959 0.000000395 30 6 0.000000150 0.000001094 0.000000590 31 6 0.000000038 0.000000939 0.000000368 32 1 0.000000806 -0.000000930 0.000000356 33 1 0.000000764 0.000000281 0.000000717 34 1 -0.000000138 -0.000000137 -0.000000107 35 1 0.000000023 0.000000832 0.000000269 36 1 -0.000000103 0.000000043 -0.000000075 37 1 0.000000000 -0.000000671 -0.000000211 38 1 -0.000000129 -0.000001277 -0.000000537 39 1 -0.000000527 -0.000001178 -0.000000874 40 1 -0.000000387 -0.000000562 -0.000000529 41 1 -0.000000221 0.000000195 -0.000000069 42 1 0.000000011 0.000001160 0.000000417 43 1 0.000000272 0.000001352 0.000000681 44 1 0.000000486 0.000000386 0.000000646 45 1 0.000000416 -0.000000014 0.000000292 46 1 -0.000000539 0.000000516 -0.000000296 47 1 -0.000000558 0.000000898 -0.000000181 48 1 -0.000000467 0.000000930 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000056 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 1.09D-11 DEPred=-3.35D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.44750511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151401D-03 Quartic linear search produced a step of -0.63330. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 -0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 0.00000 1.84663 R7 2.54833 -0.00000 -0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 0.00000 2.46480 R14 2.60315 -0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 0.00000 2.93352 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 -0.00000 0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 -0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 -0.00000 0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63635 0.00000 -0.00000 0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 -0.00000 0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 -0.00000 0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 0.00000 1.78786 A7 1.78466 -0.00000 -0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20909 -0.00000 -0.00000 0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 -0.00000 0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A17 1.85902 0.00000 -0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 -0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 -0.00000 0.00000 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0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 -0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 -0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 -0.00000 0.00000 2.08284 A65 2.09177 -0.00000 -0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 -0.00000 0.00000 -0.00000 2.10012 A67 2.14032 -0.00000 -0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 -0.00000 0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 0.00000 2.10183 A72 2.06990 -0.00000 -0.00000 0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 -0.00000 0.00000 2.07635 A74 2.13693 -0.00000 -0.00000 0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 0.00000 2.06239 A76 2.10088 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D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 -0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.444405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976221 6.694766 2 9 0 -1.996085 10.814591 2.800340 3 9 0 2.385679 9.362131 -0.037215 4 8 0 1.081144 8.426678 4.478196 5 7 0 1.112112 11.203153 5.091038 6 7 0 2.121020 10.930789 5.943347 7 7 0 2.693669 12.620092 4.554217 8 7 0 -0.489478 7.380932 6.490350 9 7 0 3.765179 4.212903 11.971174 10 6 0 3.042573 11.805249 5.581969 11 6 0 1.470616 12.207272 4.271778 12 6 0 -0.110447 10.433803 5.115695 13 6 0 -0.055379 9.193667 4.183584 14 6 0 -1.352719 8.342375 4.378586 15 6 0 -1.365410 7.118360 3.455843 16 6 0 -1.475687 7.893886 5.808072 17 6 0 -2.183916 7.277340 8.050175 18 6 0 -0.864558 7.032010 7.769080 19 6 0 2.980338 4.693050 11.260705 20 6 0 0.123025 6.437692 8.679482 21 6 0 -0.115285 6.360971 10.059323 22 6 0 0.815505 5.787412 10.908884 23 6 0 2.015229 5.282801 10.387685 24 6 0 2.268797 5.360793 9.012038 25 6 0 1.328249 5.933711 8.171151 26 6 0 0.068228 9.646935 2.734246 27 6 0 1.184634 9.290387 1.977404 28 6 0 1.298770 9.721231 0.664969 29 6 0 0.334486 10.506835 0.054046 30 6 0 -0.784007 10.869552 0.796804 31 6 0 -0.896214 10.438666 2.108268 32 1 0 3.999150 11.859982 6.084398 33 1 0 0.817747 12.603239 3.506344 34 1 0 0.899805 7.981507 5.328987 35 1 0 -2.211591 8.976509 4.141971 36 1 0 -2.733924 7.069907 8.956931 37 1 0 -1.029171 6.767813 10.479556 38 1 0 0.623828 5.735000 11.975147 39 1 0 3.197279 4.970195 8.609486 40 1 0 1.519190 5.987873 7.105239 41 1 0 1.957976 8.676793 2.422371 42 1 0 0.457841 10.824861 -0.975039 43 1 0 -1.571152 11.482238 0.371395 44 1 0 -0.941238 11.084636 4.838252 45 1 0 -0.252090 10.109412 6.148104 46 1 0 -0.484091 6.498935 3.637843 47 1 0 -2.259488 6.516005 3.635503 48 1 0 -1.365080 7.426619 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880614 5.595562 2.843475 0.000000 6 N 5.929234 5.180980 6.188526 3.081977 1.348521 7 N 7.626366 5.322566 5.638299 4.493411 2.190254 8 N 2.553722 5.260803 7.402755 2.758478 4.374076 9 N 9.342942 12.683795 13.138454 9.005813 10.160641 10 C 7.209976 5.840115 6.162431 4.059589 2.080916 11 C 6.591071 4.015310 5.244005 3.806205 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842790 15 C 3.712598 3.806515 5.595232 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261701 17 C 1.713113 6.333103 9.520158 4.973994 5.918808 18 C 2.540691 6.346389 8.771075 4.069493 5.336438 19 C 8.183348 11.567879 12.239156 7.971784 9.161686 20 C 3.979761 7.629692 9.468514 4.746037 6.046887 21 C 4.695408 8.721524 10.825981 6.070219 7.045359 22 C 6.069392 9.946158 11.621581 6.956295 7.953965 23 C 6.759370 10.210737 11.200746 6.758590 7.995040 24 C 6.292597 9.301522 9.895117 5.600526 7.130591 25 C 4.977809 7.982469 8.958208 4.462495 6.107441 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621795 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834919 3.615025 2.350759 4.945468 5.144012 30 C 6.921815 2.342287 3.607605 4.795734 4.706061 31 C 5.601524 1.352775 4.066060 3.684372 3.676239 32 H 7.996716 6.915252 6.805637 4.783536 3.123007 33 H 6.773487 3.408131 5.051732 4.296224 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237391 35 H 2.843254 2.285817 6.224884 3.355214 4.111651 36 H 2.447841 7.243665 10.599966 6.037767 6.842576 37 H 4.419285 8.733940 11.357560 6.574313 7.300237 38 H 6.766168 10.809407 12.671110 7.978630 8.805116 39 H 7.118209 9.740338 9.732072 5.787301 7.455009 40 H 4.921868 7.361149 7.946764 3.611233 5.605520 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112975 43 H 7.363312 2.554622 4.507585 5.765148 5.436251 44 H 4.147548 2.310566 6.148624 3.359227 2.072243 45 H 3.493720 3.840094 6.765681 2.719872 2.043210 46 H 4.204663 4.648917 5.471702 2.621516 5.175839 47 H 3.462405 4.386881 6.570150 3.939622 5.954463 48 H 4.608775 3.468554 4.877593 3.357381 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428828 0.000000 9 N 9.174309 11.262336 7.627447 0.000000 10 C 1.320809 1.357195 5.733683 9.949262 0.000000 11 C 2.201495 1.321381 5.661942 11.333828 2.085490 12 C 2.431347 3.599747 3.369474 10.035819 3.469843 13 C 3.294097 4.408517 2.965741 10.002561 4.286391 14 C 4.605999 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924709 3.169296 10.357389 6.776257 16 C 4.709287 6.425940 1.304314 8.888203 5.980348 17 C 6.026515 8.034771 2.305407 7.756077 7.342356 18 C 5.239032 7.363626 1.377528 6.858529 6.544688 19 C 8.241487 10.387356 6.482332 1.162447 9.101390 20 C 5.627286 7.864356 2.461130 5.389824 6.850476 21 C 6.544123 8.796192 3.730671 4.829842 7.723919 22 C 7.267410 9.518130 4.875011 3.508292 8.339678 23 C 7.187705 9.398163 5.085758 2.591224 8.166559 24 C 6.361097 8.529367 4.248288 3.509031 7.341329 25 C 5.528325 7.723618 2.867695 4.831147 6.642118 26 C 4.020021 4.364046 4.422004 11.336534 4.649148 27 C 4.392771 4.472593 5.178354 11.502847 4.771724 28 C 5.477262 5.047315 6.527625 12.816205 5.617906 29 C 6.168899 5.503012 7.202513 13.906875 6.291069 30 C 5.910147 5.410801 6.683837 13.779427 6.198068 31 C 4.904459 4.860920 5.358900 12.560479 5.426619 32 H 2.100158 2.150233 6.354090 9.653326 1.081882 33 H 3.230263 2.148815 6.155130 12.277559 3.145609 34 H 3.250703 5.033358 1.907763 8.156678 4.390497 35 H 5.082882 6.124313 3.320606 10.941213 6.138534 36 H 6.896273 8.924528 3.349373 7.712747 8.196448 37 H 6.916015 9.122409 4.071971 5.633674 8.120421 38 H 8.100643 10.332422 5.833656 3.490685 9.141717 39 H 6.617802 8.672932 4.888207 3.492413 7.477149 40 H 5.113179 7.202321 2.520605 5.645557 6.203459 41 H 4.183820 4.542644 4.921152 10.694481 4.576750 42 H 7.116280 6.228519 8.275874 14.908417 7.115922 43 H 6.706927 6.081069 7.445289 14.692669 6.967128 44 H 3.259191 3.956115 4.080556 10.965840 4.116205 45 H 2.519571 4.185867 2.760089 9.209529 3.748491 46 H 5.634117 6.957475 2.985756 9.629467 6.661378 47 H 6.633650 7.914397 3.468600 10.539654 7.738003 48 H 6.077375 6.932106 4.175958 11.318651 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787491 2.541779 1.563910 0.000000 15 C 5.882671 3.914358 2.559822 1.532915 0.000000 16 C 5.444833 2.965543 2.519061 1.503228 2.479231 17 C 7.206672 4.782646 4.811808 3.912256 4.669380 18 C 6.668396 4.379649 4.264190 3.667535 4.343079 19 C 10.372459 8.959371 8.919460 8.913839 9.256540 20 C 7.384573 5.359477 5.276394 4.929843 5.474044 21 C 8.377947 6.405266 6.523194 6.142310 6.763313 22 C 9.257157 7.483807 7.588852 7.339879 7.878810 23 C 9.254687 7.671062 7.620575 7.537463 7.927701 24 C 8.365490 6.824786 6.588375 6.593488 6.867882 25 C 7.388028 5.626409 5.333145 5.231903 5.558177 26 C 3.299398 2.514436 1.523585 2.534723 2.994947 27 C 3.722118 3.582388 2.532631 3.619746 3.661448 28 C 4.383949 4.722564 3.806927 4.766822 4.654220 29 C 4.687382 5.081692 4.350803 5.121835 5.093489 30 C 4.352961 4.392765 3.848346 4.420319 4.634647 31 C 3.662053 3.108388 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856223 3.584158 4.860730 5.903611 34 H 4.393246 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736174 2.167519 1.093514 2.153953 36 H 8.125352 5.740516 5.871099 4.948550 5.668964 37 H 8.623988 6.561596 6.817060 6.309181 7.040490 38 H 10.096992 8.346855 8.551734 8.271208 8.857161 39 H 8.612338 7.280016 6.928644 7.069272 7.210602 40 H 6.834602 5.136174 4.614374 4.607188 4.787171 41 H 4.015235 3.823539 2.724450 3.859963 3.813354 42 H 5.519589 6.129675 5.434664 6.172695 6.057648 43 H 4.999101 5.073584 4.697649 5.095491 5.347857 44 H 2.719971 1.091225 2.188401 2.810802 4.221649 45 H 3.299899 1.091403 2.176379 2.732215 4.175422 46 H 6.066949 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707280 3.511177 2.170260 1.092926 48 H 5.862716 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214324 7.959011 12.720562 9.088493 31 C 4.527719 6.852621 6.606898 11.480717 7.760638 32 H 6.766100 7.943248 7.057132 8.899272 7.152625 33 H 5.721521 7.617190 7.213852 11.286187 8.078241 34 H 2.424905 4.172534 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779526 4.033438 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514817 8.776121 8.661960 13.615660 9.866204 44 H 3.377436 5.133829 5.001941 9.873147 6.122238 45 H 2.553697 3.920517 3.531725 8.119376 4.475502 46 H 2.763882 4.792075 4.182827 8.565717 5.078431 47 H 2.689415 4.480476 4.393012 9.429881 5.578909 48 H 3.434331 5.703755 5.399356 10.233998 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030441 9.070780 9.022839 7.913544 6.703404 27 C 8.694175 9.600959 9.353260 8.130386 7.046304 28 C 10.076943 10.983909 10.711871 9.467202 8.407672 29 C 10.839559 11.846174 11.700407 10.510420 9.369548 30 C 10.323214 11.429818 11.446944 10.351623 9.121686 31 C 8.969767 10.100247 10.178811 9.135870 7.874097 32 H 7.935220 8.383756 8.106389 7.335165 6.827074 33 H 9.098241 10.062460 10.118085 9.212558 8.154977 34 H 5.102217 5.996366 5.841028 4.723043 3.529154 35 H 6.800779 8.069992 8.397526 7.540877 6.166311 36 H 2.928332 4.248925 5.272121 5.286901 4.290646 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037403 8.658446 7.383506 6.400744 42 H 11.916875 12.912453 12.737794 11.527241 10.408350 43 H 11.054540 12.213347 12.313457 11.264013 10.001443 44 H 7.089061 8.246169 8.555595 7.777351 6.541469 45 H 5.419147 6.518011 6.812559 6.091500 4.901701 46 H 6.433541 7.420461 7.299723 6.144568 4.914767 47 H 6.774002 7.930227 8.086159 7.123693 5.812317 48 H 7.826133 8.928376 8.927832 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602831 6.421566 7.185117 7.198485 33 H 3.146053 3.667050 4.075631 4.067778 3.593451 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039581 4.996677 5.053270 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335674 9.140618 10.510381 11.159351 10.518558 38 H 10.050183 10.625918 12.011066 12.843939 12.381477 39 H 8.135189 8.166964 9.449446 10.585156 10.568399 40 H 5.882142 6.108454 7.447390 8.458360 8.302521 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990377 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321362 3.651562 4.732839 5.438468 5.221470 47 H 4.004154 4.723184 5.635490 5.956699 5.402650 48 H 2.662884 3.187418 3.923986 4.232598 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094779 4.161744 0.000000 34 H 4.431292 5.021867 4.968820 0.000000 35 H 2.829146 7.117636 4.768027 3.475604 0.000000 36 H 7.850471 8.748174 8.540552 5.215072 5.204979 37 H 9.141734 8.398310 9.278416 5.632261 6.814796 38 H 11.035864 9.143803 10.905546 7.020997 8.938995 39 H 9.430095 7.381614 9.485125 5.010794 8.078683 40 H 7.114313 6.455538 7.563539 2.741037 5.624200 41 H 3.368866 5.263983 4.229905 3.170420 4.520193 42 H 3.389600 7.965424 4.834765 6.929699 6.060203 43 H 2.135722 7.988075 4.097729 6.552744 4.572316 44 H 2.805730 5.153782 2.678463 3.641383 2.557891 45 H 4.104093 4.597999 3.787166 2.554564 3.024514 46 H 4.246284 7.404451 6.242964 2.640673 3.062152 47 H 4.424730 8.586369 6.822058 3.872560 2.512545 48 H 3.062970 7.870795 5.724477 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305608 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301482 4.958980 4.305259 0.000000 40 H 4.763249 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802584 10.084127 7.318137 5.417755 42 H 11.087428 12.242491 13.915514 11.560482 9.477014 43 H 9.722763 11.166667 13.133763 11.533030 9.224039 44 H 6.024557 7.104013 9.055568 8.290713 6.096714 45 H 4.825722 5.525542 7.338743 6.660939 4.587006 46 H 5.803486 6.868657 8.445218 6.372343 4.036973 47 H 5.371172 6.958315 8.858506 7.543629 5.157170 48 H 6.700473 8.105883 9.917543 8.081712 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082347 1.772484 0.000000 46 H 3.490577 6.393712 6.056789 4.762208 4.403497 47 H 4.891595 6.870751 5.982615 4.904771 4.822384 48 H 3.550473 5.129570 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696109169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000014 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000020 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000000526 0.000000155 2 9 0.000000301 0.000001004 0.000000600 3 9 -0.000000238 0.000000563 0.000000004 4 8 -0.000000129 0.000000051 -0.000000068 5 7 0.000000653 -0.000000045 0.000000382 6 7 0.000000536 -0.000000514 0.000000276 7 7 0.000000745 -0.000000264 0.000000449 8 7 -0.000000104 -0.000000061 -0.000000027 9 7 -0.000000421 -0.000001968 -0.000001028 10 6 0.000000718 -0.000000720 0.000000508 11 6 0.000000632 -0.000000053 0.000000628 12 6 0.000000413 0.000000200 0.000000387 13 6 0.000000113 0.000000329 0.000000175 14 6 -0.000000130 0.000000540 0.000000062 15 6 -0.000000445 0.000000754 -0.000000129 16 6 -0.000000222 0.000000368 0.000000043 17 6 -0.000000028 0.000000031 -0.000000088 18 6 -0.000000126 -0.000000137 -0.000000227 19 6 -0.000000453 -0.000001602 -0.000000963 20 6 -0.000000245 -0.000000530 -0.000000424 21 6 -0.000000083 -0.000000723 -0.000000331 22 6 -0.000000136 -0.000001135 -0.000000535 23 6 -0.000000358 -0.000001259 -0.000000731 24 6 -0.000000423 -0.000001081 -0.000000690 25 6 -0.000000361 -0.000000773 -0.000000547 26 6 0.000000050 0.000000543 0.000000228 27 6 -0.000000099 0.000000462 0.000000083 28 6 -0.000000099 0.000000681 0.000000127 29 6 0.000000033 0.000000987 0.000000369 30 6 0.000000151 0.000001111 0.000000521 31 6 0.000000157 0.000000880 0.000000430 32 1 0.000000819 -0.000000908 0.000000353 33 1 0.000000783 0.000000239 0.000000751 34 1 -0.000000132 -0.000000121 -0.000000139 35 1 -0.000000016 0.000000781 0.000000266 36 1 -0.000000070 0.000000014 -0.000000035 37 1 -0.000000012 -0.000000618 -0.000000221 38 1 -0.000000116 -0.000001258 -0.000000555 39 1 -0.000000549 -0.000001197 -0.000000868 40 1 -0.000000427 -0.000000554 -0.000000553 41 1 -0.000000206 0.000000203 -0.000000093 42 1 0.000000014 0.000001159 0.000000414 43 1 0.000000261 0.000001354 0.000000688 44 1 0.000000499 0.000000367 0.000000579 45 1 0.000000404 0.000000033 0.000000328 46 1 -0.000000574 0.000000512 -0.000000302 47 1 -0.000000577 0.000000900 -0.000000179 48 1 -0.000000466 0.000000934 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000021 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -7.28D-11 DEPred=-2.44D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.55862711D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 -0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 -0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 -0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56238 0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57520 0.00000 0.00000 0.00001 0.00001 2.57520 D16 0.53495 0.00000 0.00000 0.00001 0.00001 0.53496 D17 1.53884 0.00000 0.00000 0.00001 0.00001 1.53885 D18 -0.60677 0.00000 0.00000 0.00001 0.00001 -0.60676 D19 -2.64702 0.00000 0.00000 0.00001 0.00001 -2.64701 D20 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D30 0.92598 0.00000 0.00000 0.00001 0.00001 0.92598 D31 3.04230 0.00000 0.00000 0.00001 0.00001 3.04230 D32 -1.12734 0.00000 0.00000 0.00000 0.00000 -1.12733 D33 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D34 -1.11230 0.00000 0.00000 0.00000 0.00000 -1.11229 D35 1.00126 0.00000 0.00000 0.00000 0.00000 1.00126 D36 -1.14023 0.00000 0.00000 0.00000 0.00000 -1.14022 D37 0.97609 0.00000 0.00000 0.00000 0.00000 0.97610 D38 3.08965 0.00000 0.00000 0.00000 0.00000 3.08965 D39 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D40 1.07467 0.00000 0.00000 0.00000 0.00000 1.07467 D41 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D42 3.11896 0.00000 0.00000 0.00000 0.00000 3.11896 D43 -1.03592 0.00000 0.00000 0.00000 0.00000 -1.03592 D44 1.02844 0.00000 0.00000 0.00000 0.00000 1.02844 D45 1.01282 0.00000 0.00000 0.00000 0.00000 1.01283 D46 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D47 -1.07770 0.00000 0.00000 0.00000 0.00000 -1.07770 D48 -0.01222 0.00000 0.00000 0.00000 0.00000 -0.01222 D49 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 D51 -1.05708 -0.00000 0.00000 0.00000 0.00000 -1.05708 D52 -2.11173 0.00000 0.00000 0.00000 0.00000 -2.11173 D53 1.04535 0.00000 0.00000 0.00000 0.00000 1.04535 D54 1.00706 0.00000 0.00000 0.00000 0.00000 1.00706 D55 3.10211 0.00000 0.00000 0.00000 0.00000 3.10211 D56 -1.09028 0.00000 0.00000 0.00000 0.00000 -1.09028 D57 -1.13064 0.00000 0.00000 0.00000 0.00000 -1.13064 D58 0.96442 0.00000 0.00000 0.00000 0.00000 0.96442 D59 3.05521 0.00000 0.00000 0.00000 0.00000 3.05521 D60 3.08671 0.00000 0.00000 0.00000 0.00000 3.08671 D61 -1.10142 0.00000 0.00000 0.00000 0.00000 -1.10142 D62 0.98937 0.00000 0.00000 0.00000 0.00000 0.98937 D63 2.36311 -0.00000 0.00000 -0.00000 -0.00000 2.36311 D64 -0.80578 -0.00000 0.00000 -0.00000 -0.00000 -0.80578 D65 -1.77117 -0.00000 0.00000 -0.00000 -0.00000 -1.77117 D66 1.34313 -0.00000 0.00000 -0.00000 -0.00000 1.34313 D67 0.30238 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0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.931947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385682 9.362134 -0.037213 4 8 0 1.081146 8.426677 4.478197 5 7 0 1.112110 11.203155 5.091037 6 7 0 2.121026 10.930789 5.943336 7 7 0 2.693655 12.620106 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765175 4.212900 11.971176 10 6 0 3.042572 11.805256 5.581958 11 6 0 1.470603 12.207283 4.271783 12 6 0 -0.110446 10.433800 5.115697 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342373 4.378585 15 6 0 -1.365405 7.118358 3.455842 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032008 7.769079 19 6 0 2.980335 4.693047 11.260706 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115278 6.360988 10.059325 22 6 0 0.815512 5.787428 10.908887 23 6 0 2.015227 5.282798 10.387686 24 6 0 2.268787 5.360773 9.012036 25 6 0 1.328240 5.933691 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184637 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506837 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999152 11.859989 6.084380 33 1 0 0.817726 12.603253 3.506357 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141968 36 1 0 -2.733925 7.069902 8.956929 37 1 0 -1.029157 6.767845 10.479559 38 1 0 0.623840 5.735030 11.975151 39 1 0 3.197263 4.970160 8.609483 40 1 0 1.519175 5.987840 7.105235 41 1 0 1.957979 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941240 11.084631 4.838257 45 1 0 -0.252086 10.109409 6.148107 46 1 0 -0.484086 6.498933 3.637845 47 1 0 -2.259483 6.516002 3.635500 48 1 0 -1.365072 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880609 5.595561 2.843478 0.000000 6 N 5.929241 5.180975 6.188513 3.081973 1.348521 7 N 7.626366 5.322556 5.638302 4.493420 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683794 13.138456 9.005813 10.160647 10 C 7.209981 5.840107 6.162421 4.059591 2.080916 11 C 6.591068 4.015301 5.244015 3.806215 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713113 6.333102 9.520158 4.973994 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239158 7.971785 9.161692 20 C 3.979761 7.629690 9.468515 4.746037 6.046891 21 C 4.695408 8.721516 10.825976 6.070213 7.045349 22 C 6.069393 9.946152 11.621577 6.956290 7.953958 23 C 6.759370 10.210736 11.200748 6.758590 7.995045 24 C 6.292597 9.301527 9.895124 5.600532 7.130608 25 C 4.977808 7.982474 8.958215 4.462503 6.107459 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795735 4.706056 31 C 5.601523 1.352775 4.066060 3.684372 3.676235 32 H 7.996724 6.915244 6.805621 4.783537 3.123007 33 H 6.773480 3.408121 5.051755 4.296237 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037768 6.842579 37 H 4.419286 8.733927 11.357551 6.574302 7.300217 38 H 6.766169 10.809397 12.671104 7.978623 8.805103 39 H 7.118208 9.740346 9.732084 5.787313 7.455036 40 H 4.921867 7.361160 7.946776 3.611249 5.605552 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147542 2.310566 6.148627 3.359228 2.072243 45 H 3.493722 3.840096 6.765680 2.719870 2.043210 46 H 4.204663 4.648919 5.471703 2.621514 5.175840 47 H 3.462407 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468557 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174318 11.262352 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949278 0.000000 11 C 2.201495 1.321381 5.661947 11.333838 2.085491 12 C 2.431347 3.599747 3.369474 10.035817 3.469843 13 C 3.294093 4.408519 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169295 10.357387 6.776256 16 C 4.709292 6.425943 1.304314 8.888202 5.980353 17 C 6.026524 8.034775 2.305407 7.756076 7.342364 18 C 5.239040 7.363632 1.377528 6.858528 6.544697 19 C 8.241496 10.387371 6.482331 1.162447 9.101405 20 C 5.627294 7.864365 2.461130 5.389824 6.850488 21 C 6.544119 8.796186 3.730669 4.829842 7.723916 22 C 7.267408 9.518128 4.875009 3.508292 8.339678 23 C 7.187714 9.398177 5.085758 2.591224 8.166573 24 C 6.361119 8.529396 4.248289 3.509031 7.341359 25 C 5.528349 7.723646 2.867697 4.831147 6.642147 26 C 4.020012 4.364045 4.422004 11.336534 4.649141 27 C 4.392760 4.472595 5.178354 11.502848 4.771717 28 C 5.477249 5.047315 6.527625 12.816207 5.617895 29 C 6.168887 5.503007 7.202513 13.906876 6.291057 30 C 5.910137 5.410793 6.683837 13.779427 6.198056 31 C 4.904451 4.860913 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354100 9.653346 1.081882 33 H 3.230262 2.148814 6.155133 12.277567 3.145609 34 H 3.250704 5.033368 1.907763 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924532 3.349373 7.712745 8.196458 37 H 6.916001 9.122389 4.071968 5.633674 8.120405 38 H 8.100634 10.332410 5.833654 3.490685 9.141708 39 H 6.617833 8.672975 4.888209 3.492413 7.477190 40 H 5.113216 7.202365 2.520609 5.645557 6.203502 41 H 4.183810 4.542652 4.921152 10.694483 4.576746 42 H 7.116268 6.228513 8.275874 14.908418 7.115909 43 H 6.706918 6.081058 7.445289 14.692669 6.967116 44 H 3.259193 3.956113 4.080552 10.965836 4.116205 45 H 2.519574 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957481 2.985754 9.629464 6.661378 47 H 6.633650 7.914399 3.468600 10.539653 7.738003 48 H 6.077369 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206672 4.782644 4.811808 3.912256 4.669380 18 C 6.668399 4.379648 4.264189 3.667534 4.343078 19 C 10.372468 8.959370 8.919460 8.913838 9.256538 20 C 7.384578 5.359475 5.276393 4.929842 5.474043 21 C 8.377937 6.405254 6.523187 6.142308 6.763314 22 C 9.257151 7.483797 7.588846 7.339877 7.878810 23 C 9.254695 7.671061 7.620575 7.537462 7.927699 24 C 8.365513 6.824794 6.588380 6.593489 6.867878 25 C 7.388050 5.626419 5.333151 5.231904 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722126 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856222 3.584165 4.860732 5.903617 34 H 4.393256 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871099 4.948550 5.668964 37 H 8.623965 6.561575 6.817048 6.309177 7.040492 38 H 10.096978 8.346839 8.551725 8.271205 8.857163 39 H 8.612372 7.280030 6.928654 7.069274 7.210597 40 H 6.834639 5.136194 4.614387 4.607191 4.787164 41 H 4.015247 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766107 7.943260 7.057145 8.899292 7.152640 33 H 5.721520 7.617185 7.213852 11.286194 8.078243 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866204 44 H 3.377432 5.133823 5.001935 9.873143 6.122233 45 H 2.553699 3.920517 3.531724 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480477 4.393012 9.429880 5.578909 48 H 3.434331 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022838 7.913550 6.703410 27 C 8.694169 9.600955 9.353260 8.130393 7.046311 28 C 10.076937 10.983905 10.711872 9.467209 8.407678 29 C 10.839554 11.846169 11.700408 10.510425 9.369554 30 C 10.323208 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178811 9.135875 7.874103 32 H 7.935221 8.383760 8.106408 7.335199 6.827107 33 H 9.098229 10.062452 10.118091 9.212579 8.154997 34 H 5.102212 5.996362 5.841028 4.723049 3.529161 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658447 7.383513 6.400751 42 H 11.916870 12.912448 12.737794 11.527247 10.408356 43 H 11.054533 12.213341 12.313456 11.264018 10.001449 44 H 7.089046 8.246156 8.555590 7.777356 6.541475 45 H 5.419133 6.517999 6.812555 6.091505 4.901709 46 H 6.433541 7.420461 7.299720 6.144563 4.914761 47 H 6.774007 7.930231 8.086158 7.123688 5.812311 48 H 7.826133 8.928375 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602819 6.421551 7.185101 7.198471 33 H 3.146063 3.667068 4.075649 4.067790 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335662 9.140608 10.510371 11.159340 10.518546 38 H 10.050175 10.625911 12.011059 12.843931 12.381469 39 H 8.135199 8.166975 9.449457 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458372 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021873 4.968831 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748188 8.540547 5.215072 5.204980 37 H 9.141722 8.398299 9.278390 5.632252 6.814791 38 H 11.035855 9.143798 10.905529 7.020990 8.938992 39 H 9.430105 7.381661 9.485157 5.010804 8.078686 40 H 7.114324 6.455584 7.563574 2.741053 5.624204 41 H 3.368866 5.263974 4.229927 3.170420 4.520192 42 H 3.389600 7.965407 4.834776 6.929700 6.060201 43 H 2.135722 7.988061 4.097727 6.552745 4.572315 44 H 2.805732 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024519 46 H 4.246286 7.404450 6.242974 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872558 2.512545 48 H 3.062972 7.870789 5.724484 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802575 10.084120 7.318149 5.417769 42 H 11.087428 12.242480 13.915507 11.560493 9.477025 43 H 9.722763 11.166655 13.133754 11.533039 9.224050 44 H 6.024552 7.103989 9.055549 8.290724 6.096730 45 H 4.825724 5.525520 7.338725 6.660950 4.587024 46 H 5.803485 6.868658 8.445219 6.372336 4.036962 47 H 5.371173 6.958324 8.858513 7.543621 5.157158 48 H 6.700474 8.105884 9.917543 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393714 6.056792 4.762206 4.403496 47 H 4.891593 6.870750 5.982615 4.904770 4.822386 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694828433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000011 0.000002 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3104 758. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 0.000000474 0.000000163 2 9 0.000000312 0.000000991 0.000000594 3 9 -0.000000230 0.000000564 -0.000000000 4 8 -0.000000071 0.000000005 -0.000000061 5 7 0.000000489 -0.000000152 0.000000433 6 7 0.000000577 -0.000000413 0.000000360 7 7 0.000000878 -0.000000388 0.000000591 8 7 -0.000000129 0.000000005 -0.000000191 9 7 -0.000000411 -0.000001971 -0.000001021 10 6 0.000000708 -0.000000594 0.000000357 11 6 0.000000770 0.000000001 0.000000601 12 6 0.000000404 0.000000133 0.000000382 13 6 0.000000029 0.000000330 0.000000158 14 6 -0.000000117 0.000000563 0.000000106 15 6 -0.000000461 0.000000743 -0.000000122 16 6 -0.000000225 0.000000338 -0.000000021 17 6 -0.000000103 0.000000076 -0.000000021 18 6 -0.000000168 -0.000000181 -0.000000133 19 6 -0.000000548 -0.000001544 -0.000001039 20 6 -0.000000189 -0.000000552 -0.000000374 21 6 -0.000000126 -0.000000759 -0.000000359 22 6 -0.000000163 -0.000001126 -0.000000563 23 6 -0.000000228 -0.000001335 -0.000000667 24 6 -0.000000422 -0.000001074 -0.000000656 25 6 -0.000000370 -0.000000694 -0.000000545 26 6 0.000000042 0.000000559 0.000000214 27 6 -0.000000093 0.000000448 0.000000082 28 6 -0.000000106 0.000000677 0.000000128 29 6 0.000000028 0.000000990 0.000000368 30 6 0.000000151 0.000001095 0.000000542 31 6 0.000000140 0.000000907 0.000000435 32 1 0.000000748 -0.000000914 0.000000329 33 1 0.000000726 0.000000266 0.000000688 34 1 -0.000000127 -0.000000094 -0.000000145 35 1 0.000000008 0.000000798 0.000000279 36 1 -0.000000060 0.000000030 -0.000000042 37 1 -0.000000009 -0.000000646 -0.000000222 38 1 -0.000000134 -0.000001273 -0.000000541 39 1 -0.000000538 -0.000001183 -0.000000880 40 1 -0.000000415 -0.000000552 -0.000000558 41 1 -0.000000196 0.000000205 -0.000000087 42 1 0.000000015 0.000001159 0.000000413 43 1 0.000000264 0.000001352 0.000000686 44 1 0.000000517 0.000000406 0.000000572 45 1 0.000000392 -0.000000015 0.000000336 46 1 -0.000000581 0.000000515 -0.000000312 47 1 -0.000000571 0.000000903 -0.000000177 48 1 -0.000000469 0.000000928 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000569 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 0.000000027 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 8.19D-12 DEPred=-2.93D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.65152341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.282855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976221 6.694767 2 9 0 -1.996084 10.814595 2.800341 3 9 0 2.385674 9.362123 -0.037217 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112115 11.203154 5.091037 6 7 0 2.121021 10.930791 5.943349 7 7 0 2.693677 12.620086 4.554211 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765180 4.212905 11.971174 10 6 0 3.042578 11.805247 5.581967 11 6 0 1.470624 12.207268 4.271772 12 6 0 -0.110445 10.433806 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365412 7.118363 3.455845 16 6 0 -1.475689 7.893889 5.808074 17 6 0 -2.183917 7.277337 8.050175 18 6 0 -0.864559 7.032010 7.769082 19 6 0 2.980339 4.693052 11.260705 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115293 6.360954 10.059321 22 6 0 0.815497 5.787395 10.908882 23 6 0 2.015230 5.282802 10.387685 24 6 0 2.268805 5.360811 9.012040 25 6 0 1.328257 5.933728 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290384 1.977404 28 6 0 1.298767 9.721226 0.664968 29 6 0 0.334483 10.506831 0.054045 30 6 0 -0.784008 10.869551 0.796804 31 6 0 -0.896215 10.438667 2.108268 32 1 0 3.999153 11.859980 6.084397 33 1 0 0.817757 12.603233 3.506335 34 1 0 0.899804 7.981509 5.328989 35 1 0 -2.211591 8.976513 4.141973 36 1 0 -2.733927 7.069902 8.956930 37 1 0 -1.029187 6.767781 10.479554 38 1 0 0.623813 5.734969 11.975143 39 1 0 3.197294 4.970227 8.609490 40 1 0 1.519204 5.987903 7.105243 41 1 0 1.957973 8.676789 2.422371 42 1 0 0.457838 10.824856 -0.975040 43 1 0 -1.571152 11.482238 0.371395 44 1 0 -0.941235 11.084641 4.838252 45 1 0 -0.252089 10.109417 6.148104 46 1 0 -0.484093 6.498938 3.637846 47 1 0 -2.259491 6.516009 3.635507 48 1 0 -1.365082 7.426622 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440883 3.880614 5.595564 2.843474 0.000000 6 N 5.929237 5.180980 6.188532 3.081978 1.348521 7 N 7.626372 5.322566 5.638297 4.493406 2.190254 8 N 2.553722 5.260804 7.402754 2.758477 4.374076 9 N 9.342942 12.683794 13.138452 9.005812 10.160641 10 C 7.209980 5.840115 6.162435 4.059588 2.080916 11 C 6.591077 4.015310 5.244002 3.806200 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806515 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567879 12.239154 7.971783 9.161686 20 C 3.979761 7.629693 9.468513 4.746036 6.046890 21 C 4.695408 8.721530 10.825984 6.070224 7.045373 22 C 6.069392 9.946163 11.621584 6.956299 7.953977 23 C 6.759371 10.210738 11.200745 6.758590 7.995041 24 C 6.292598 9.301518 9.895111 5.600519 7.130580 25 C 4.977810 7.982464 8.958202 4.462488 6.107429 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676240 32 H 7.996719 6.915253 6.805642 4.783536 3.123007 33 H 6.773494 3.408131 5.051724 4.296218 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842583 37 H 4.419284 8.733951 11.357568 6.574322 7.300262 38 H 6.766167 10.809415 12.671117 7.978637 8.805135 39 H 7.118210 9.740329 9.732061 5.787291 7.454989 40 H 4.921870 7.361140 7.946752 3.611218 5.605496 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147555 2.310565 6.148625 3.359227 2.072243 45 H 3.493726 3.840093 6.765681 2.719872 2.043210 46 H 4.204660 4.648917 5.471699 2.621515 5.175838 47 H 3.462401 4.386881 6.570147 3.939622 5.954463 48 H 4.608774 3.468554 4.877589 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428827 0.000000 9 N 9.174308 11.262333 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949260 0.000000 11 C 2.201495 1.321381 5.661942 11.333826 2.085490 12 C 2.431347 3.599747 3.369475 10.035819 3.469843 13 C 3.294098 4.408515 2.965741 10.002561 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733890 6.924706 3.169296 10.357388 6.776256 16 C 4.709288 6.425940 1.304314 8.888203 5.980349 17 C 6.026520 8.034778 2.305407 7.756078 7.342361 18 C 5.239035 7.363628 1.377528 6.858529 6.544691 19 C 8.241486 10.387353 6.482331 1.162447 9.101387 20 C 5.627288 7.864358 2.461130 5.389824 6.850478 21 C 6.544138 8.796208 3.730673 4.829841 7.723935 22 C 7.267423 9.518144 4.875012 3.508292 8.339691 23 C 7.187705 9.398162 5.085758 2.591224 8.166558 24 C 6.361083 8.529351 4.248287 3.509031 7.341313 25 C 5.528312 7.723602 2.867694 4.831147 6.642102 26 C 4.020024 4.364044 4.422004 11.336533 4.649149 27 C 4.392776 4.472590 5.178353 11.502846 4.771727 28 C 5.477267 5.047313 6.527624 12.816204 5.617909 29 C 6.168903 5.503011 7.202512 13.906874 6.291072 30 C 5.910150 5.410801 6.683837 13.779426 6.198070 31 C 4.904461 4.860920 5.358900 12.560478 5.426620 32 H 2.100158 2.150233 6.354089 9.653322 1.081882 33 H 3.230263 2.148814 6.155129 12.277557 3.145609 34 H 3.250704 5.033354 1.907762 8.156677 4.390495 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896279 8.924537 3.349373 7.712748 8.196455 37 H 6.916041 9.122438 4.071974 5.633673 8.120448 38 H 8.100663 10.332444 5.833657 3.490685 9.141739 39 H 6.617779 8.672903 4.888205 3.492413 7.477120 40 H 5.113152 7.202291 2.520602 5.645556 6.203428 41 H 4.183825 4.542641 4.921151 10.694480 4.576752 42 H 7.116285 6.228519 8.275873 14.908416 7.115925 43 H 6.706930 6.081070 7.445289 14.692668 6.967130 44 H 3.259190 3.956116 4.080557 10.965841 4.116206 45 H 2.519570 4.185868 2.760090 9.209530 3.748490 46 H 5.634118 6.957471 2.985756 9.629466 6.661376 47 H 6.633651 7.914395 3.468600 10.539653 7.738002 48 H 6.077376 6.932103 4.175958 11.318650 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669378 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372457 8.959372 8.919460 8.913839 9.256539 20 C 7.384575 5.359480 5.276394 4.929843 5.474043 21 C 8.377962 6.405278 6.523200 6.142312 6.763310 22 C 9.257170 7.483817 7.588857 7.339881 7.878807 23 C 9.254687 7.671064 7.620575 7.537463 7.927700 24 C 8.365477 6.824779 6.588369 6.593487 6.867883 25 C 7.388014 5.626401 5.333139 5.231901 5.558178 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856223 3.584154 4.860728 5.903607 34 H 4.393243 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125360 5.740522 5.871101 4.948550 5.668961 37 H 8.624015 6.561616 6.817071 6.309185 7.040485 38 H 10.097013 8.346870 8.551742 8.271210 8.857157 39 H 8.612314 7.280002 6.928635 7.069269 7.210605 40 H 6.834575 5.136157 4.614362 4.607185 4.787176 41 H 4.015231 3.823539 2.724450 3.859962 3.813351 42 H 5.519587 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756337 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539434 30 C 5.869056 8.214325 7.959012 12.720561 9.088494 31 C 4.527720 6.852622 6.606899 11.480716 7.760639 32 H 6.766101 7.943252 7.057134 8.899269 7.152626 33 H 5.721522 7.617197 7.213856 11.286185 8.078243 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674478 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622582 13.916734 10.609860 43 H 6.514817 8.776122 8.661961 13.615659 9.866205 44 H 3.377438 5.133836 5.001945 9.873148 6.122241 45 H 2.553699 3.920524 3.531730 8.119377 4.475506 46 H 2.763882 4.792072 4.182825 8.565716 5.078429 47 H 2.689415 4.480472 4.393010 9.429880 5.578907 48 H 3.434330 5.703753 5.399354 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030447 9.070785 9.022838 7.913539 6.703398 27 C 8.694179 9.600963 9.353259 8.130380 7.046298 28 C 10.076947 10.983913 10.711870 9.467196 8.407666 29 C 10.839564 11.846178 11.700407 10.510414 9.369542 30 C 10.323219 11.429823 11.446943 10.351618 9.121680 31 C 8.969773 10.100252 10.178811 9.135865 7.874092 32 H 7.935236 8.383770 8.106387 7.335147 6.827056 33 H 9.098256 10.062473 10.118085 9.212546 8.154964 34 H 5.102222 5.996370 5.841028 4.723038 3.529147 35 H 6.800781 8.069994 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245274 9.037407 8.658445 7.383500 6.400737 42 H 11.916880 12.912457 12.737793 11.527235 10.408344 43 H 11.054546 12.213352 12.313457 11.264008 10.001438 44 H 7.089073 8.246179 8.555596 7.777344 6.541462 45 H 5.419161 6.518023 6.812562 6.091493 4.901693 46 H 6.433537 7.420457 7.299721 6.144570 4.914769 47 H 6.773996 7.930222 8.086158 7.123697 5.812321 48 H 7.826130 8.928373 8.927831 7.816197 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421571 7.185122 7.198488 33 H 3.146048 3.667042 4.075623 4.067771 3.593447 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024420 9.210167 37 H 8.335684 9.140628 10.510390 11.159360 10.518568 38 H 10.050190 10.625925 12.011073 12.843946 12.381485 39 H 8.135179 8.166954 9.449435 10.585145 10.568389 40 H 5.882131 6.108441 7.447378 8.458349 8.302510 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021867 4.968816 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850473 8.748180 8.540562 5.215073 5.204980 37 H 9.141745 8.398339 9.278442 5.632269 6.814801 38 H 11.035872 9.143826 10.905566 7.021003 8.938998 39 H 9.430086 7.381582 9.485102 5.010785 8.078680 40 H 7.114302 6.455506 7.563515 2.741022 5.624197 41 H 3.368866 5.263987 4.229897 3.170420 4.520192 42 H 3.389600 7.965429 4.834759 6.929700 6.060202 43 H 2.135722 7.988078 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404450 6.242959 2.640672 3.062152 47 H 4.424729 8.586368 6.822055 3.872559 2.512546 48 H 3.062969 7.870795 5.724472 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305601 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084133 7.318125 5.417741 42 H 11.087429 12.242500 13.915521 11.560472 9.477003 43 H 9.722765 11.166678 13.133771 11.533021 9.224030 44 H 6.024565 7.104034 9.055583 8.290700 6.096699 45 H 4.825730 5.525565 7.338759 6.660926 4.586989 46 H 5.803482 6.868651 8.445213 6.372347 4.036979 47 H 5.371167 6.958305 8.858499 7.543636 5.157180 48 H 6.700470 8.105880 9.917540 8.081713 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550470 5.129568 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696113256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000023 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2633 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 0.000000508 0.000000123 2 9 0.000000277 0.000001008 0.000000597 3 9 -0.000000239 0.000000570 -0.000000001 4 8 -0.000000123 0.000000031 -0.000000085 5 7 0.000000565 -0.000000028 0.000000404 6 7 0.000000603 -0.000000539 0.000000251 7 7 0.000000758 -0.000000303 0.000000564 8 7 -0.000000239 -0.000000004 -0.000000136 9 7 -0.000000475 -0.000001921 -0.000001076 10 6 0.000000732 -0.000000651 0.000000469 11 6 0.000000705 -0.000000063 0.000000594 12 6 0.000000373 0.000000153 0.000000416 13 6 0.000000075 0.000000335 0.000000143 14 6 -0.000000134 0.000000603 0.000000101 15 6 -0.000000435 0.000000711 -0.000000137 16 6 0.000000029 0.000000306 0.000000044 17 6 -0.000000065 0.000000061 -0.000000041 18 6 -0.000000141 -0.000000152 -0.000000226 19 6 -0.000000289 -0.000001731 -0.000000813 20 6 -0.000000226 -0.000000548 -0.000000323 21 6 -0.000000138 -0.000000733 -0.000000385 22 6 -0.000000190 -0.000001093 -0.000000528 23 6 -0.000000398 -0.000001232 -0.000000734 24 6 -0.000000427 -0.000001078 -0.000000800 25 6 -0.000000339 -0.000000744 -0.000000563 26 6 0.000000043 0.000000566 0.000000236 27 6 -0.000000104 0.000000467 0.000000069 28 6 -0.000000088 0.000000655 0.000000183 29 6 0.000000009 0.000001006 0.000000362 30 6 0.000000169 0.000001108 0.000000483 31 6 0.000000200 0.000000869 0.000000466 32 1 0.000000788 -0.000000908 0.000000335 33 1 0.000000744 0.000000243 0.000000728 34 1 -0.000000123 -0.000000104 -0.000000145 35 1 -0.000000014 0.000000782 0.000000277 36 1 -0.000000030 0.000000020 -0.000000026 37 1 0.000000003 -0.000000604 -0.000000224 38 1 -0.000000103 -0.000001254 -0.000000526 39 1 -0.000000534 -0.000001218 -0.000000864 40 1 -0.000000448 -0.000000563 -0.000000558 41 1 -0.000000192 0.000000205 -0.000000103 42 1 0.000000017 0.000001156 0.000000415 43 1 0.000000257 0.000001353 0.000000693 44 1 0.000000510 0.000000382 0.000000547 45 1 0.000000400 0.000000019 0.000000347 46 1 -0.000000590 0.000000514 -0.000000314 47 1 -0.000000586 0.000000901 -0.000000171 48 1 -0.000000470 0.000000938 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000569 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 0.000000025 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.73D-11 DEPred=-8.28D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.50230778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 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D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.780618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385681 9.362134 -0.037213 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112110 11.203155 5.091037 6 7 0 2.121026 10.930788 5.943336 7 7 0 2.693656 12.620105 4.554216 8 7 0 -0.489477 7.380930 6.490349 9 7 0 3.765175 4.212900 11.971176 10 6 0 3.042572 11.805255 5.581958 11 6 0 1.470604 12.207283 4.271783 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352717 8.342373 4.378585 15 6 0 -1.365405 7.118358 3.455842 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032008 7.769079 19 6 0 2.980335 4.693047 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115278 6.360987 10.059325 22 6 0 0.815511 5.787427 10.908887 23 6 0 2.015227 5.282798 10.387686 24 6 0 2.268788 5.360774 9.012036 25 6 0 1.328241 5.933692 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506837 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999152 11.859989 6.084381 33 1 0 0.817727 12.603253 3.506356 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141969 36 1 0 -2.733925 7.069901 8.956929 37 1 0 -1.029158 6.767843 10.479559 38 1 0 0.623839 5.735028 11.975151 39 1 0 3.197264 4.970163 8.609484 40 1 0 1.519176 5.987842 7.105235 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941240 11.084631 4.838257 45 1 0 -0.252086 10.109409 6.148107 46 1 0 -0.484086 6.498933 3.637845 47 1 0 -2.259484 6.516003 3.635500 48 1 0 -1.365072 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880609 5.595561 2.843478 0.000000 6 N 5.929241 5.180975 6.188513 3.081974 1.348521 7 N 7.626367 5.322556 5.638302 4.493419 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683794 13.138456 9.005813 10.160646 10 C 7.209982 5.840107 6.162421 4.059591 2.080916 11 C 6.591069 4.015301 5.244014 3.806214 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333102 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239157 7.971784 9.161691 20 C 3.979761 7.629690 9.468515 4.746037 6.046891 21 C 4.695408 8.721517 10.825976 6.070214 7.045350 22 C 6.069393 9.946152 11.621578 6.956290 7.953958 23 C 6.759370 10.210736 11.200748 6.758590 7.995044 24 C 6.292597 9.301526 9.895123 5.600532 7.130607 25 C 4.977808 7.982473 8.958215 4.462502 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795734 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996724 6.915245 6.805621 4.783537 3.123007 33 H 6.773480 3.408121 5.051754 4.296237 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842579 37 H 4.419286 8.733927 11.357551 6.574303 7.300218 38 H 6.766168 10.809398 12.671104 7.978623 8.805103 39 H 7.118208 9.740345 9.732083 5.787312 7.455034 40 H 4.921867 7.361159 7.946776 3.611248 5.605549 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147543 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648920 5.471704 2.621514 5.175840 47 H 3.462407 4.386882 6.570148 3.939622 5.954464 48 H 4.608777 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174318 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949277 0.000000 11 C 2.201495 1.321381 5.661947 11.333837 2.085491 12 C 2.431347 3.599747 3.369474 10.035817 3.469843 13 C 3.294093 4.408519 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924711 3.169295 10.357387 6.776256 16 C 4.709292 6.425943 1.304314 8.888202 5.980353 17 C 6.026524 8.034775 2.305407 7.756076 7.342365 18 C 5.239040 7.363632 1.377528 6.858528 6.544697 19 C 8.241496 10.387370 6.482331 1.162447 9.101404 20 C 5.627294 7.864365 2.461130 5.389824 6.850487 21 C 6.544120 8.796187 3.730669 4.829842 7.723917 22 C 7.267408 9.518128 4.875010 3.508292 8.339678 23 C 7.187714 9.398176 5.085758 2.591224 8.166573 24 C 6.361117 8.529394 4.248289 3.509031 7.341357 25 C 5.528348 7.723645 2.867697 4.831147 6.642146 26 C 4.020013 4.364045 4.422004 11.336534 4.649141 27 C 4.392760 4.472595 5.178354 11.502848 4.771717 28 C 5.477250 5.047315 6.527625 12.816206 5.617895 29 C 6.168887 5.503007 7.202513 13.906876 6.291057 30 C 5.910137 5.410793 6.683837 13.779427 6.198057 31 C 4.904451 4.860913 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354099 9.653345 1.081882 33 H 3.230263 2.148814 6.155132 12.277567 3.145609 34 H 3.250704 5.033368 1.907764 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924533 3.349373 7.712745 8.196458 37 H 6.916002 9.122391 4.071968 5.633674 8.120407 38 H 8.100635 10.332411 5.833654 3.490685 9.141709 39 H 6.617831 8.672972 4.888209 3.492413 7.477187 40 H 5.113213 7.202362 2.520608 5.645557 6.203499 41 H 4.183810 4.542652 4.921152 10.694483 4.576746 42 H 7.116268 6.228513 8.275873 14.908418 7.115909 43 H 6.706918 6.081058 7.445289 14.692669 6.967116 44 H 3.259193 3.956113 4.080552 10.965836 4.116205 45 H 2.519574 4.185867 2.760088 9.209524 3.748492 46 H 5.634114 6.957481 2.985754 9.629464 6.661378 47 H 6.633650 7.914399 3.468600 10.539654 7.738004 48 H 6.077369 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206672 4.782645 4.811808 3.912256 4.669380 18 C 6.668399 4.379648 4.264189 3.667534 4.343078 19 C 10.372467 8.959370 8.919460 8.913838 9.256539 20 C 7.384578 5.359475 5.276393 4.929842 5.474043 21 C 8.377938 6.405254 6.523187 6.142308 6.763314 22 C 9.257151 7.483797 7.588846 7.339877 7.878810 23 C 9.254695 7.671061 7.620575 7.537463 7.927700 24 C 8.365511 6.824793 6.588379 6.593489 6.867879 25 C 7.388049 5.626418 5.333151 5.231904 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722125 3.582388 2.532631 3.619746 3.661448 28 C 4.383955 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584164 4.860732 5.903616 34 H 4.393256 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740515 5.871099 4.948550 5.668964 37 H 8.623966 6.561576 6.817048 6.309177 7.040492 38 H 10.096979 8.346840 8.551726 8.271205 8.857163 39 H 8.612370 7.280029 6.928653 7.069274 7.210598 40 H 6.834636 5.136192 4.614386 4.607191 4.787165 41 H 4.015247 3.823539 2.724450 3.859963 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066956 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766107 7.943260 7.057145 8.899291 7.152639 33 H 5.721521 7.617186 7.213852 11.286194 8.078243 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866204 44 H 3.377432 5.133824 5.001936 9.873143 6.122233 45 H 2.553699 3.920518 3.531724 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480477 4.393013 9.429881 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022838 7.913549 6.703410 27 C 8.694170 9.600955 9.353260 8.130392 7.046310 28 C 10.076938 10.983905 10.711872 9.467208 8.407678 29 C 10.839554 11.846170 11.700408 10.510425 9.369554 30 C 10.323208 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100242 10.178811 9.135875 7.874103 32 H 7.935221 8.383760 8.106407 7.335197 6.827105 33 H 9.098229 10.062452 10.118091 9.212577 8.154996 34 H 5.102212 5.996362 5.841028 4.723049 3.529161 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272119 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658447 7.383513 6.400751 42 H 11.916870 12.912448 12.737794 11.527247 10.408355 43 H 11.054534 12.213341 12.313456 11.264017 10.001448 44 H 7.089046 8.246156 8.555590 7.777355 6.541474 45 H 5.419134 6.517999 6.812555 6.091505 4.901708 46 H 6.433541 7.420461 7.299720 6.144563 4.914761 47 H 6.774007 7.930231 8.086159 7.123689 5.812312 48 H 7.826133 8.928375 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421551 7.185102 7.198471 33 H 3.146063 3.667067 4.075649 4.067789 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335663 9.140609 10.510371 11.159340 10.518547 38 H 10.050175 10.625911 12.011059 12.843932 12.381469 39 H 8.135198 8.166975 9.449456 10.585165 10.568408 40 H 5.882154 6.108466 7.447401 8.458371 8.302531 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021873 4.968831 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748188 8.540547 5.215073 5.204980 37 H 9.141723 8.398300 9.278391 5.632252 6.814791 38 H 11.035856 9.143799 10.905530 7.020991 8.938992 39 H 9.430104 7.381658 9.485155 5.010803 8.078686 40 H 7.114323 6.455581 7.563571 2.741052 5.624204 41 H 3.368866 5.263974 4.229926 3.170420 4.520192 42 H 3.389600 7.965407 4.834776 6.929700 6.060201 43 H 2.135722 7.988061 4.097727 6.552745 4.572316 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024519 46 H 4.246286 7.404450 6.242974 2.640670 3.062152 47 H 4.424730 8.586369 6.822061 3.872559 2.512545 48 H 3.062972 7.870789 5.724483 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802575 10.084121 7.318148 5.417768 42 H 11.087428 12.242481 13.915507 11.560492 9.477024 43 H 9.722763 11.166656 13.133754 11.533038 9.224049 44 H 6.024553 7.103990 9.055550 8.290723 6.096728 45 H 4.825724 5.525521 7.338726 6.660949 4.587023 46 H 5.803484 6.868658 8.445219 6.372337 4.036963 47 H 5.371173 6.958323 8.858513 7.543622 5.157159 48 H 6.700474 8.105884 9.917543 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393715 6.056792 4.762207 4.403496 47 H 4.891593 6.870750 5.982615 4.904770 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694827617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2768 2716. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 0.000000483 0.000000173 2 9 0.000000330 0.000000986 0.000000591 3 9 -0.000000207 0.000000555 -0.000000017 4 8 -0.000000086 -0.000000003 -0.000000047 5 7 0.000000599 -0.000000301 0.000000612 6 7 0.000000406 -0.000000322 0.000000201 7 7 0.000001087 -0.000000319 0.000000623 8 7 -0.000000199 0.000000031 -0.000000211 9 7 -0.000000478 -0.000001934 -0.000001083 10 6 0.000000690 -0.000000619 0.000000359 11 6 0.000000585 -0.000000095 0.000000623 12 6 0.000000459 0.000000227 0.000000372 13 6 0.000000008 0.000000336 0.000000142 14 6 -0.000000122 0.000000548 0.000000098 15 6 -0.000000474 0.000000763 -0.000000126 16 6 -0.000000085 0.000000295 0.000000067 17 6 -0.000000118 0.000000073 0.000000005 18 6 -0.000000124 -0.000000151 -0.000000248 19 6 -0.000000321 -0.000001674 -0.000000832 20 6 -0.000000183 -0.000000567 -0.000000371 21 6 -0.000000138 -0.000000752 -0.000000370 22 6 -0.000000268 -0.000001089 -0.000000528 23 6 -0.000000313 -0.000001290 -0.000000737 24 6 -0.000000406 -0.000001055 -0.000000762 25 6 -0.000000411 -0.000000664 -0.000000578 26 6 0.000000028 0.000000557 0.000000202 27 6 -0.000000129 0.000000453 0.000000121 28 6 -0.000000108 0.000000681 0.000000130 29 6 0.000000028 0.000000998 0.000000349 30 6 0.000000132 0.000001100 0.000000569 31 6 0.000000167 0.000000869 0.000000452 32 1 0.000000767 -0.000000907 0.000000331 33 1 0.000000711 0.000000299 0.000000648 34 1 -0.000000123 -0.000000092 -0.000000151 35 1 0.000000013 0.000000803 0.000000272 36 1 -0.000000074 0.000000027 -0.000000043 37 1 -0.000000001 -0.000000658 -0.000000217 38 1 -0.000000122 -0.000001283 -0.000000520 39 1 -0.000000509 -0.000001197 -0.000000873 40 1 -0.000000408 -0.000000556 -0.000000535 41 1 -0.000000196 0.000000206 -0.000000093 42 1 0.000000017 0.000001160 0.000000406 43 1 0.000000263 0.000001355 0.000000680 44 1 0.000000518 0.000000391 0.000000590 45 1 0.000000398 -0.000000004 0.000000293 46 1 -0.000000576 0.000000515 -0.000000311 47 1 -0.000000568 0.000000899 -0.000000178 48 1 -0.000000469 0.000000922 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000038 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -1.59D-11 DEPred=-7.78D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.73884033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 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-0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.306132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976217 6.694766 2 9 0 -1.996084 10.814597 2.800341 3 9 0 2.385670 9.362120 -0.037219 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112118 11.203151 5.091038 6 7 0 2.121021 10.930787 5.943354 7 7 0 2.693686 12.620076 4.554213 8 7 0 -0.489479 7.380938 6.490352 9 7 0 3.765184 4.212914 11.971175 10 6 0 3.042581 11.805238 5.581973 11 6 0 1.470633 12.207262 4.271772 12 6 0 -0.110444 10.433807 5.115694 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352722 8.342380 4.378588 15 6 0 -1.365416 7.118366 3.455845 16 6 0 -1.475690 7.893890 5.808074 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032010 7.769081 19 6 0 2.980343 4.693059 11.260705 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115298 6.360946 10.059319 22 6 0 0.815494 5.787389 10.908881 23 6 0 2.015232 5.282807 10.387686 24 6 0 2.268811 5.360825 9.012042 25 6 0 1.328262 5.933740 8.171155 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184629 9.290383 1.977402 28 6 0 1.298764 9.721224 0.664967 29 6 0 0.334481 10.506830 0.054044 30 6 0 -0.784009 10.869552 0.796803 31 6 0 -0.896216 10.438668 2.108268 32 1 0 3.999155 11.859969 6.084406 33 1 0 0.817769 12.603227 3.506332 34 1 0 0.899802 7.981509 5.328988 35 1 0 -2.211593 8.976516 4.141974 36 1 0 -2.733929 7.069897 8.956928 37 1 0 -1.029196 6.767764 10.479551 38 1 0 0.623806 5.734956 11.975141 39 1 0 3.197304 4.970250 8.609493 40 1 0 1.519213 5.987922 7.105245 41 1 0 1.957970 8.676787 2.422369 42 1 0 0.457835 10.824855 -0.975041 43 1 0 -1.571153 11.482239 0.371395 44 1 0 -0.941232 11.084644 4.838250 45 1 0 -0.252090 10.109418 6.148104 46 1 0 -0.484097 6.498939 3.637845 47 1 0 -2.259495 6.516011 3.635507 48 1 0 -1.365086 7.426624 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440886 3.880617 5.595566 2.843472 0.000000 6 N 5.929237 5.180982 6.188538 3.081978 1.348521 7 N 7.626376 5.322571 5.638298 4.493401 2.190254 8 N 2.553722 5.260803 7.402753 2.758477 4.374072 9 N 9.342943 12.683793 13.138452 9.005811 10.160632 10 C 7.209981 5.840119 6.162441 4.059585 2.080916 11 C 6.591083 4.015314 5.244000 3.806195 1.344607 12 C 4.083922 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712594 3.806515 5.595228 2.956777 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261701 17 C 1.713113 6.333108 9.520158 4.973996 5.918816 18 C 2.540691 6.346392 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239153 7.971782 9.161679 20 C 3.979761 7.629693 9.468513 4.746036 6.046886 21 C 4.695407 8.721533 10.825986 6.070227 7.045376 22 C 6.069392 9.946165 11.621586 6.956301 7.953977 23 C 6.759371 10.210737 11.200744 6.758589 7.995034 24 C 6.292599 9.301515 9.895107 5.600515 7.130566 25 C 4.977810 7.982461 8.958198 4.462483 6.107416 26 C 5.260607 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671301 29 C 7.834920 3.615025 2.350759 4.945468 5.144016 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601528 1.352774 4.066060 3.684372 3.676242 32 H 7.996719 6.915257 6.805650 4.783533 3.123007 33 H 6.773502 3.408136 5.051717 4.296212 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224884 3.355214 4.111652 36 H 2.447841 7.243670 10.599966 6.037769 6.842585 37 H 4.419284 8.733956 11.357572 6.574327 7.300271 38 H 6.766167 10.809418 12.671120 7.978640 8.805139 39 H 7.118211 9.740324 9.732055 5.787284 7.454970 40 H 4.921871 7.361135 7.946746 3.611209 5.605477 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112979 43 H 7.363315 2.554622 4.507585 5.765148 5.436255 44 H 4.147562 2.310565 6.148624 3.359227 2.072244 45 H 3.493729 3.840092 6.765682 2.719873 2.043209 46 H 4.204658 4.648916 5.471697 2.621516 5.175837 47 H 3.462397 4.386881 6.570145 3.939623 5.954463 48 H 4.608771 3.468553 4.877588 3.357382 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428821 0.000000 9 N 9.174296 11.262317 7.627447 0.000000 10 C 1.320809 1.357195 5.733676 9.949243 0.000000 11 C 2.201494 1.321381 5.661938 11.333815 2.085490 12 C 2.431346 3.599747 3.369475 10.035816 3.469843 13 C 3.294098 4.408514 2.965740 10.002560 4.286391 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733890 6.924705 3.169297 10.357391 6.776255 16 C 4.709285 6.425939 1.304314 8.888203 5.980346 17 C 6.026518 8.034779 2.305407 7.756078 7.342359 18 C 5.239030 7.363625 1.377528 6.858529 6.544685 19 C 8.241475 10.387339 6.482332 1.162447 9.101372 20 C 5.627281 7.864351 2.461130 5.389825 6.850469 21 C 6.544138 8.796209 3.730673 4.829842 7.723934 22 C 7.267421 9.518141 4.875013 3.508292 8.339687 23 C 7.187695 9.398150 5.085759 2.591224 8.166544 24 C 6.361066 8.529330 4.248287 3.509031 7.341291 25 C 5.528295 7.723583 2.867693 4.831147 6.642082 26 C 4.020027 4.364045 4.422003 11.336532 4.649152 27 C 4.392781 4.472590 5.178352 11.502845 4.771730 28 C 5.477273 5.047315 6.527624 12.816203 5.617914 29 C 6.168909 5.503015 7.202512 13.906873 6.291078 30 C 5.910155 5.410807 6.683837 13.779425 6.198076 31 C 4.904465 4.860924 5.358900 12.560477 5.426625 32 H 2.100158 2.150233 6.354082 9.653302 1.081882 33 H 3.230262 2.148815 6.155127 12.277548 3.145609 34 H 3.250701 5.033348 1.907762 8.156676 4.390490 35 H 5.082881 6.124315 3.320606 10.941213 6.138535 36 H 6.896277 8.924539 3.349373 7.712749 8.196454 37 H 6.916047 9.122447 4.071975 5.633673 8.120455 38 H 8.100665 10.332446 5.833658 3.490685 9.141739 39 H 6.617755 8.672875 4.888205 3.492414 7.477090 40 H 5.113128 7.202265 2.520601 5.645557 6.203401 41 H 4.183830 4.542638 4.921150 10.694479 4.576754 42 H 7.116291 6.228523 8.275873 14.908415 7.115932 43 H 6.706934 6.081077 7.445289 14.692667 6.967136 44 H 3.259190 3.956117 4.080558 10.965839 4.116206 45 H 2.519568 4.185868 2.760089 9.209528 3.748489 46 H 5.634118 6.957467 2.985758 9.629470 6.661374 47 H 6.633650 7.914394 3.468601 10.539657 7.738001 48 H 6.077377 6.932102 4.175959 11.318653 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206682 4.782655 4.811811 3.912256 4.669376 18 C 6.668398 4.379655 4.264191 3.667535 4.343077 19 C 10.372447 8.959370 8.919459 8.913839 9.256542 20 C 7.384571 5.359480 5.276394 4.929843 5.474044 21 C 8.377965 6.405283 6.523203 6.142313 6.763310 22 C 9.257170 7.483821 7.588859 7.339881 7.878807 23 C 9.254678 7.671062 7.620575 7.537463 7.927703 24 C 8.365461 6.824772 6.588366 6.593486 6.867887 25 C 7.388000 5.626395 5.333135 5.231901 5.558182 26 C 3.299395 2.514436 1.523585 2.534723 2.994945 27 C 3.722111 3.582389 2.532631 3.619745 3.661445 28 C 4.383944 4.722565 3.806927 4.766820 4.654216 29 C 4.687381 5.081692 4.350803 5.121834 5.093485 30 C 4.352963 4.392765 3.848346 4.420318 4.634645 31 C 3.662055 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584152 4.860729 5.903605 34 H 4.393238 2.660800 1.921889 2.471306 3.063478 35 H 4.900342 2.736175 2.167519 1.093514 2.153953 36 H 8.125364 5.740526 5.871102 4.948549 5.668959 37 H 8.624025 6.561626 6.817076 6.309186 7.040484 38 H 10.097017 8.346875 8.551745 8.271211 8.857157 39 H 8.612291 7.279992 6.928629 7.069268 7.210610 40 H 6.834553 5.136145 4.614354 4.607184 4.787182 41 H 4.015226 3.823540 2.724450 3.859962 3.813350 42 H 5.519589 6.129675 5.434664 6.172694 6.057645 43 H 4.999106 5.073584 4.697649 5.095491 5.347855 44 H 2.719975 1.091225 2.188402 2.810804 4.221651 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066942 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606900 11.480716 7.760638 32 H 6.766097 7.943249 7.057127 8.899250 7.152615 33 H 5.721523 7.617203 7.213857 11.286177 8.078241 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825993 2.737686 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881585 4.632050 2.674479 3.407269 40 H 3.779525 4.033442 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622581 13.916733 10.609859 43 H 6.514817 8.776124 8.661961 13.615659 9.866205 44 H 3.377441 5.133842 5.001948 9.873147 6.122243 45 H 2.553699 3.920527 3.531732 8.119376 4.475506 46 H 2.763882 4.792070 4.182825 8.565720 5.078431 47 H 2.689414 4.480469 4.393010 9.429884 5.578908 48 H 3.434330 5.703752 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030449 9.070786 9.022838 7.913535 6.703394 27 C 8.694182 9.600965 9.353258 8.130377 7.046294 28 C 10.076949 10.983915 10.711869 9.467193 8.407662 29 C 10.839566 11.846180 11.700406 10.510410 9.369539 30 C 10.323222 11.429825 11.446943 10.351615 9.121677 31 C 8.969775 10.100254 10.178811 9.135862 7.874089 32 H 7.935233 8.383763 8.106370 7.335122 6.827033 33 H 9.098260 10.062474 10.118078 9.212532 8.154952 34 H 5.102224 5.996372 5.841027 4.723034 3.529143 35 H 6.800782 8.069994 8.397526 7.540875 6.166308 36 H 2.928328 4.248923 5.272123 5.286905 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037408 8.658444 7.383496 6.400733 42 H 11.916882 12.912458 12.737792 11.527232 10.408341 43 H 11.054548 12.213354 12.313456 11.264005 10.001435 44 H 7.089080 8.246184 8.555596 7.777339 6.541458 45 H 5.419167 6.518027 6.812561 6.091487 4.901687 46 H 6.433537 7.420459 7.299725 6.144575 4.914774 47 H 6.773994 7.930222 8.086161 7.123703 5.812327 48 H 7.826130 8.928374 8.927834 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619013 5.602839 6.421578 7.185130 7.198495 33 H 3.146044 3.667035 4.075617 4.067768 3.593448 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210169 37 H 8.335689 9.140632 10.510394 11.159365 10.518573 38 H 10.050194 10.625928 12.011076 12.843950 12.381488 39 H 8.135174 8.166947 9.449429 10.585140 10.568384 40 H 5.882124 6.108434 7.447371 8.458343 8.302505 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928772 4.984972 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321360 3.651558 4.732834 5.438464 5.221467 47 H 4.004152 4.723181 5.635486 5.956696 5.402648 48 H 2.662882 3.187414 3.923982 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464861 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021862 4.968811 0.000000 35 H 2.829146 7.117635 4.768030 3.475603 0.000000 36 H 7.850475 8.748177 8.540568 5.215073 5.204980 37 H 9.141750 8.398343 9.278454 5.632274 6.814802 38 H 11.035875 9.143825 10.905572 7.021006 8.938999 39 H 9.430081 7.381548 9.485082 5.010779 8.078679 40 H 7.114296 6.455476 7.563496 2.741013 5.624196 41 H 3.368866 5.263990 4.229889 3.170420 4.520192 42 H 3.389600 7.965438 4.834756 6.929700 6.060202 43 H 2.135722 7.988085 4.097730 6.552744 4.572317 44 H 2.805729 5.153782 2.678468 3.641383 2.557893 45 H 4.104092 4.597997 3.787168 2.554565 3.024512 46 H 4.246282 7.404448 6.242955 2.640674 3.062152 47 H 4.424729 8.586367 6.822055 3.872560 2.512546 48 H 3.062968 7.870796 5.724470 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305597 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763256 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802596 10.084136 7.318119 5.417733 42 H 11.087429 12.242505 13.915525 11.560466 9.476997 43 H 9.722767 11.166683 13.133774 11.533015 9.224024 44 H 6.024571 7.104045 9.055590 8.290691 6.096690 45 H 4.825734 5.525575 7.338765 6.660917 4.586978 46 H 5.803480 6.868649 8.445213 6.372354 4.036986 47 H 5.371164 6.958301 8.858497 7.543644 5.157189 48 H 6.700469 8.105879 9.917540 8.081718 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476564 5.984918 4.528540 0.000000 45 H 4.562663 7.194097 6.082345 1.772483 0.000000 46 H 3.490572 6.393708 6.056787 4.762209 4.403497 47 H 4.891591 6.870747 5.982613 4.904774 4.822384 48 H 3.550469 5.129566 4.542699 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697096491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000025 -0.000006 0.000011 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000516 0.000000098 2 9 0.000000257 0.000001014 0.000000606 3 9 -0.000000255 0.000000576 0.000000012 4 8 -0.000000121 0.000000031 -0.000000104 5 7 0.000000597 0.000000132 0.000000272 6 7 0.000000691 -0.000000645 0.000000367 7 7 0.000000547 -0.000000347 0.000000510 8 7 -0.000000232 -0.000000030 -0.000000061 9 7 -0.000000443 -0.000001940 -0.000001046 10 6 0.000000762 -0.000000645 0.000000493 11 6 0.000000777 0.000000017 0.000000545 12 6 0.000000316 0.000000099 0.000000420 13 6 0.000000090 0.000000298 0.000000149 14 6 -0.000000130 0.000000610 0.000000090 15 6 -0.000000428 0.000000705 -0.000000135 16 6 0.000000001 0.000000337 -0.000000033 17 6 -0.000000011 0.000000062 -0.000000058 18 6 -0.000000137 -0.000000187 -0.000000145 19 6 -0.000000355 -0.000001698 -0.000000873 20 6 -0.000000244 -0.000000536 -0.000000329 21 6 -0.000000107 -0.000000736 -0.000000417 22 6 -0.000000159 -0.000001102 -0.000000538 23 6 -0.000000420 -0.000001215 -0.000000760 24 6 -0.000000433 -0.000001085 -0.000000778 25 6 -0.000000341 -0.000000761 -0.000000506 26 6 0.000000052 0.000000570 0.000000261 27 6 -0.000000073 0.000000466 0.000000035 28 6 -0.000000089 0.000000651 0.000000193 29 6 0.000000011 0.000001004 0.000000371 30 6 0.000000183 0.000001109 0.000000454 31 6 0.000000185 0.000000884 0.000000455 32 1 0.000000791 -0.000000912 0.000000342 33 1 0.000000786 0.000000203 0.000000792 34 1 -0.000000129 -0.000000097 -0.000000142 35 1 -0.000000025 0.000000788 0.000000279 36 1 -0.000000023 0.000000019 -0.000000025 37 1 0.000000000 -0.000000595 -0.000000219 38 1 -0.000000095 -0.000001250 -0.000000536 39 1 -0.000000550 -0.000001221 -0.000000855 40 1 -0.000000448 -0.000000568 -0.000000574 41 1 -0.000000191 0.000000207 -0.000000106 42 1 0.000000015 0.000001155 0.000000423 43 1 0.000000257 0.000001350 0.000000699 44 1 0.000000505 0.000000390 0.000000530 45 1 0.000000387 0.000000009 0.000000387 46 1 -0.000000589 0.000000512 -0.000000314 47 1 -0.000000589 0.000000905 -0.000000166 48 1 -0.000000470 0.000000945 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000042 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -6.82D-12 DEPred=-1.31D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.54473199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 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-0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.709080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693652 12.620110 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212897 11.971177 10 6 0 3.042571 11.805259 5.581955 11 6 0 1.470599 12.207286 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455841 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277336 8.050173 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980334 4.693045 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360992 10.059326 22 6 0 0.815513 5.787432 10.908888 23 6 0 2.015226 5.282797 10.387687 24 6 0 2.268784 5.360767 9.012036 25 6 0 1.328238 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859992 6.084376 33 1 0 0.817720 12.603257 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733924 7.069901 8.956929 37 1 0 -1.029153 6.767854 10.479560 38 1 0 0.623843 5.735037 11.975153 39 1 0 3.197259 4.970150 8.609483 40 1 0 1.519172 5.987831 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180973 6.188509 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005814 10.160650 10 C 7.209982 5.840105 6.162418 4.059592 2.080916 11 C 6.591068 4.015299 5.244017 3.806218 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595232 2.956774 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971786 9.161694 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825975 6.070212 7.045347 22 C 6.069393 9.946151 11.621577 6.956289 7.953957 23 C 6.759370 10.210736 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130613 25 C 4.977808 7.982475 8.958217 4.462505 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921814 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915243 6.805616 4.783537 3.123007 33 H 6.773477 3.408119 5.051760 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733923 11.357548 6.574300 7.300212 38 H 6.766169 10.809395 12.671103 7.978621 8.805100 39 H 7.118208 9.740349 9.732088 5.787316 7.455043 40 H 4.921866 7.361162 7.946780 3.611254 5.605560 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462407 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174322 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949284 0.000000 11 C 2.201495 1.321381 5.661948 11.333842 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408520 2.965740 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924713 3.169295 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363634 1.377528 6.858528 6.544700 19 C 8.241500 10.387376 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544118 8.796185 3.730669 4.829842 7.723916 22 C 7.267408 9.518128 4.875009 3.508292 8.339678 23 C 7.187718 9.398182 5.085758 2.591224 8.166578 24 C 6.361125 8.529405 4.248289 3.509031 7.341367 25 C 5.528356 7.723654 2.867697 4.831147 6.642155 26 C 4.020010 4.364045 4.422004 11.336535 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047315 6.527625 12.816208 5.617892 29 C 6.168883 5.503005 7.202513 13.906877 6.291054 30 C 5.910134 5.410791 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653354 1.081882 33 H 3.230263 2.148814 6.155133 12.277571 3.145609 34 H 3.250704 5.033371 1.907764 8.156679 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924533 3.349372 7.712745 8.196460 37 H 6.915997 9.122384 4.071967 5.633675 8.120401 38 H 8.100632 10.332408 5.833653 3.490685 9.141707 39 H 6.617842 8.672987 4.888210 3.492413 7.477202 40 H 5.113225 7.202376 2.520610 5.645557 6.203514 41 H 4.183806 4.542654 4.921153 10.694484 4.576744 42 H 7.116264 6.228511 8.275874 14.908419 7.115905 43 H 6.706916 6.081055 7.445289 14.692670 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957483 2.985754 9.629464 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932106 4.175957 11.318648 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913839 9.256538 20 C 7.384580 5.359474 5.276393 4.929842 5.474043 21 C 8.377935 6.405251 6.523186 6.142307 6.763315 22 C 9.257150 7.483795 7.588845 7.339877 7.878811 23 C 9.254698 7.671061 7.620575 7.537463 7.927699 24 C 8.365520 6.824796 6.588382 6.593490 6.867877 25 C 7.388057 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153952 36 H 8.125351 5.740514 5.871098 4.948550 5.668964 37 H 8.623959 6.561570 6.817045 6.309176 7.040493 38 H 10.096974 8.346836 8.551723 8.271205 8.857163 39 H 8.612382 7.280035 6.928657 7.069275 7.210596 40 H 6.834648 5.136199 4.614391 4.607192 4.787163 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057148 8.899299 7.152644 33 H 5.721520 7.617183 7.213852 11.286197 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581595 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377431 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913552 6.703412 27 C 8.694168 9.600954 9.353261 8.130395 7.046313 28 C 10.076936 10.983905 10.711873 9.467211 8.407680 29 C 10.839552 11.846169 11.700409 10.510428 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135877 7.874105 32 H 7.935222 8.383762 8.106414 7.335209 6.827116 33 H 9.098226 10.062450 10.118093 9.212585 8.155003 34 H 5.102211 5.996361 5.841029 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383516 6.400754 42 H 11.916869 12.912447 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313456 11.264020 10.001450 44 H 7.089042 8.246153 8.555590 7.777357 6.541477 45 H 5.419130 6.517996 6.812555 6.091507 4.901712 46 H 6.433542 7.420461 7.299719 6.144562 4.914760 47 H 6.774009 7.930233 8.086159 7.123687 5.812310 48 H 7.826133 8.928375 8.927830 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602816 6.421547 7.185097 7.198468 33 H 3.146066 3.667073 4.075654 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510368 11.159337 10.518543 38 H 10.050173 10.625910 12.011057 12.843930 12.381467 39 H 8.135202 8.166979 9.449460 10.585170 10.568412 40 H 5.882159 6.108471 7.447406 8.458375 8.302535 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850471 8.748191 8.540545 5.215073 5.204980 37 H 9.141719 8.398296 9.278383 5.632250 6.814790 38 H 11.035854 9.143798 10.905525 7.020989 8.938991 39 H 9.430108 7.381674 9.485166 5.010807 8.078687 40 H 7.114327 6.455597 7.563583 2.741057 5.624205 41 H 3.368866 5.263972 4.229932 3.170420 4.520192 42 H 3.389600 7.965402 4.834779 6.929700 6.060201 43 H 2.135722 7.988057 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084119 7.318153 5.417773 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722762 11.166652 13.133752 11.533042 9.224053 44 H 6.024551 7.103983 9.055545 8.290728 6.096734 45 H 4.825723 5.525514 7.338721 6.660954 4.587029 46 H 5.803485 6.868659 8.445220 6.372334 4.036960 47 H 5.371174 6.958326 8.858515 7.543619 5.157155 48 H 6.700474 8.105884 9.917544 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694097196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000029 0.000007 -0.000012 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1280 221. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 0.000000455 0.000000220 2 9 0.000000327 0.000000985 0.000000602 3 9 -0.000000223 0.000000558 -0.000000002 4 8 -0.000000047 -0.000000008 -0.000000060 5 7 0.000000460 -0.000000327 0.000000542 6 7 0.000000473 -0.000000345 0.000000315 7 7 0.000001059 -0.000000404 0.000000676 8 7 -0.000000056 -0.000000018 -0.000000216 9 7 -0.000000452 -0.000001952 -0.000001060 10 6 0.000000720 -0.000000512 0.000000249 11 6 0.000000709 -0.000000021 0.000000641 12 6 0.000000432 0.000000206 0.000000340 13 6 0.000000005 0.000000325 0.000000173 14 6 -0.000000096 0.000000530 0.000000085 15 6 -0.000000493 0.000000773 -0.000000123 16 6 -0.000000270 0.000000340 0.000000046 17 6 -0.000000140 0.000000083 -0.000000039 18 6 -0.000000198 -0.000000138 -0.000000175 19 6 -0.000000423 -0.000001601 -0.000000923 20 6 -0.000000181 -0.000000553 -0.000000419 21 6 -0.000000140 -0.000000762 -0.000000324 22 6 -0.000000224 -0.000001109 -0.000000530 23 6 -0.000000261 -0.000001324 -0.000000705 24 6 -0.000000398 -0.000001071 -0.000000692 25 6 -0.000000388 -0.000000666 -0.000000585 26 6 0.000000025 0.000000550 0.000000205 27 6 -0.000000086 0.000000439 0.000000089 28 6 -0.000000126 0.000000707 0.000000092 29 6 0.000000047 0.000000977 0.000000375 30 6 0.000000157 0.000001092 0.000000557 31 6 0.000000118 0.000000905 0.000000419 32 1 0.000000738 -0.000000925 0.000000327 33 1 0.000000698 0.000000297 0.000000652 34 1 -0.000000135 -0.000000100 -0.000000134 35 1 0.000000018 0.000000817 0.000000271 36 1 -0.000000075 0.000000036 -0.000000062 37 1 -0.000000000 -0.000000656 -0.000000217 38 1 -0.000000127 -0.000001272 -0.000000535 39 1 -0.000000526 -0.000001193 -0.000000881 40 1 -0.000000407 -0.000000562 -0.000000546 41 1 -0.000000202 0.000000203 -0.000000079 42 1 0.000000014 0.000001160 0.000000415 43 1 0.000000264 0.000001353 0.000000684 44 1 0.000000512 0.000000402 0.000000599 45 1 0.000000406 -0.000000016 0.000000306 46 1 -0.000000561 0.000000515 -0.000000304 47 1 -0.000000562 0.000000902 -0.000000178 48 1 -0.000000468 0.000000925 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000570 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 0.000000036 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 5.05D-11 DEPred=-1.71D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.42362289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.107692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976216 6.694765 2 9 0 -1.996084 10.814596 2.800342 3 9 0 2.385673 9.362124 -0.037218 4 8 0 1.081142 8.426678 4.478196 5 7 0 1.112116 11.203151 5.091038 6 7 0 2.121022 10.930786 5.943350 7 7 0 2.693680 12.620081 4.554214 8 7 0 -0.489479 7.380936 6.490351 9 7 0 3.765183 4.212913 11.971175 10 6 0 3.042580 11.805241 5.581969 11 6 0 1.470626 12.207266 4.271775 12 6 0 -0.110445 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365414 7.118364 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032009 7.769080 19 6 0 2.980342 4.693058 11.260706 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115293 6.360955 10.059321 22 6 0 0.815498 5.787398 10.908882 23 6 0 2.015231 5.282806 10.387686 24 6 0 2.268806 5.360814 9.012041 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721227 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999155 11.859972 6.084400 33 1 0 0.817760 12.603233 3.506338 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069896 8.956928 37 1 0 -1.029187 6.767782 10.479552 38 1 0 0.623814 5.734973 11.975143 39 1 0 3.197295 4.970231 8.609491 40 1 0 1.519204 5.987904 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457837 10.824858 -0.975040 43 1 0 -1.571152 11.482241 0.371396 44 1 0 -0.941234 11.084640 4.838252 45 1 0 -0.252089 10.109415 6.148105 46 1 0 -0.484095 6.498938 3.637844 47 1 0 -2.259493 6.516010 3.635505 48 1 0 -1.365084 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880615 5.595564 2.843473 0.000000 6 N 5.929239 5.180980 6.188532 3.081977 1.348521 7 N 7.626375 5.322568 5.638298 4.493405 2.190255 8 N 2.553722 5.260803 7.402754 2.758477 4.374073 9 N 9.342942 12.683793 13.138452 9.005811 10.160634 10 C 7.209982 5.840116 6.162436 4.059586 2.080916 11 C 6.591080 4.015311 5.244003 3.806200 1.344607 12 C 4.083920 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712594 3.806515 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918815 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971782 9.161680 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695407 8.721529 10.825984 6.070223 7.045369 22 C 6.069392 9.946162 11.621584 6.956298 7.953972 23 C 6.759371 10.210736 11.200745 6.758589 7.995035 24 C 6.292598 9.301517 9.895111 5.600518 7.130574 25 C 4.977810 7.982464 8.958202 4.462487 6.107425 26 C 5.260607 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144014 30 C 6.921817 2.342287 3.607605 4.795735 4.706062 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996721 6.915254 6.805643 4.783534 3.123007 33 H 6.773497 3.408132 5.051725 4.296218 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842584 37 H 4.419284 8.733949 11.357567 6.574321 7.300258 38 H 6.766167 10.809413 12.671116 7.978636 8.805130 39 H 7.118210 9.740329 9.732062 5.787290 7.454983 40 H 4.921870 7.361140 7.946752 3.611217 5.605493 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436252 44 H 4.147558 2.310565 6.148624 3.359228 2.072243 45 H 3.493728 3.840093 6.765682 2.719872 2.043209 46 H 4.204658 4.648917 5.471698 2.621515 5.175837 47 H 3.462399 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440199 6.428824 0.000000 9 N 9.174299 11.262323 7.627447 0.000000 10 C 1.320809 1.357195 5.733679 9.949249 0.000000 11 C 2.201494 1.321381 5.661940 11.333818 2.085490 12 C 2.431346 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924706 3.169297 10.357391 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980348 17 C 6.026520 8.034778 2.305407 7.756078 7.342361 18 C 5.239032 7.363626 1.377528 6.858529 6.544688 19 C 8.241478 10.387344 6.482332 1.162447 9.101377 20 C 5.627283 7.864353 2.461130 5.389824 6.850473 21 C 6.544133 8.796203 3.730672 4.829842 7.723929 22 C 7.267417 9.518137 4.875012 3.508292 8.339684 23 C 7.187698 9.398154 5.085758 2.591224 8.166549 24 C 6.361076 8.529343 4.248287 3.509031 7.341304 25 C 5.528306 7.723596 2.867694 4.831147 6.642095 26 C 4.020024 4.364045 4.422003 11.336531 4.649149 27 C 4.392776 4.472591 5.178353 11.502845 4.771727 28 C 5.477267 5.047314 6.527624 12.816203 5.617909 29 C 6.168903 5.503013 7.202512 13.906873 6.291073 30 C 5.910150 5.410803 6.683837 13.779425 6.198071 31 C 4.904462 4.860921 5.358900 12.560477 5.426621 32 H 2.100158 2.150233 6.354085 9.653309 1.081882 33 H 3.230262 2.148815 6.155128 12.277550 3.145609 34 H 3.250702 5.033352 1.907762 8.156676 4.390493 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896279 8.924538 3.349373 7.712749 8.196455 37 H 6.916036 9.122433 4.071974 5.633674 8.120443 38 H 8.100656 10.332437 5.833657 3.490685 9.141731 39 H 6.617771 8.672895 4.888206 3.492413 7.477111 40 H 5.113147 7.202286 2.520603 5.645557 6.203422 41 H 4.183825 4.542641 4.921151 10.694479 4.576752 42 H 7.116285 6.228520 8.275873 14.908415 7.115926 43 H 6.706930 6.081072 7.445289 14.692667 6.967131 44 H 3.259190 3.956116 4.080557 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209526 3.748490 46 H 5.634117 6.957470 2.985758 9.629470 6.661375 47 H 6.633650 7.914395 3.468601 10.539658 7.738002 48 H 6.077375 6.932103 4.175959 11.318653 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668398 4.379653 4.264191 3.667535 4.343078 19 C 10.372450 8.959369 8.919459 8.913839 9.256542 20 C 7.384572 5.359478 5.276394 4.929843 5.474044 21 C 8.377958 6.405276 6.523199 6.142312 6.763311 22 C 9.257164 7.483814 7.588855 7.339880 7.878809 23 C 9.254681 7.671061 7.620574 7.537463 7.927703 24 C 8.365471 6.824776 6.588368 6.593487 6.867886 25 C 7.388010 5.626399 5.333138 5.231902 5.558181 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856223 3.584155 4.860729 5.903607 34 H 4.393242 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871101 4.948550 5.668960 37 H 8.624011 6.561614 6.817069 6.309184 7.040486 38 H 10.097007 8.346866 8.551740 8.271210 8.857159 39 H 8.612308 7.279999 6.928634 7.069270 7.210608 40 H 6.834572 5.136155 4.614361 4.607185 4.787178 41 H 4.015231 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057645 43 H 4.999103 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766099 7.943252 7.057131 8.899257 7.152620 33 H 5.721523 7.617199 7.213855 11.286179 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661961 13.615658 9.866205 44 H 3.377439 5.133838 5.001945 9.873145 6.122240 45 H 2.553699 3.920525 3.531730 8.119373 4.475504 46 H 2.763882 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480471 4.393011 9.429884 5.578909 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070783 9.022837 7.913538 6.703398 27 C 8.694179 9.600963 9.353258 8.130380 7.046297 28 C 10.076947 10.983912 10.711870 9.467196 8.407665 29 C 10.839563 11.846177 11.700406 10.510413 9.369542 30 C 10.323218 11.429822 11.446942 10.351617 9.121680 31 C 8.969771 10.100250 10.178810 9.135864 7.874092 32 H 7.935229 8.383761 8.106377 7.335137 6.827049 33 H 9.098252 10.062468 10.118080 9.212541 8.154961 34 H 5.102221 5.996369 5.841027 4.723037 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286903 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037406 8.658444 7.383499 6.400737 42 H 11.916879 12.912456 12.737792 11.527235 10.408344 43 H 11.054545 12.213350 12.313456 11.264007 10.001438 44 H 7.089071 8.246176 8.555594 7.777342 6.541461 45 H 5.419158 6.518019 6.812558 6.091490 4.901691 46 H 6.433538 7.420460 7.299724 6.144573 4.914772 47 H 6.773998 7.930225 8.086162 7.123700 5.812324 48 H 7.826131 8.928375 8.927834 7.816200 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421571 7.185123 7.198489 33 H 3.146048 3.667042 4.075624 4.067773 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335683 9.140627 10.510389 11.159359 10.518567 38 H 10.050189 10.625924 12.011072 12.843945 12.381483 39 H 8.135179 8.166953 9.449435 10.585145 10.568389 40 H 5.882131 6.108441 7.447378 8.458349 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438465 5.221468 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021864 4.968815 0.000000 35 H 2.829146 7.117635 4.768028 3.475604 0.000000 36 H 7.850474 8.748180 8.540564 5.215073 5.204980 37 H 9.141744 8.398333 9.278439 5.632269 6.814800 38 H 11.035870 9.143817 10.905561 7.021002 8.938997 39 H 9.430086 7.381571 9.485097 5.010784 8.078681 40 H 7.114303 6.455499 7.563512 2.741021 5.624198 41 H 3.368866 5.263986 4.229898 3.170420 4.520192 42 H 3.389600 7.965430 4.834760 6.929700 6.060202 43 H 2.135722 7.988079 4.097729 6.552744 4.572316 44 H 2.805729 5.153782 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024513 46 H 4.246283 7.404449 6.242959 2.640673 3.062152 47 H 4.424729 8.586367 6.822056 3.872560 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802591 10.084133 7.318125 5.417741 42 H 11.087429 12.242499 13.915520 11.560472 9.477003 43 H 9.722766 11.166676 13.133769 11.533020 9.224030 44 H 6.024567 7.104032 9.055580 8.290698 6.096698 45 H 4.825732 5.525562 7.338755 6.660923 4.586987 46 H 5.803481 6.868652 8.445215 6.372351 4.036982 47 H 5.371166 6.958307 8.858501 7.543640 5.157183 48 H 6.700470 8.105881 9.917541 8.081716 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562663 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393709 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696826870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 0.000000522 0.000000087 2 9 0.000000278 0.000001005 0.000000596 3 9 -0.000000243 0.000000572 0.000000003 4 8 -0.000000132 0.000000042 -0.000000089 5 7 0.000000638 0.000000130 0.000000307 6 7 0.000000669 -0.000000629 0.000000358 7 7 0.000000562 -0.000000326 0.000000486 8 7 -0.000000242 -0.000000012 -0.000000080 9 7 -0.000000434 -0.000001950 -0.000001038 10 6 0.000000724 -0.000000685 0.000000511 11 6 0.000000749 0.000000005 0.000000531 12 6 0.000000337 0.000000105 0.000000418 13 6 0.000000084 0.000000308 0.000000140 14 6 -0.000000134 0.000000593 0.000000099 15 6 -0.000000432 0.000000710 -0.000000138 16 6 -0.000000023 0.000000340 -0.000000009 17 6 -0.000000010 0.000000065 -0.000000053 18 6 -0.000000118 -0.000000194 -0.000000170 19 6 -0.000000395 -0.000001666 -0.000000908 20 6 -0.000000235 -0.000000536 -0.000000336 21 6 -0.000000100 -0.000000739 -0.000000396 22 6 -0.000000150 -0.000001104 -0.000000549 23 6 -0.000000392 -0.000001233 -0.000000744 24 6 -0.000000441 -0.000001082 -0.000000750 25 6 -0.000000336 -0.000000761 -0.000000515 26 6 0.000000049 0.000000571 0.000000246 27 6 -0.000000098 0.000000469 0.000000066 28 6 -0.000000078 0.000000645 0.000000188 29 6 0.000000004 0.000001009 0.000000360 30 6 0.000000162 0.000001110 0.000000484 31 6 0.000000197 0.000000874 0.000000465 32 1 0.000000810 -0.000000909 0.000000356 33 1 0.000000783 0.000000211 0.000000782 34 1 -0.000000126 -0.000000096 -0.000000148 35 1 -0.000000016 0.000000783 0.000000281 36 1 -0.000000039 0.000000016 -0.000000011 37 1 -0.000000008 -0.000000602 -0.000000221 38 1 -0.000000105 -0.000001252 -0.000000539 39 1 -0.000000550 -0.000001214 -0.000000863 40 1 -0.000000445 -0.000000565 -0.000000566 41 1 -0.000000194 0.000000209 -0.000000105 42 1 0.000000016 0.000001157 0.000000414 43 1 0.000000258 0.000001352 0.000000693 44 1 0.000000511 0.000000388 0.000000543 45 1 0.000000395 0.000000013 0.000000365 46 1 -0.000000593 0.000000514 -0.000000316 47 1 -0.000000585 0.000000902 -0.000000170 48 1 -0.000000471 0.000000938 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000036 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -1.41D-11 DEPred=-1.11D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.38002327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000025 0.000004 NO Predicted change in Energy=-1.090043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693651 12.620111 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212896 11.971177 10 6 0 3.042571 11.805259 5.581955 11 6 0 1.470599 12.207286 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360992 10.059326 22 6 0 0.815513 5.787431 10.908888 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268784 5.360767 9.012036 25 6 0 1.328238 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859993 6.084376 33 1 0 0.817720 12.603257 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029153 6.767853 10.479560 38 1 0 0.623843 5.735037 11.975153 39 1 0 3.197259 4.970150 8.609483 40 1 0 1.519172 5.987832 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180974 6.188509 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005814 10.160650 10 C 7.209982 5.840105 6.162419 4.059592 2.080916 11 C 6.591067 4.015299 5.244017 3.806218 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971786 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825975 6.070212 7.045348 22 C 6.069393 9.946151 11.621577 6.956289 7.953957 23 C 6.759370 10.210737 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130613 25 C 4.977808 7.982475 8.958217 4.462505 6.107465 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915243 6.805617 4.783537 3.123007 33 H 6.773477 3.408119 5.051760 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733924 11.357549 6.574300 7.300212 38 H 6.766169 10.809395 12.671103 7.978621 8.805100 39 H 7.118208 9.740349 9.732088 5.787316 7.455044 40 H 4.921866 7.361162 7.946780 3.611254 5.605560 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174323 11.262359 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949285 0.000000 11 C 2.201495 1.321381 5.661948 11.333843 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363634 1.377528 6.858528 6.544700 19 C 8.241501 10.387377 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544119 8.796185 3.730669 4.829842 7.723916 22 C 7.267409 9.518129 4.875009 3.508292 8.339679 23 C 7.187718 9.398182 5.085758 2.591224 8.166579 24 C 6.361126 8.529405 4.248289 3.509031 7.341368 25 C 5.528356 7.723655 2.867697 4.831147 6.642156 26 C 4.020010 4.364045 4.422004 11.336535 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047315 6.527625 12.816208 5.617893 29 C 6.168884 5.503005 7.202513 13.906877 6.291054 30 C 5.910135 5.410791 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653355 1.081882 33 H 3.230263 2.148814 6.155134 12.277571 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924532 3.349372 7.712745 8.196459 37 H 6.915998 9.122384 4.071967 5.633675 8.120402 38 H 8.100633 10.332408 5.833653 3.490685 9.141708 39 H 6.617843 8.672987 4.888210 3.492413 7.477203 40 H 5.113225 7.202376 2.520610 5.645557 6.203514 41 H 4.183807 4.542654 4.921153 10.694484 4.576744 42 H 7.116265 6.228511 8.275874 14.908419 7.115906 43 H 6.706916 6.081055 7.445289 14.692670 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913839 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377935 6.405251 6.523186 6.142308 6.763314 22 C 9.257150 7.483795 7.588845 7.339877 7.878810 23 C 9.254699 7.671061 7.620575 7.537462 7.927699 24 C 8.365520 6.824797 6.588382 6.593490 6.867877 25 C 7.388057 5.626422 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623960 6.561570 6.817045 6.309176 7.040492 38 H 10.096975 8.346836 8.551724 8.271205 8.857163 39 H 8.612382 7.280035 6.928657 7.069275 7.210596 40 H 6.834648 5.136199 4.614391 4.607192 4.787162 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057148 8.899300 7.152644 33 H 5.721520 7.617183 7.213852 11.286198 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377430 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913552 6.703412 27 C 8.694168 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467211 8.407680 29 C 10.839552 11.846169 11.700409 10.510427 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135877 7.874105 32 H 7.935222 8.383763 8.106415 7.335210 6.827116 33 H 9.098226 10.062450 10.118094 9.212585 8.155003 34 H 5.102211 5.996361 5.841029 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383516 6.400754 42 H 11.916869 12.912447 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313456 11.264019 10.001450 44 H 7.089042 8.246153 8.555590 7.777357 6.541477 45 H 5.419130 6.517997 6.812555 6.091508 4.901712 46 H 6.433541 7.420461 7.299719 6.144561 4.914759 47 H 6.774008 7.930232 8.086158 7.123686 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185098 7.198468 33 H 3.146066 3.667073 4.075654 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510368 11.159338 10.518543 38 H 10.050173 10.625910 12.011057 12.843930 12.381467 39 H 8.135202 8.166979 9.449460 10.585169 10.568411 40 H 5.882159 6.108471 7.447405 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956699 5.402651 48 H 2.662884 3.187415 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748191 8.540544 5.215073 5.204980 37 H 9.141719 8.398296 9.278383 5.632250 6.814790 38 H 11.035854 9.143798 10.905526 7.020989 8.938991 39 H 9.430107 7.381675 9.485166 5.010807 8.078687 40 H 7.114327 6.455597 7.563583 2.741057 5.624205 41 H 3.368866 5.263972 4.229932 3.170420 4.520192 42 H 3.389600 7.965403 4.834779 6.929700 6.060201 43 H 2.135722 7.988057 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318152 5.417773 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722762 11.166652 13.133752 11.533042 9.224052 44 H 6.024550 7.103983 9.055545 8.290728 6.096734 45 H 4.825723 5.525514 7.338722 6.660954 4.587029 46 H 5.803485 6.868659 8.445220 6.372334 4.036960 47 H 5.371174 6.958326 8.858515 7.543619 5.157155 48 H 6.700474 8.105884 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694075660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3325 1964. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000000461 0.000000208 2 9 0.000000321 0.000000990 0.000000599 3 9 -0.000000225 0.000000559 -0.000000001 4 8 -0.000000054 -0.000000005 -0.000000059 5 7 0.000000460 -0.000000308 0.000000535 6 7 0.000000468 -0.000000342 0.000000278 7 7 0.000001060 -0.000000373 0.000000658 8 7 -0.000000076 -0.000000022 -0.000000202 9 7 -0.000000454 -0.000001948 -0.000001061 10 6 0.000000729 -0.000000534 0.000000286 11 6 0.000000696 -0.000000059 0.000000656 12 6 0.000000440 0.000000208 0.000000349 13 6 0.000000014 0.000000335 0.000000169 14 6 -0.000000105 0.000000536 0.000000087 15 6 -0.000000486 0.000000771 -0.000000122 16 6 -0.000000249 0.000000335 0.000000043 17 6 -0.000000132 0.000000078 -0.000000036 18 6 -0.000000186 -0.000000136 -0.000000181 19 6 -0.000000411 -0.000001613 -0.000000914 20 6 -0.000000189 -0.000000553 -0.000000415 21 6 -0.000000144 -0.000000758 -0.000000330 22 6 -0.000000217 -0.000001111 -0.000000528 23 6 -0.000000271 -0.000001318 -0.000000705 24 6 -0.000000402 -0.000001072 -0.000000701 25 6 -0.000000385 -0.000000671 -0.000000584 26 6 0.000000033 0.000000546 0.000000207 27 6 -0.000000089 0.000000442 0.000000084 28 6 -0.000000125 0.000000702 0.000000103 29 6 0.000000046 0.000000978 0.000000373 30 6 0.000000156 0.000001095 0.000000549 31 6 0.000000121 0.000000902 0.000000423 32 1 0.000000740 -0.000000920 0.000000321 33 1 0.000000705 0.000000293 0.000000658 34 1 -0.000000130 -0.000000104 -0.000000136 35 1 0.000000016 0.000000813 0.000000271 36 1 -0.000000069 0.000000035 -0.000000061 37 1 0.000000000 -0.000000650 -0.000000218 38 1 -0.000000126 -0.000001270 -0.000000534 39 1 -0.000000527 -0.000001194 -0.000000879 40 1 -0.000000411 -0.000000559 -0.000000548 41 1 -0.000000200 0.000000203 -0.000000081 42 1 0.000000014 0.000001160 0.000000416 43 1 0.000000263 0.000001353 0.000000684 44 1 0.000000511 0.000000398 0.000000596 45 1 0.000000401 -0.000000013 0.000000309 46 1 -0.000000563 0.000000513 -0.000000305 47 1 -0.000000565 0.000000901 -0.000000178 48 1 -0.000000468 0.000000927 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000033 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.77D-11 DEPred=-1.09D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.96992892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53494 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 0.00000 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0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.813322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976216 6.694765 2 9 0 -1.996084 10.814596 2.800342 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121022 10.930786 5.943348 7 7 0 2.693677 12.620084 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212913 11.971176 10 6 0 3.042579 11.805242 5.581968 11 6 0 1.470624 12.207268 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365413 7.118363 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693057 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360959 10.059321 22 6 0 0.815500 5.787402 10.908882 23 6 0 2.015231 5.282805 10.387686 24 6 0 2.268804 5.360810 9.012040 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999155 11.859974 6.084398 33 1 0 0.817756 12.603235 3.506340 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069897 8.956928 37 1 0 -1.029184 6.767790 10.479553 38 1 0 0.623817 5.734981 11.975144 39 1 0 3.197292 4.970223 8.609490 40 1 0 1.519201 5.987896 7.105242 41 1 0 1.957972 8.676789 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941235 11.084639 4.838253 45 1 0 -0.252089 10.109414 6.148105 46 1 0 -0.484094 6.498937 3.637844 47 1 0 -2.259492 6.516009 3.635504 48 1 0 -1.365082 7.426622 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880614 5.595564 2.843474 0.000000 6 N 5.929239 5.180980 6.188530 3.081977 1.348521 7 N 7.626374 5.322566 5.638298 4.493407 2.190255 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683793 13.138452 9.005811 10.160635 10 C 7.209982 5.840115 6.162434 4.059587 2.080916 11 C 6.591079 4.015310 5.244004 3.806201 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971782 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695407 8.721527 10.825983 6.070222 7.045366 22 C 6.069392 9.946160 11.621583 6.956297 7.953970 23 C 6.759371 10.210736 11.200745 6.758589 7.995036 24 C 6.292598 9.301518 9.895112 5.600520 7.130578 25 C 4.977810 7.982465 8.958203 4.462489 6.107429 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996721 6.915253 6.805640 4.783534 3.123007 33 H 6.773495 3.408131 5.051728 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419284 8.733946 11.357565 6.574319 7.300253 38 H 6.766167 10.809411 12.671114 7.978634 8.805126 39 H 7.118210 9.740331 9.732064 5.787292 7.454989 40 H 4.921870 7.361142 7.946755 3.611221 5.605500 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147556 2.310565 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174301 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201494 1.321381 5.661940 11.333820 2.085490 12 C 2.431347 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733889 6.924707 3.169297 10.357391 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026520 8.034778 2.305407 7.756078 7.342361 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241479 10.387346 6.482332 1.162447 9.101380 20 C 5.627284 7.864354 2.461130 5.389824 6.850474 21 C 6.544131 8.796201 3.730672 4.829842 7.723927 22 C 7.267415 9.518135 4.875011 3.508292 8.339682 23 C 7.187699 9.398156 5.085758 2.591224 8.166551 24 C 6.361081 8.529349 4.248287 3.509031 7.341310 25 C 5.528311 7.723602 2.867694 4.831147 6.642101 26 C 4.020023 4.364045 4.422004 11.336531 4.649148 27 C 4.392774 4.472591 5.178353 11.502845 4.771726 28 C 5.477265 5.047314 6.527624 12.816203 5.617908 29 C 6.168902 5.503012 7.202512 13.906873 6.291071 30 C 5.910149 5.410802 6.683837 13.779425 6.198070 31 C 4.904460 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354087 9.653312 1.081882 33 H 3.230262 2.148814 6.155128 12.277551 3.145609 34 H 3.250702 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924537 3.349373 7.712748 8.196456 37 H 6.916032 9.122428 4.071973 5.633674 8.120438 38 H 8.100653 10.332433 5.833657 3.490685 9.141728 39 H 6.617778 8.672904 4.888206 3.492413 7.477120 40 H 5.113155 7.202295 2.520604 5.645557 6.203432 41 H 4.183824 4.542642 4.921151 10.694479 4.576752 42 H 7.116283 6.228519 8.275873 14.908415 7.115924 43 H 6.706929 6.081070 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957471 2.985757 9.629469 6.661375 47 H 6.633650 7.914395 3.468601 10.539658 7.738002 48 H 6.077375 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668398 4.379652 4.264191 3.667535 4.343078 19 C 10.372451 8.959368 8.919459 8.913839 9.256542 20 C 7.384572 5.359477 5.276393 4.929843 5.474044 21 C 8.377955 6.405273 6.523197 6.142311 6.763312 22 C 9.257162 7.483812 7.588854 7.339880 7.878809 23 C 9.254682 7.671060 7.620574 7.537463 7.927703 24 C 8.365476 6.824778 6.588369 6.593487 6.867885 25 C 7.388014 5.626401 5.333140 5.231902 5.558180 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903608 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668961 37 H 8.624005 6.561609 6.817067 6.309183 7.040487 38 H 10.097003 8.346863 8.551738 8.271209 8.857159 39 H 8.612315 7.280003 6.928636 7.069270 7.210607 40 H 6.834579 5.136160 4.614364 4.607186 4.787177 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766100 7.943253 7.057133 8.899260 7.152622 33 H 5.721522 7.617197 7.213855 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377438 5.133836 5.001944 9.873144 6.122239 45 H 2.553699 3.920524 3.531729 8.119373 4.475503 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480472 4.393011 9.429884 5.578910 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022837 7.913539 6.703399 27 C 8.694177 9.600961 9.353258 8.130381 7.046299 28 C 10.076945 10.983911 10.711870 9.467197 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446942 10.351618 9.121681 31 C 8.969770 10.100249 10.178810 9.135865 7.874093 32 H 7.935228 8.383760 8.106379 7.335144 6.827055 33 H 9.098249 10.062466 10.118080 9.212545 8.154965 34 H 5.102220 5.996368 5.841027 4.723038 3.529148 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658444 7.383501 6.400738 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054543 12.213349 12.313455 11.264009 10.001439 44 H 7.089068 8.246173 8.555593 7.777343 6.541462 45 H 5.419155 6.518016 6.812557 6.091491 4.901693 46 H 6.433539 7.420460 7.299724 6.144572 4.914771 47 H 6.773999 7.930226 8.086162 7.123699 5.812323 48 H 7.826132 8.928375 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421569 7.185120 7.198487 33 H 3.146050 3.667045 4.075627 4.067774 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335680 9.140624 10.510387 11.159357 10.518564 38 H 10.050187 10.625922 12.011070 12.843943 12.381481 39 H 8.135181 8.166956 9.449437 10.585148 10.568391 40 H 5.882134 6.108444 7.447381 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748181 8.540562 5.215073 5.204980 37 H 9.141741 8.398328 9.278432 5.632266 6.814798 38 H 11.035868 9.143814 10.905557 7.021000 8.938996 39 H 9.430088 7.381581 9.485104 5.010786 8.078681 40 H 7.114305 6.455509 7.563519 2.741025 5.624199 41 H 3.368866 5.263985 4.229901 3.170420 4.520192 42 H 3.389600 7.965428 4.834762 6.929700 6.060202 43 H 2.135722 7.988077 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242961 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870794 5.724474 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318128 5.417744 42 H 11.087429 12.242497 13.915518 11.560474 9.477006 43 H 9.722766 11.166674 13.133767 11.533022 9.224032 44 H 6.024565 7.104026 9.055575 8.290700 6.096702 45 H 4.825731 5.525557 7.338751 6.660926 4.586991 46 H 5.803482 6.868653 8.445216 6.372349 4.036979 47 H 5.371167 6.958309 8.858503 7.543638 5.157180 48 H 6.700470 8.105881 9.917542 8.081715 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696738867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3146 1518. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000097 0.000000519 0.000000094 2 9 0.000000280 0.000001003 0.000000596 3 9 -0.000000240 0.000000570 0.000000001 4 8 -0.000000131 0.000000040 -0.000000086 5 7 0.000000642 0.000000100 0.000000332 6 7 0.000000657 -0.000000611 0.000000353 7 7 0.000000593 -0.000000327 0.000000494 8 7 -0.000000241 -0.000000003 -0.000000095 9 7 -0.000000437 -0.000001949 -0.000001041 10 6 0.000000717 -0.000000686 0.000000502 11 6 0.000000738 0.000000006 0.000000529 12 6 0.000000343 0.000000111 0.000000415 13 6 0.000000085 0.000000308 0.000000141 14 6 -0.000000135 0.000000587 0.000000100 15 6 -0.000000433 0.000000712 -0.000000140 16 6 -0.000000018 0.000000339 -0.000000002 17 6 -0.000000023 0.000000068 -0.000000044 18 6 -0.000000122 -0.000000193 -0.000000181 19 6 -0.000000398 -0.000001662 -0.000000911 20 6 -0.000000231 -0.000000539 -0.000000332 21 6 -0.000000103 -0.000000741 -0.000000390 22 6 -0.000000151 -0.000001106 -0.000000552 23 6 -0.000000384 -0.000001238 -0.000000738 24 6 -0.000000439 -0.000001080 -0.000000745 25 6 -0.000000335 -0.000000757 -0.000000522 26 6 0.000000046 0.000000571 0.000000242 27 6 -0.000000102 0.000000468 0.000000071 28 6 -0.000000078 0.000000647 0.000000185 29 6 0.000000003 0.000001009 0.000000359 30 6 0.000000160 0.000001109 0.000000490 31 6 0.000000199 0.000000874 0.000000464 32 1 0.000000807 -0.000000909 0.000000355 33 1 0.000000776 0.000000218 0.000000770 34 1 -0.000000128 -0.000000093 -0.000000150 35 1 -0.000000015 0.000000784 0.000000280 36 1 -0.000000040 0.000000016 -0.000000014 37 1 -0.000000007 -0.000000605 -0.000000222 38 1 -0.000000107 -0.000001254 -0.000000538 39 1 -0.000000548 -0.000001213 -0.000000864 40 1 -0.000000444 -0.000000564 -0.000000565 41 1 -0.000000194 0.000000208 -0.000000105 42 1 0.000000017 0.000001157 0.000000413 43 1 0.000000258 0.000001352 0.000000692 44 1 0.000000512 0.000000388 0.000000545 45 1 0.000000396 0.000000013 0.000000361 46 1 -0.000000593 0.000000514 -0.000000316 47 1 -0.000000583 0.000000902 -0.000000171 48 1 -0.000000471 0.000000936 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -6.82D-12 DEPred=-8.81D-12 R= 7.74D-01 Trust test= 7.74D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.77300406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.938426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385682 9.362135 -0.037213 4 8 0 1.081146 8.426677 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121026 10.930789 5.943334 7 7 0 2.693653 12.620109 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212897 11.971177 10 6 0 3.042571 11.805259 5.581956 11 6 0 1.470600 12.207286 4.271783 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365404 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693045 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360990 10.059325 22 6 0 0.815512 5.787429 10.908887 23 6 0 2.015226 5.282797 10.387686 24 6 0 2.268785 5.360769 9.012036 25 6 0 1.328239 5.933687 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999152 11.859992 6.084377 33 1 0 0.817722 12.603256 3.506358 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029155 6.767850 10.479559 38 1 0 0.623842 5.735034 11.975152 39 1 0 3.197260 4.970154 8.609483 40 1 0 1.519173 5.987835 7.105234 41 1 0 1.957979 8.676795 2.422373 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109409 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259483 6.516002 3.635500 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880609 5.595560 2.843479 0.000000 6 N 5.929241 5.180974 6.188510 3.081973 1.348521 7 N 7.626366 5.322555 5.638302 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005814 10.160650 10 C 7.209981 5.840106 6.162420 4.059592 2.080916 11 C 6.591067 4.015300 5.244016 3.806217 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971785 9.161694 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825976 6.070213 7.045349 22 C 6.069392 9.946151 11.621578 6.956290 7.953958 23 C 6.759370 10.210737 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895125 5.600534 7.130612 25 C 4.977808 7.982475 8.958217 4.462504 6.107463 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795735 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996724 6.915243 6.805618 4.783537 3.123007 33 H 6.773478 3.408120 5.051758 4.296240 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733925 11.357550 6.574301 7.300214 38 H 6.766169 10.809396 12.671104 7.978622 8.805102 39 H 7.118208 9.740348 9.732087 5.787315 7.455041 40 H 4.921866 7.361161 7.946779 3.611252 5.605557 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765680 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174322 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949284 0.000000 11 C 2.201495 1.321381 5.661948 11.333842 2.085491 12 C 2.431347 3.599747 3.369474 10.035819 3.469843 13 C 3.294093 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026525 8.034775 2.305407 7.756076 7.342365 18 C 5.239042 7.363633 1.377528 6.858528 6.544699 19 C 8.241500 10.387376 6.482331 1.162447 9.101410 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544119 8.796186 3.730669 4.829842 7.723917 22 C 7.267409 9.518129 4.875009 3.508292 8.339679 23 C 7.187718 9.398181 5.085758 2.591224 8.166578 24 C 6.361124 8.529403 4.248289 3.509031 7.341365 25 C 5.528354 7.723652 2.867697 4.831147 6.642153 26 C 4.020011 4.364045 4.422004 11.336535 4.649140 27 C 4.392758 4.472596 5.178354 11.502849 4.771716 28 C 5.477247 5.047315 6.527625 12.816208 5.617893 29 C 6.168885 5.503006 7.202513 13.906877 6.291055 30 C 5.910135 5.410791 6.683837 13.779428 6.198055 31 C 4.904450 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653353 1.081882 33 H 3.230263 2.148814 6.155133 12.277571 3.145609 34 H 3.250705 5.033370 1.907764 8.156679 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896285 8.924532 3.349372 7.712745 8.196459 37 H 6.915999 9.122387 4.071967 5.633674 8.120404 38 H 8.100634 10.332410 5.833654 3.490685 9.141709 39 H 6.617840 8.672983 4.888210 3.492413 7.477199 40 H 5.113222 7.202372 2.520609 5.645557 6.203510 41 H 4.183808 4.542654 4.921153 10.694484 4.576745 42 H 7.116266 6.228512 8.275874 14.908419 7.115907 43 H 6.706916 6.081056 7.445289 14.692670 6.967114 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957482 2.985754 9.629463 6.661379 47 H 6.633650 7.914399 3.468600 10.539653 7.738004 48 H 6.077368 6.932106 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913839 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377937 6.405252 6.523186 6.142308 6.763314 22 C 9.257151 7.483796 7.588846 7.339877 7.878810 23 C 9.254698 7.671061 7.620575 7.537462 7.927699 24 C 8.365518 6.824796 6.588381 6.593489 6.867877 25 C 7.388055 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626975 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740514 5.871098 4.948550 5.668964 37 H 8.623962 6.561572 6.817046 6.309176 7.040492 38 H 10.096977 8.346838 8.551724 8.271205 8.857163 39 H 8.612379 7.280033 6.928656 7.069275 7.210596 40 H 6.834645 5.136197 4.614390 4.607191 4.787163 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766108 7.943261 7.057147 8.899299 7.152643 33 H 5.721520 7.617184 7.213852 11.286197 8.078244 34 H 2.424905 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866204 44 H 3.377431 5.133822 5.001935 9.873144 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578909 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913551 6.703412 27 C 8.694169 9.600955 9.353261 8.130394 7.046312 28 C 10.076937 10.983905 10.711873 9.467210 8.407680 29 C 10.839553 11.846169 11.700409 10.510427 9.369555 30 C 10.323207 11.429813 11.446944 10.351630 9.121693 31 C 8.969759 10.100241 10.178811 9.135876 7.874104 32 H 7.935222 8.383763 8.106413 7.335207 6.827114 33 H 9.098227 10.062451 10.118093 9.212583 8.155001 34 H 5.102211 5.996362 5.841029 4.723050 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658448 7.383515 6.400753 42 H 11.916869 12.912448 12.737795 11.527249 10.408357 43 H 11.054533 12.213341 12.313456 11.264019 10.001450 44 H 7.089044 8.246154 8.555590 7.777357 6.541476 45 H 5.419131 6.517998 6.812556 6.091507 4.901711 46 H 6.433541 7.420461 7.299719 6.144561 4.914759 47 H 6.774008 7.930232 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602818 6.421549 7.185099 7.198469 33 H 3.146065 3.667071 4.075652 4.067791 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335661 9.140607 10.510369 11.159339 10.518545 38 H 10.050174 10.625910 12.011058 12.843931 12.381468 39 H 8.135201 8.166978 9.449459 10.585168 10.568411 40 H 5.882157 6.108470 7.447404 8.458374 8.302534 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651564 4.732842 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968833 0.000000 35 H 2.829145 7.117636 4.768023 3.475604 0.000000 36 H 7.850471 8.748190 8.540545 5.215073 5.204980 37 H 9.141720 8.398298 9.278386 5.632250 6.814791 38 H 11.035855 9.143799 10.905528 7.020990 8.938992 39 H 9.430107 7.381671 9.485164 5.010806 8.078687 40 H 7.114326 6.455593 7.563580 2.741056 5.624205 41 H 3.368866 5.263973 4.229930 3.170420 4.520192 42 H 3.389600 7.965404 4.834778 6.929700 6.060201 43 H 2.135722 7.988059 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872558 2.512545 48 H 3.062972 7.870788 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802574 10.084120 7.318151 5.417772 42 H 11.087428 12.242479 13.915506 11.560495 9.477027 43 H 9.722762 11.166654 13.133753 11.533041 9.224051 44 H 6.024551 7.103985 9.055547 8.290727 6.096732 45 H 4.825723 5.525516 7.338723 6.660953 4.587027 46 H 5.803485 6.868658 8.445219 6.372334 4.036960 47 H 5.371174 6.958325 8.858514 7.543619 5.157156 48 H 6.700474 8.105884 9.917543 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694195727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000017 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 0.000000467 0.000000188 2 9 0.000000321 0.000000992 0.000000598 3 9 -0.000000228 0.000000559 -0.000000002 4 8 -0.000000071 0.000000004 -0.000000062 5 7 0.000000523 -0.000000233 0.000000504 6 7 0.000000463 -0.000000346 0.000000278 7 7 0.000000983 -0.000000327 0.000000560 8 7 -0.000000100 -0.000000018 -0.000000189 9 7 -0.000000403 -0.000001978 -0.000001015 10 6 0.000000716 -0.000000623 0.000000378 11 6 0.000000679 -0.000000085 0.000000659 12 6 0.000000441 0.000000200 0.000000360 13 6 0.000000027 0.000000339 0.000000168 14 6 -0.000000106 0.000000544 0.000000087 15 6 -0.000000478 0.000000763 -0.000000122 16 6 -0.000000227 0.000000329 0.000000047 17 6 -0.000000121 0.000000076 -0.000000041 18 6 -0.000000175 -0.000000133 -0.000000203 19 6 -0.000000648 -0.000001472 -0.000001128 20 6 -0.000000203 -0.000000544 -0.000000425 21 6 -0.000000119 -0.000000784 -0.000000265 22 6 -0.000000062 -0.000001182 -0.000000583 23 6 -0.000000212 -0.000001348 -0.000000649 24 6 -0.000000425 -0.000001081 -0.000000534 25 6 -0.000000312 -0.000000709 -0.000000564 26 6 0.000000035 0.000000544 0.000000215 27 6 -0.000000094 0.000000444 0.000000087 28 6 -0.000000116 0.000000692 0.000000112 29 6 0.000000042 0.000000983 0.000000368 30 6 0.000000152 0.000001098 0.000000547 31 6 0.000000128 0.000000896 0.000000427 32 1 0.000000766 -0.000000908 0.000000330 33 1 0.000000732 0.000000278 0.000000678 34 1 -0.000000124 -0.000000106 -0.000000136 35 1 0.000000012 0.000000810 0.000000272 36 1 -0.000000074 0.000000029 -0.000000046 37 1 -0.000000027 -0.000000651 -0.000000223 38 1 -0.000000146 -0.000001271 -0.000000571 39 1 -0.000000555 -0.000001162 -0.000000884 40 1 -0.000000415 -0.000000540 -0.000000563 41 1 -0.000000201 0.000000204 -0.000000086 42 1 0.000000014 0.000001159 0.000000414 43 1 0.000000264 0.000001353 0.000000685 44 1 0.000000507 0.000000399 0.000000593 45 1 0.000000400 -0.000000008 0.000000306 46 1 -0.000000568 0.000000515 -0.000000307 47 1 -0.000000568 0.000000900 -0.000000177 48 1 -0.000000469 0.000000929 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000047 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 1.59D-11 DEPred=-7.94D-12 R=-2.00D+00 Trust test=-2.00D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.62959080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 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-0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.142125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976217 6.694766 2 9 0 -1.996083 10.814599 2.800343 3 9 0 2.385668 9.362117 -0.037220 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112120 11.203151 5.091037 6 7 0 2.121022 10.930788 5.943353 7 7 0 2.693690 12.620073 4.554209 8 7 0 -0.489480 7.380939 6.490353 9 7 0 3.765185 4.212916 11.971175 10 6 0 3.042584 11.805237 5.581970 11 6 0 1.470635 12.207260 4.271769 12 6 0 -0.110443 10.433807 5.115694 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352723 8.342381 4.378589 15 6 0 -1.365417 7.118367 3.455846 16 6 0 -1.475690 7.893891 5.808075 17 6 0 -2.183920 7.277332 8.050173 18 6 0 -0.864561 7.032010 7.769081 19 6 0 2.980343 4.693061 11.260706 20 6 0 0.123023 6.437692 8.679483 21 6 0 -0.115302 6.360936 10.059319 22 6 0 0.815489 5.787380 10.908880 23 6 0 2.015232 5.282807 10.387686 24 6 0 2.268815 5.360835 9.012044 25 6 0 1.328266 5.933749 8.171157 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298763 9.721222 0.664966 29 6 0 0.334480 10.506829 0.054044 30 6 0 -0.784009 10.869552 0.796804 31 6 0 -0.896215 10.438669 2.108269 32 1 0 3.999158 11.859968 6.084403 33 1 0 0.817773 12.603224 3.506328 34 1 0 0.899802 7.981509 5.328989 35 1 0 -2.211593 8.976518 4.141975 36 1 0 -2.733930 7.069895 8.956928 37 1 0 -1.029204 6.767746 10.479550 38 1 0 0.623798 5.734939 11.975139 39 1 0 3.197312 4.970267 8.609495 40 1 0 1.519220 5.987938 7.105248 41 1 0 1.957968 8.676785 2.422369 42 1 0 0.457834 10.824853 -0.975042 43 1 0 -1.571153 11.482241 0.371396 44 1 0 -0.941231 11.084644 4.838251 45 1 0 -0.252088 10.109419 6.148104 46 1 0 -0.484099 6.498940 3.637845 47 1 0 -2.259497 6.516013 3.635508 48 1 0 -1.365089 7.426626 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440889 3.880616 5.595566 2.843472 0.000000 6 N 5.929240 5.180982 6.188540 3.081980 1.348521 7 N 7.626379 5.322570 5.638296 4.493400 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374073 9 N 9.342942 12.683793 13.138451 9.005810 10.160632 10 C 7.209984 5.840118 6.162441 4.059585 2.080916 11 C 6.591085 4.015313 5.243998 3.806194 1.344607 12 C 4.083924 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973996 5.918819 18 C 2.540692 6.346392 8.771074 4.069494 5.336442 19 C 8.183348 11.567878 12.239153 7.971781 9.161678 20 C 3.979761 7.629693 9.468513 4.746036 6.046888 21 C 4.695407 8.721536 10.825989 6.070230 7.045384 22 C 6.069392 9.946168 11.621588 6.956303 7.953984 23 C 6.759371 10.210737 11.200744 6.758588 7.995034 24 C 6.292599 9.301512 9.895104 5.600512 7.130561 25 C 4.977811 7.982458 8.958195 4.462480 6.107410 26 C 5.260608 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671301 29 C 7.834920 3.615025 2.350759 4.945468 5.144015 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601529 1.352774 4.066060 3.684372 3.676242 32 H 7.996722 6.915256 6.805651 4.783534 3.123007 33 H 6.773504 3.408134 5.051713 4.296210 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243671 10.599965 6.037770 6.842589 37 H 4.419283 8.733962 11.357577 6.574333 7.300284 38 H 6.766166 10.809422 12.671123 7.978644 8.805149 39 H 7.118211 9.740320 9.732050 5.787278 7.454959 40 H 4.921872 7.361130 7.946740 3.611201 5.605464 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112979 43 H 7.363316 2.554622 4.507585 5.765148 5.436254 44 H 4.147564 2.310565 6.148624 3.359227 2.072244 45 H 3.493732 3.840092 6.765682 2.719872 2.043209 46 H 4.204656 4.648916 5.471695 2.621516 5.175837 47 H 3.462395 4.386882 6.570144 3.939623 5.954463 48 H 4.608770 3.468553 4.877587 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440198 6.428821 0.000000 9 N 9.174296 11.262317 7.627447 0.000000 10 C 1.320809 1.357195 5.733677 9.949243 0.000000 11 C 2.201494 1.321381 5.661938 11.333814 2.085491 12 C 2.431346 3.599747 3.369475 10.035815 3.469843 13 C 3.294099 4.408513 2.965740 10.002559 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169297 10.357391 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980347 17 C 6.026521 8.034782 2.305407 7.756078 7.342363 18 C 5.239032 7.363627 1.377528 6.858529 6.544688 19 C 8.241475 10.387338 6.482331 1.162447 9.101372 20 C 5.627283 7.864352 2.461130 5.389824 6.850471 21 C 6.544147 8.796219 3.730674 4.829841 7.723944 22 C 7.267429 9.518150 4.875013 3.508291 8.339696 23 C 7.187696 9.398150 5.085759 2.591224 8.166545 24 C 6.361060 8.529323 4.248286 3.509031 7.341284 25 C 5.528288 7.723576 2.867692 4.831147 6.642074 26 C 4.020028 4.364044 4.422003 11.336531 4.649152 27 C 4.392782 4.472588 5.178352 11.502844 4.771730 28 C 5.477274 5.047313 6.527624 12.816202 5.617914 29 C 6.168909 5.503013 7.202512 13.906872 6.291078 30 C 5.910155 5.410804 6.683837 13.779425 6.198075 31 C 4.904465 4.860922 5.358900 12.560476 5.426624 32 H 2.100158 2.150233 6.354083 9.653302 1.081882 33 H 3.230262 2.148814 6.155126 12.277546 3.145609 34 H 3.250702 5.033348 1.907762 8.156676 4.390491 35 H 5.082881 6.124314 3.320606 10.941213 6.138535 36 H 6.896281 8.924543 3.349373 7.712750 8.196458 37 H 6.916062 9.122463 4.071977 5.633673 8.120472 38 H 8.100676 10.332459 5.833659 3.490685 9.141753 39 H 6.617743 8.672861 4.888204 3.492413 7.477076 40 H 5.113114 7.202249 2.520600 5.645556 6.203385 41 H 4.183832 4.542637 4.921150 10.694478 4.576755 42 H 7.116291 6.228521 8.275873 14.908414 7.115932 43 H 6.706934 6.081074 7.445289 14.692667 6.967135 44 H 3.259190 3.956118 4.080558 10.965838 4.116206 45 H 2.519568 4.185868 2.760089 9.209527 3.748489 46 H 5.634119 6.957466 2.985759 9.629471 6.661374 47 H 6.633651 7.914392 3.468602 10.539658 7.738001 48 H 6.077378 6.932101 4.175960 11.318653 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882666 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206685 4.782657 4.811812 3.912256 4.669375 18 C 6.668399 4.379656 4.264192 3.667535 4.343077 19 C 10.372446 8.959369 8.919458 8.913839 9.256543 20 C 7.384572 5.359480 5.276394 4.929843 5.474044 21 C 8.377973 6.405289 6.523206 6.142314 6.763309 22 C 9.257177 7.483825 7.588861 7.339882 7.878807 23 C 9.254678 7.671062 7.620574 7.537463 7.927703 24 C 8.365455 6.824768 6.588363 6.593486 6.867889 25 C 7.387993 5.626389 5.333132 5.231900 5.558184 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722110 3.582389 2.532631 3.619745 3.661444 28 C 4.383942 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081692 4.350803 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420318 4.634645 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584150 4.860727 5.903602 34 H 4.393237 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740528 5.871103 4.948549 5.668958 37 H 8.624039 6.561636 6.817082 6.309188 7.040482 38 H 10.097028 8.346882 8.551749 8.271212 8.857155 39 H 8.612279 7.279983 6.928624 7.069267 7.210613 40 H 6.834540 5.136135 4.614347 4.607182 4.787185 41 H 4.015225 3.823540 2.724450 3.859961 3.813349 42 H 5.519586 6.129675 5.434664 6.172693 6.057644 43 H 4.999104 5.073584 4.697649 5.095491 5.347855 44 H 2.719976 1.091225 2.188402 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066940 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025827 2.501382 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513785 7.360892 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214327 7.959012 12.720560 9.088494 31 C 4.527720 6.852624 6.606900 11.480715 7.760639 32 H 6.766098 7.943253 7.057130 8.899251 7.152617 33 H 5.721523 7.617205 7.213858 11.286176 8.078242 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939191 37 H 4.825995 2.737684 2.728292 4.581593 2.162592 38 H 6.863060 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674478 3.407269 40 H 3.779524 4.033444 2.685734 4.591232 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916732 10.609860 43 H 6.514817 8.776124 8.661962 13.615658 9.866205 44 H 3.377441 5.133843 5.001949 9.873146 6.122243 45 H 2.553700 3.920530 3.531733 8.119374 4.475507 46 H 2.763882 4.792069 4.182825 8.565720 5.078431 47 H 2.689414 4.480467 4.393009 9.429884 5.578908 48 H 3.434330 5.703751 5.399355 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030452 9.070789 9.022837 7.913532 6.703392 27 C 8.694184 9.600967 9.353258 8.130374 7.046291 28 C 10.076952 10.983917 10.711869 9.467190 8.407659 29 C 10.839569 11.846182 11.700406 10.510408 9.369536 30 C 10.323225 11.429827 11.446943 10.351612 9.121675 31 C 8.969778 10.100256 10.178810 9.135859 7.874086 32 H 7.935244 8.383773 8.106371 7.335114 6.827026 33 H 9.098268 10.062481 10.118078 9.212526 8.154945 34 H 5.102227 5.996374 5.841027 4.723032 3.529140 35 H 6.800783 8.069995 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290652 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157998 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245278 9.037411 8.658444 7.383493 6.400730 42 H 11.916885 12.912461 12.737792 11.527230 10.408338 43 H 11.054551 12.213356 12.313456 11.264003 10.001433 44 H 7.089085 8.246187 8.555595 7.777334 6.541452 45 H 5.419173 6.518031 6.812560 6.091482 4.901681 46 H 6.433536 7.420458 7.299725 6.144577 4.914776 47 H 6.773992 7.930219 8.086161 7.123705 5.812330 48 H 7.826130 8.928374 8.927834 7.816202 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619013 5.602840 6.421578 7.185129 7.198494 33 H 3.146041 3.667032 4.075613 4.067764 3.593444 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335695 9.140637 10.510400 11.159370 10.518579 38 H 10.050198 10.625932 12.011080 12.843954 12.381492 39 H 8.135168 8.166942 9.449424 10.585135 10.568379 40 H 5.882118 6.108428 7.447365 8.458338 8.302499 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651556 4.732833 5.438463 5.221467 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464860 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021863 4.968809 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850475 8.748182 8.540572 5.215074 5.204980 37 H 9.141756 8.398361 9.278467 5.632279 6.814804 38 H 11.035879 9.143839 10.905582 7.021009 8.939000 39 H 9.430076 7.381533 9.485070 5.010774 8.078678 40 H 7.114291 6.455460 7.563483 2.741004 5.624194 41 H 3.368866 5.263992 4.229886 3.170420 4.520191 42 H 3.389600 7.965438 4.834752 6.929700 6.060202 43 H 2.135722 7.988084 4.097727 6.552744 4.572317 44 H 2.805729 5.153782 2.678469 3.641383 2.557893 45 H 4.104092 4.597997 3.787169 2.554564 3.024512 46 H 4.246281 7.404449 6.242952 2.640674 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512546 48 H 3.062968 7.870796 5.724467 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305594 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301490 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802601 10.084140 7.318113 5.417726 42 H 11.087429 12.242510 13.915529 11.560461 9.476992 43 H 9.722767 11.166689 13.133778 11.533011 9.224019 44 H 6.024573 7.104055 9.055596 8.290683 6.096680 45 H 4.825737 5.525586 7.338772 6.660907 4.586967 46 H 5.803479 6.868647 8.445212 6.372357 4.036991 47 H 5.371162 6.958297 8.858493 7.543649 5.157195 48 H 6.700467 8.105878 9.917539 8.081720 5.697200 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393707 6.056786 4.762208 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822385 48 H 3.550468 5.129565 4.542698 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697272302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000032 -0.000008 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3010 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000131 0.000000519 0.000000087 2 9 0.000000258 0.000001011 0.000000599 3 9 -0.000000240 0.000000575 -0.000000001 4 8 -0.000000133 0.000000027 -0.000000092 5 7 0.000000512 0.000000047 0.000000327 6 7 0.000000738 -0.000000631 0.000000334 7 7 0.000000634 -0.000000368 0.000000606 8 7 -0.000000310 0.000000039 -0.000000156 9 7 -0.000000478 -0.000001917 -0.000001077 10 6 0.000000728 -0.000000595 0.000000433 11 6 0.000000833 0.000000040 0.000000545 12 6 0.000000302 0.000000076 0.000000439 13 6 0.000000073 0.000000314 0.000000128 14 6 -0.000000144 0.000000633 0.000000124 15 6 -0.000000419 0.000000693 -0.000000140 16 6 0.000000127 0.000000294 -0.000000015 17 6 -0.000000050 0.000000063 -0.000000023 18 6 -0.000000139 -0.000000204 -0.000000150 19 6 -0.000000224 -0.000001785 -0.000000756 20 6 -0.000000226 -0.000000554 -0.000000270 21 6 -0.000000141 -0.000000711 -0.000000447 22 6 -0.000000237 -0.000001062 -0.000000529 23 6 -0.000000424 -0.000001214 -0.000000736 24 6 -0.000000433 -0.000001073 -0.000000880 25 6 -0.000000360 -0.000000750 -0.000000551 26 6 0.000000040 0.000000585 0.000000253 27 6 -0.000000100 0.000000475 0.000000059 28 6 -0.000000078 0.000000637 0.000000213 29 6 -0.000000009 0.000001019 0.000000356 30 6 0.000000175 0.000001108 0.000000458 31 6 0.000000231 0.000000863 0.000000482 32 1 0.000000765 -0.000000914 0.000000334 33 1 0.000000737 0.000000221 0.000000742 34 1 -0.000000123 -0.000000089 -0.000000152 35 1 -0.000000022 0.000000775 0.000000280 36 1 -0.000000009 0.000000018 -0.000000017 37 1 0.000000015 -0.000000594 -0.000000228 38 1 -0.000000095 -0.000001249 -0.000000508 39 1 -0.000000525 -0.000001237 -0.000000864 40 1 -0.000000458 -0.000000569 -0.000000560 41 1 -0.000000184 0.000000208 -0.000000111 42 1 0.000000017 0.000001155 0.000000416 43 1 0.000000254 0.000001352 0.000000697 44 1 0.000000518 0.000000393 0.000000517 45 1 0.000000393 0.000000019 0.000000381 46 1 -0.000000601 0.000000513 -0.000000319 47 1 -0.000000589 0.000000903 -0.000000168 48 1 -0.000000471 0.000000941 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000049 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -2.91D-11 DEPred=-2.14D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.16022298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 -0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10827 -0.00000 0.00000 -0.00001 -0.00001 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00001 -0.00001 0.04395 D14 -1.56239 0.00000 0.00000 0.00002 0.00002 -1.56237 D15 2.57519 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53494 0.00000 0.00000 0.00002 0.00002 0.53496 D17 1.53883 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60678 0.00000 0.00000 0.00003 0.00003 -0.60675 D19 -2.64703 0.00000 0.00000 0.00003 0.00003 -2.64700 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 3.14137 0.00000 0.00000 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.445817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996082 10.814590 2.800342 3 9 0 2.385683 9.362136 -0.037212 4 8 0 1.081147 8.426676 4.478197 5 7 0 1.112109 11.203157 5.091036 6 7 0 2.121028 10.930789 5.943332 7 7 0 2.693650 12.620113 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765172 4.212895 11.971177 10 6 0 3.042571 11.805260 5.581954 11 6 0 1.470598 12.207288 4.271784 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342371 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893882 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980333 4.693043 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360993 10.059326 22 6 0 0.815514 5.787432 10.908888 23 6 0 2.015225 5.282796 10.387687 24 6 0 2.268783 5.360765 9.012036 25 6 0 1.328238 5.933684 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334490 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859994 6.084374 33 1 0 0.817718 12.603259 3.506361 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029152 6.767856 10.479560 38 1 0 0.623844 5.735039 11.975153 39 1 0 3.197257 4.970147 8.609482 40 1 0 1.519170 5.987829 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941241 11.084629 4.838258 45 1 0 -0.252084 10.109408 6.148108 46 1 0 -0.484084 6.498931 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365069 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595559 2.843479 0.000000 6 N 5.929243 5.180973 6.188507 3.081973 1.348521 7 N 7.626366 5.322553 5.638303 4.493424 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374080 9 N 9.342941 12.683795 13.138458 9.005815 10.160651 10 C 7.209982 5.840104 6.162417 4.059593 2.080916 11 C 6.591067 4.015298 5.244018 3.806219 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161696 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721514 10.825975 6.070212 7.045347 22 C 6.069393 9.946150 11.621577 6.956289 7.953957 23 C 6.759370 10.210737 11.200749 6.758592 7.995048 24 C 6.292596 9.301529 9.895127 5.600535 7.130616 25 C 4.977808 7.982476 8.958218 4.462506 6.107467 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996726 6.915242 6.805615 4.783538 3.123007 33 H 6.773476 3.408118 5.051763 4.296243 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733923 11.357548 6.574299 7.300211 38 H 6.766169 10.809395 12.671103 7.978621 8.805099 39 H 7.118207 9.740349 9.732089 5.787317 7.455046 40 H 4.921866 7.361163 7.946781 3.611255 5.605563 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147540 2.310566 6.148628 3.359227 2.072242 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648921 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428838 0.000000 9 N 9.174325 11.262362 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949288 0.000000 11 C 2.201495 1.321381 5.661949 11.333845 2.085490 12 C 2.431347 3.599747 3.369473 10.035819 3.469843 13 C 3.294092 4.408521 2.965741 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709294 6.425945 1.304314 8.888202 5.980355 17 C 6.026527 8.034775 2.305407 7.756076 7.342367 18 C 5.239043 7.363635 1.377528 6.858528 6.544701 19 C 8.241502 10.387379 6.482331 1.162447 9.101414 20 C 5.627299 7.864370 2.461130 5.389824 6.850493 21 C 6.544119 8.796186 3.730669 4.829842 7.723917 22 C 7.267409 9.518129 4.875009 3.508292 8.339680 23 C 7.187720 9.398185 5.085758 2.591224 8.166581 24 C 6.361128 8.529409 4.248290 3.509031 7.341372 25 C 5.528359 7.723658 2.867698 4.831147 6.642159 26 C 4.020009 4.364045 4.422004 11.336535 4.649139 27 C 4.392756 4.472597 5.178354 11.502850 4.771714 28 C 5.477244 5.047315 6.527626 12.816208 5.617891 29 C 6.168882 5.503005 7.202513 13.906878 6.291052 30 C 5.910133 5.410790 6.683837 13.779429 6.198052 31 C 4.904448 4.860911 5.358900 12.560479 5.426607 32 H 2.100158 2.150233 6.354104 9.653358 1.081882 33 H 3.230263 2.148814 6.155134 12.277573 3.145609 34 H 3.250705 5.033372 1.907764 8.156679 4.390506 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896287 8.924533 3.349372 7.712744 8.196460 37 H 6.915997 9.122383 4.071967 5.633675 8.120401 38 H 8.100633 10.332408 5.833653 3.490685 9.141708 39 H 6.617846 8.672992 4.888210 3.492413 7.477208 40 H 5.113229 7.202381 2.520610 5.645557 6.203519 41 H 4.183805 4.542655 4.921153 10.694485 4.576744 42 H 7.116263 6.228511 8.275874 14.908420 7.115904 43 H 6.706914 6.081054 7.445289 14.692670 6.967111 44 H 3.259193 3.956111 4.080551 10.965837 4.116205 45 H 2.519576 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957484 2.985754 9.629463 6.661380 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811808 3.912256 4.669381 18 C 6.668400 4.379647 4.264189 3.667534 4.343078 19 C 10.372474 8.959371 8.919461 8.913838 9.256538 20 C 7.384581 5.359475 5.276393 4.929842 5.474043 21 C 8.377935 6.405250 6.523185 6.142307 6.763315 22 C 9.257150 7.483794 7.588845 7.339877 7.878811 23 C 9.254700 7.671061 7.620575 7.537463 7.927699 24 C 8.365523 6.824798 6.588382 6.593490 6.867877 25 C 7.388059 5.626422 5.333154 5.231905 5.558171 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662048 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153952 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623958 6.561568 6.817044 6.309175 7.040493 38 H 10.096974 8.346835 8.551723 8.271205 8.857163 39 H 8.612386 7.280036 6.928658 7.069275 7.210595 40 H 6.834652 5.136201 4.614392 4.607192 4.787162 41 H 4.015252 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732219 4.175424 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740506 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766109 7.943264 7.057150 8.899304 7.152646 33 H 5.721520 7.617183 7.213852 11.286199 8.078245 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406755 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866204 44 H 3.377430 5.133820 5.001933 9.873143 6.122231 45 H 2.553699 3.920517 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913552 6.703413 27 C 8.694168 9.600954 9.353261 8.130396 7.046314 28 C 10.076936 10.983904 10.711873 9.467211 8.407681 29 C 10.839552 11.846169 11.700409 10.510428 9.369557 30 C 10.323206 11.429812 11.446944 10.351631 9.121694 31 C 8.969758 10.100240 10.178811 9.135877 7.874105 32 H 7.935223 8.383764 8.106418 7.335214 6.827120 33 H 9.098225 10.062450 10.118095 9.212588 8.155005 34 H 5.102211 5.996361 5.841029 4.723052 3.529165 35 H 6.800776 8.069989 8.397526 7.540880 6.166313 36 H 2.928336 4.248926 5.272119 5.286895 4.290641 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658449 7.383517 6.400755 42 H 11.916868 12.912447 12.737795 11.527250 10.408358 43 H 11.054532 12.213340 12.313457 11.264020 10.001451 44 H 7.089041 8.246152 8.555590 7.777358 6.541478 45 H 5.419129 6.517996 6.812555 6.091508 4.901712 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930233 8.086158 7.123686 5.812309 48 H 7.826133 8.928375 8.927829 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602815 6.421546 7.185096 7.198466 33 H 3.146067 3.667075 4.075656 4.067794 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843929 12.381466 39 H 8.135203 8.166980 9.449461 10.585170 10.568412 40 H 5.882160 6.108472 7.447407 8.458376 8.302536 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187415 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968835 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748192 8.540543 5.215073 5.204980 37 H 9.141718 8.398296 9.278381 5.632249 6.814790 38 H 11.035853 9.143799 10.905525 7.020989 8.938991 39 H 9.430108 7.381681 9.485170 5.010808 8.078688 40 H 7.114328 6.455602 7.563586 2.741059 5.624205 41 H 3.368866 5.263971 4.229935 3.170420 4.520192 42 H 3.389600 7.965400 4.834781 6.929700 6.060201 43 H 2.135722 7.988056 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246288 7.404452 6.242979 2.640670 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318154 5.417774 42 H 11.087428 12.242477 13.915505 11.560497 9.477029 43 H 9.722762 11.166651 13.133752 11.533043 9.224053 44 H 6.024549 7.103981 9.055544 8.290729 6.096735 45 H 4.825723 5.525512 7.338720 6.660955 4.587031 46 H 5.803485 6.868659 8.445220 6.372333 4.036959 47 H 5.371175 6.958327 8.858516 7.543618 5.157154 48 H 6.700474 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082349 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904768 4.822387 48 H 3.550469 5.129571 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693672226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000034 0.000009 -0.000015 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2280 198. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 0.000000456 0.000000223 2 9 0.000000331 0.000000985 0.000000603 3 9 -0.000000227 0.000000558 0.000000003 4 8 -0.000000034 -0.000000006 -0.000000066 5 7 0.000000491 -0.000000294 0.000000507 6 7 0.000000464 -0.000000359 0.000000356 7 7 0.000001018 -0.000000427 0.000000662 8 7 -0.000000014 -0.000000053 -0.000000188 9 7 -0.000000443 -0.000001959 -0.000001052 10 6 0.000000738 -0.000000506 0.000000245 11 6 0.000000683 -0.000000002 0.000000624 12 6 0.000000435 0.000000220 0.000000328 13 6 0.000000005 0.000000308 0.000000182 14 6 -0.000000093 0.000000516 0.000000075 15 6 -0.000000501 0.000000786 -0.000000119 16 6 -0.000000332 0.000000365 0.000000047 17 6 -0.000000131 0.000000087 -0.000000066 18 6 -0.000000190 -0.000000131 -0.000000157 19 6 -0.000000466 -0.000001570 -0.000000960 20 6 -0.000000187 -0.000000547 -0.000000452 21 6 -0.000000135 -0.000000769 -0.000000307 22 6 -0.000000187 -0.000001129 -0.000000541 23 6 -0.000000259 -0.000001327 -0.000000717 24 6 -0.000000404 -0.000001073 -0.000000641 25 6 -0.000000379 -0.000000667 -0.000000576 26 6 0.000000027 0.000000547 0.000000205 27 6 -0.000000072 0.000000434 0.000000077 28 6 -0.000000135 0.000000717 0.000000083 29 6 0.000000057 0.000000971 0.000000383 30 6 0.000000161 0.000001091 0.000000559 31 6 0.000000092 0.000000912 0.000000404 32 1 0.000000750 -0.000000931 0.000000336 33 1 0.000000716 0.000000287 0.000000675 34 1 -0.000000140 -0.000000105 -0.000000127 35 1 0.000000020 0.000000824 0.000000269 36 1 -0.000000081 0.000000035 -0.000000066 37 1 -0.000000004 -0.000000654 -0.000000212 38 1 -0.000000128 -0.000001268 -0.000000541 39 1 -0.000000535 -0.000001191 -0.000000882 40 1 -0.000000403 -0.000000564 -0.000000551 41 1 -0.000000205 0.000000202 -0.000000076 42 1 0.000000013 0.000001160 0.000000417 43 1 0.000000265 0.000001352 0.000000684 44 1 0.000000507 0.000000398 0.000000609 45 1 0.000000405 -0.000000018 0.000000309 46 1 -0.000000553 0.000000512 -0.000000302 47 1 -0.000000559 0.000000903 -0.000000179 48 1 -0.000000467 0.000000926 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000037 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.05D-11 DEPred=-2.45D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.60991750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.181166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081142 8.426678 4.478197 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121023 10.930787 5.943348 7 7 0 2.693678 12.620084 4.554212 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765182 4.212912 11.971175 10 6 0 3.042580 11.805243 5.581966 11 6 0 1.470625 12.207268 4.271774 12 6 0 -0.110444 10.433805 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378588 15 6 0 -1.365413 7.118364 3.455844 16 6 0 -1.475689 7.893888 5.808074 17 6 0 -2.183919 7.277334 8.050173 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980341 4.693057 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115293 6.360955 10.059321 22 6 0 0.815498 5.787397 10.908882 23 6 0 2.015230 5.282805 10.387686 24 6 0 2.268805 5.360814 9.012041 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298767 9.721226 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999156 11.859974 6.084396 33 1 0 0.817757 12.603234 3.506338 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069897 8.956928 37 1 0 -1.029187 6.767781 10.479553 38 1 0 0.623814 5.734972 11.975143 39 1 0 3.197295 4.970230 8.609491 40 1 0 1.519204 5.987903 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457838 10.824858 -0.975039 43 1 0 -1.571152 11.482240 0.371397 44 1 0 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6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971782 9.161682 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695408 8.721529 10.825984 6.070224 7.045371 22 C 6.069392 9.946162 11.621584 6.956298 7.953974 23 C 6.759371 10.210737 11.200745 6.758589 7.995037 24 C 6.292598 9.301517 9.895111 5.600519 7.130576 25 C 4.977810 7.982464 8.958202 4.462488 6.107427 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621795 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144012 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996722 6.915252 6.805640 4.783535 3.123007 33 H 6.773496 3.408130 5.051727 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733950 11.357568 6.574322 7.300260 38 H 6.766167 10.809413 12.671116 7.978636 8.805132 39 H 7.118210 9.740329 9.732062 5.787290 7.454985 40 H 4.921870 7.361140 7.946753 3.611217 5.605494 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147557 2.310565 6.148625 3.359228 2.072243 45 H 3.493729 3.840093 6.765681 2.719872 2.043209 46 H 4.204658 4.648917 5.471699 2.621515 5.175838 47 H 3.462399 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174302 11.262327 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949253 0.000000 11 C 2.201495 1.321381 5.661941 11.333821 2.085490 12 C 2.431347 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924706 3.169297 10.357390 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026522 8.034779 2.305407 7.756078 7.342363 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241481 10.387348 6.482331 1.162447 9.101382 20 C 5.627286 7.864356 2.461130 5.389824 6.850476 21 C 6.544136 8.796206 3.730673 4.829841 7.723933 22 C 7.267420 9.518141 4.875012 3.508292 8.339688 23 C 7.187701 9.398158 5.085758 2.591224 8.166553 24 C 6.361079 8.529347 4.248287 3.509031 7.341308 25 C 5.528309 7.723599 2.867694 4.831147 6.642099 26 C 4.020023 4.364044 4.422004 11.336531 4.649148 27 C 4.392775 4.472590 5.178353 11.502845 4.771725 28 C 5.477265 5.047313 6.527624 12.816203 5.617907 29 C 6.168901 5.503011 7.202512 13.906873 6.291070 30 C 5.910149 5.410801 6.683837 13.779425 6.198069 31 C 4.904460 4.860920 5.358900 12.560477 5.426619 32 H 2.100158 2.150233 6.354088 9.653315 1.081882 33 H 3.230263 2.148814 6.155128 12.277552 3.145609 34 H 3.250703 5.033354 1.907762 8.156676 4.390495 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896281 8.924539 3.349373 7.712749 8.196457 37 H 6.916040 9.122436 4.071974 5.633673 8.120447 38 H 8.100660 10.332440 5.833657 3.490685 9.141735 39 H 6.617773 8.672899 4.888206 3.492413 7.477115 40 H 5.113149 7.202289 2.520603 5.645557 6.203425 41 H 4.183824 4.542642 4.921151 10.694479 4.576751 42 H 7.116283 6.228518 8.275873 14.908415 7.115924 43 H 6.706929 6.081069 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634118 6.957471 2.985757 9.629469 6.661375 47 H 6.633651 7.914395 3.468601 10.539657 7.738002 48 H 6.077375 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372453 8.959369 8.919459 8.913839 9.256541 20 C 7.384574 5.359478 5.276394 4.929843 5.474044 21 C 8.377960 6.405276 6.523199 6.142312 6.763311 22 C 9.257166 7.483815 7.588856 7.339880 7.878808 23 C 9.254683 7.671061 7.620574 7.537463 7.927702 24 C 8.365474 6.824776 6.588368 6.593487 6.867886 25 C 7.388012 5.626399 5.333138 5.231902 5.558180 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350803 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871101 4.948550 5.668960 37 H 8.624012 6.561614 6.817070 6.309184 7.040486 38 H 10.097009 8.346867 8.551740 8.271210 8.857158 39 H 8.612310 7.279999 6.928634 7.069269 7.210607 40 H 6.834574 5.136155 4.614361 4.607185 4.787178 41 H 4.015232 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766101 7.943254 7.057134 8.899263 7.152624 33 H 5.721522 7.617198 7.213856 11.286181 8.078242 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609860 43 H 6.514817 8.776123 8.661961 13.615658 9.866205 44 H 3.377438 5.133836 5.001944 9.873144 6.122239 45 H 2.553700 3.920525 3.531730 8.119373 4.475504 46 H 2.763881 4.792071 4.182826 8.565718 5.078430 47 H 2.689415 4.480471 4.393011 9.429883 5.578909 48 H 3.434330 5.703753 5.399355 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022837 7.913538 6.703398 27 C 8.694179 9.600963 9.353258 8.130380 7.046298 28 C 10.076947 10.983913 10.711870 9.467196 8.407665 29 C 10.839564 11.846178 11.700406 10.510414 9.369542 30 C 10.323219 11.429822 11.446943 10.351617 9.121680 31 C 8.969772 10.100251 10.178810 9.135864 7.874092 32 H 7.935234 8.383767 8.106382 7.335142 6.827053 33 H 9.098253 10.062470 10.118082 9.212543 8.154963 34 H 5.102221 5.996369 5.841027 4.723037 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245273 9.037406 8.658444 7.383500 6.400737 42 H 11.916879 12.912456 12.737792 11.527235 10.408344 43 H 11.054545 12.213351 12.313456 11.264008 10.001438 44 H 7.089071 8.246176 8.555593 7.777342 6.541460 45 H 5.419158 6.518019 6.812558 6.091490 4.901691 46 H 6.433538 7.420459 7.299724 6.144573 4.914771 47 H 6.773998 7.930224 8.086161 7.123700 5.812324 48 H 7.826131 8.928375 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421568 7.185120 7.198486 33 H 3.146049 3.667044 4.075625 4.067773 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335683 9.140627 10.510389 11.159360 10.518567 38 H 10.050189 10.625924 12.011072 12.843945 12.381483 39 H 8.135179 8.166953 9.449435 10.585145 10.568389 40 H 5.882131 6.108441 7.447378 8.458349 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021866 4.968817 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850474 8.748183 8.540563 5.215073 5.204980 37 H 9.141744 8.398337 9.278439 5.632269 6.814800 38 H 11.035871 9.143823 10.905563 7.021002 8.938997 39 H 9.430086 7.381576 9.485100 5.010784 8.078681 40 H 7.114302 6.455502 7.563514 2.741021 5.624198 41 H 3.368866 5.263985 4.229900 3.170420 4.520191 42 H 3.389600 7.965427 4.834760 6.929700 6.060202 43 H 2.135722 7.988076 4.097727 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242960 2.640673 3.062152 47 H 4.424729 8.586368 6.822056 3.872560 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708087 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084133 7.318125 5.417741 42 H 11.087429 12.242500 13.915520 11.560472 9.477003 43 H 9.722766 11.166677 13.133769 11.533020 9.224030 44 H 6.024566 7.104031 9.055579 8.290697 6.096697 45 H 4.825732 5.525562 7.338755 6.660922 4.586987 46 H 5.803481 6.868652 8.445215 6.372350 4.036981 47 H 5.371166 6.958307 8.858501 7.543640 5.157182 48 H 6.700470 8.105881 9.917541 8.081716 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696601379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000023 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2017 74. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 0.000000525 0.000000087 2 9 0.000000282 0.000001002 0.000000591 3 9 -0.000000234 0.000000570 -0.000000004 4 8 -0.000000145 0.000000043 -0.000000078 5 7 0.000000680 0.000000086 0.000000380 6 7 0.000000597 -0.000000584 0.000000265 7 7 0.000000654 -0.000000260 0.000000472 8 7 -0.000000276 0.000000009 -0.000000085 9 7 -0.000000440 -0.000001947 -0.000001043 10 6 0.000000708 -0.000000730 0.000000547 11 6 0.000000674 -0.000000070 0.000000558 12 6 0.000000373 0.000000135 0.000000424 13 6 0.000000084 0.000000327 0.000000129 14 6 -0.000000136 0.000000593 0.000000098 15 6 -0.000000431 0.000000706 -0.000000141 16 6 0.000000021 0.000000310 0.000000014 17 6 -0.000000010 0.000000061 -0.000000032 18 6 -0.000000106 -0.000000191 -0.000000219 19 6 -0.000000368 -0.000001681 -0.000000884 20 6 -0.000000234 -0.000000538 -0.000000327 21 6 -0.000000101 -0.000000737 -0.000000399 22 6 -0.000000177 -0.000001090 -0.000000541 23 6 -0.000000392 -0.000001233 -0.000000741 24 6 -0.000000440 -0.000001079 -0.000000782 25 6 -0.000000344 -0.000000757 -0.000000523 26 6 0.000000050 0.000000567 0.000000239 27 6 -0.000000119 0.000000473 0.000000086 28 6 -0.000000073 0.000000640 0.000000193 29 6 0.000000001 0.000001013 0.000000349 30 6 0.000000150 0.000001113 0.000000495 31 6 0.000000216 0.000000864 0.000000478 32 1 0.000000819 -0.000000899 0.000000354 33 1 0.000000778 0.000000229 0.000000762 34 1 -0.000000122 -0.000000094 -0.000000155 35 1 -0.000000016 0.000000780 0.000000281 36 1 -0.000000043 0.000000016 -0.000000007 37 1 -0.000000006 -0.000000605 -0.000000223 38 1 -0.000000105 -0.000001255 -0.000000536 39 1 -0.000000545 -0.000001216 -0.000000863 40 1 -0.000000445 -0.000000566 -0.000000558 41 1 -0.000000195 0.000000210 -0.000000109 42 1 0.000000017 0.000001158 0.000000409 43 1 0.000000257 0.000001353 0.000000690 44 1 0.000000516 0.000000382 0.000000545 45 1 0.000000393 0.000000015 0.000000348 46 1 -0.000000597 0.000000516 -0.000000317 47 1 -0.000000585 0.000000899 -0.000000171 48 1 -0.000000471 0.000000936 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000570 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 0.000000034 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.91D-11 DEPred=-1.18D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.21775489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.019637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694764 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362135 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693652 12.620110 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212897 11.971177 10 6 0 3.042571 11.805259 5.581956 11 6 0 1.470600 12.207286 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980334 4.693045 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360991 10.059325 22 6 0 0.815513 5.787430 10.908887 23 6 0 2.015226 5.282797 10.387687 24 6 0 2.268785 5.360768 9.012036 25 6 0 1.328239 5.933687 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859993 6.084377 33 1 0 0.817721 12.603257 3.506359 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029154 6.767852 10.479560 38 1 0 0.623842 5.735035 11.975152 39 1 0 3.197259 4.970152 8.609483 40 1 0 1.519172 5.987833 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259483 6.516002 3.635500 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180974 6.188510 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005814 10.160650 10 C 7.209982 5.840105 6.162419 4.059592 2.080916 11 C 6.591067 4.015299 5.244017 3.806217 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971785 9.161694 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825976 6.070213 7.045348 22 C 6.069393 9.946151 11.621577 6.956289 7.953958 23 C 6.759370 10.210736 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130613 25 C 4.977808 7.982475 8.958217 4.462505 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996725 6.915243 6.805617 4.783537 3.123007 33 H 6.773477 3.408119 5.051760 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733924 11.357549 6.574300 7.300213 38 H 6.766169 10.809396 12.671103 7.978622 8.805101 39 H 7.118208 9.740348 9.732087 5.787315 7.455042 40 H 4.921866 7.361162 7.946779 3.611253 5.605559 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939622 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174322 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949284 0.000000 11 C 2.201495 1.321381 5.661948 11.333842 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169295 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241500 10.387376 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544119 8.796186 3.730669 4.829841 7.723917 22 C 7.267409 9.518129 4.875009 3.508292 8.339679 23 C 7.187718 9.398182 5.085758 2.591224 8.166578 24 C 6.361125 8.529404 4.248289 3.509031 7.341366 25 C 5.528355 7.723653 2.867697 4.831147 6.642155 26 C 4.020011 4.364045 4.422004 11.336534 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047315 6.527625 12.816208 5.617893 29 C 6.168884 5.503006 7.202513 13.906877 6.291054 30 C 5.910135 5.410791 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653354 1.081882 33 H 3.230263 2.148814 6.155133 12.277571 3.145609 34 H 3.250705 5.033370 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896285 8.924532 3.349372 7.712745 8.196459 37 H 6.915998 9.122385 4.071967 5.633674 8.120403 38 H 8.100633 10.332409 5.833653 3.490685 9.141708 39 H 6.617841 8.672985 4.888210 3.492413 7.477201 40 H 5.113224 7.202375 2.520609 5.645557 6.203512 41 H 4.183807 4.542654 4.921153 10.694484 4.576745 42 H 7.116265 6.228512 8.275874 14.908419 7.115906 43 H 6.706916 6.081056 7.445289 14.692669 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932107 4.175957 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913838 9.256538 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377936 6.405252 6.523186 6.142308 6.763314 22 C 9.257150 7.483795 7.588845 7.339877 7.878810 23 C 9.254698 7.671061 7.620575 7.537462 7.927699 24 C 8.365519 6.824796 6.588381 6.593490 6.867877 25 C 7.388056 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740514 5.871098 4.948550 5.668965 37 H 8.623961 6.561571 6.817045 6.309176 7.040492 38 H 10.096976 8.346837 8.551724 8.271205 8.857163 39 H 8.612380 7.280034 6.928656 7.069275 7.210596 40 H 6.834647 5.136198 4.614390 4.607192 4.787163 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057148 8.899299 7.152644 33 H 5.721520 7.617184 7.213852 11.286197 8.078244 34 H 2.424906 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866203 44 H 3.377431 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913551 6.703412 27 C 8.694169 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467210 8.407680 29 C 10.839553 11.846169 11.700409 10.510427 9.369556 30 C 10.323207 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135876 7.874104 32 H 7.935222 8.383762 8.106414 7.335208 6.827115 33 H 9.098227 10.062451 10.118094 9.212584 8.155002 34 H 5.102211 5.996362 5.841029 4.723051 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400753 42 H 11.916869 12.912448 12.737795 11.527249 10.408357 43 H 11.054532 12.213340 12.313456 11.264019 10.001450 44 H 7.089043 8.246154 8.555590 7.777357 6.541477 45 H 5.419131 6.517997 6.812555 6.091507 4.901711 46 H 6.433541 7.420461 7.299719 6.144562 4.914760 47 H 6.774008 7.930232 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185098 7.198468 33 H 3.146066 3.667072 4.075654 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011058 12.843930 12.381467 39 H 8.135202 8.166978 9.449460 10.585169 10.568411 40 H 5.882158 6.108470 7.447405 8.458374 8.302534 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850471 8.748190 8.540545 5.215073 5.204980 37 H 9.141720 8.398297 9.278385 5.632250 6.814790 38 H 11.035854 9.143799 10.905526 7.020989 8.938991 39 H 9.430107 7.381673 9.485165 5.010806 8.078687 40 H 7.114327 6.455595 7.563581 2.741056 5.624205 41 H 3.368866 5.263972 4.229932 3.170420 4.520192 42 H 3.389600 7.965403 4.834779 6.929700 6.060201 43 H 2.135722 7.988058 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318152 5.417772 42 H 11.087428 12.242478 13.915505 11.560495 9.477028 43 H 9.722762 11.166653 13.133752 11.533041 9.224052 44 H 6.024550 7.103984 9.055546 8.290727 6.096733 45 H 4.825723 5.525515 7.338722 6.660953 4.587028 46 H 5.803485 6.868659 8.445219 6.372334 4.036960 47 H 5.371174 6.958326 8.858515 7.543619 5.157156 48 H 6.700474 8.105884 9.917544 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694160162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3466. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3504 3363. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2281 256. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 0.000000466 0.000000205 2 9 0.000000321 0.000000993 0.000000600 3 9 -0.000000228 0.000000559 0.000000001 4 8 -0.000000062 0.000000003 -0.000000062 5 7 0.000000515 -0.000000281 0.000000539 6 7 0.000000449 -0.000000331 0.000000274 7 7 0.000001027 -0.000000353 0.000000604 8 7 -0.000000105 -0.000000037 -0.000000151 9 7 -0.000000509 -0.000001914 -0.000001112 10 6 0.000000718 -0.000000588 0.000000341 11 6 0.000000673 -0.000000073 0.000000647 12 6 0.000000453 0.000000211 0.000000354 13 6 0.000000026 0.000000332 0.000000176 14 6 -0.000000109 0.000000534 0.000000073 15 6 -0.000000480 0.000000772 -0.000000122 16 6 -0.000000210 0.000000336 0.000000057 17 6 -0.000000094 0.000000067 -0.000000033 18 6 -0.000000162 -0.000000127 -0.000000218 19 6 -0.000000149 -0.000001775 -0.000000677 20 6 -0.000000202 -0.000000552 -0.000000411 21 6 -0.000000146 -0.000000753 -0.000000386 22 6 -0.000000366 -0.000001052 -0.000000484 23 6 -0.000000372 -0.000001254 -0.000000797 24 6 -0.000000385 -0.000001048 -0.000000865 25 6 -0.000000432 -0.000000648 -0.000000577 26 6 0.000000031 0.000000543 0.000000217 27 6 -0.000000083 0.000000440 0.000000078 28 6 -0.000000123 0.000000701 0.000000100 29 6 0.000000045 0.000000980 0.000000374 30 6 0.000000155 0.000001096 0.000000549 31 6 0.000000115 0.000000905 0.000000413 32 1 0.000000753 -0.000000913 0.000000325 33 1 0.000000720 0.000000287 0.000000663 34 1 -0.000000131 -0.000000106 -0.000000134 35 1 0.000000011 0.000000815 0.000000271 36 1 -0.000000071 0.000000033 -0.000000066 37 1 0.000000003 -0.000000670 -0.000000215 38 1 -0.000000116 -0.000001296 -0.000000507 39 1 -0.000000491 -0.000001195 -0.000000863 40 1 -0.000000398 -0.000000550 -0.000000534 41 1 -0.000000199 0.000000201 -0.000000082 42 1 0.000000014 0.000001158 0.000000417 43 1 0.000000265 0.000001352 0.000000685 44 1 0.000000502 0.000000398 0.000000596 45 1 0.000000398 -0.000000011 0.000000307 46 1 -0.000000564 0.000000514 -0.000000305 47 1 -0.000000568 0.000000900 -0.000000176 48 1 -0.000000469 0.000000928 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000570 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 0.000000050 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 3.59D-11 DEPred=-1.02D-11 R=-3.52D+00 Trust test=-3.52D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.21635402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 -0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00001 -0.00001 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00001 0.00001 -3.10827 D13 0.04396 0.00000 0.00000 0.00001 0.00001 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57521 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53883 D18 -0.60675 -0.00000 0.00000 -0.00003 -0.00003 -0.60678 D19 -2.64700 -0.00000 0.00000 -0.00003 -0.00003 -2.64703 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 0.00000 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0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.450446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976217 6.694767 2 9 0 -1.996083 10.814600 2.800342 3 9 0 2.385667 9.362116 -0.037221 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112120 11.203151 5.091037 6 7 0 2.121022 10.930787 5.943354 7 7 0 2.693692 12.620071 4.554209 8 7 0 -0.489480 7.380940 6.490353 9 7 0 3.765186 4.212917 11.971176 10 6 0 3.042584 11.805236 5.581971 11 6 0 1.470637 12.207259 4.271768 12 6 0 -0.110443 10.433808 5.115694 13 6 0 -0.055381 9.193670 4.183585 14 6 0 -1.352723 8.342382 4.378590 15 6 0 -1.365418 7.118367 3.455846 16 6 0 -1.475690 7.893892 5.808075 17 6 0 -2.183920 7.277332 8.050173 18 6 0 -0.864561 7.032010 7.769082 19 6 0 2.980344 4.693061 11.260706 20 6 0 0.123023 6.437692 8.679483 21 6 0 -0.115304 6.360934 10.059318 22 6 0 0.815488 5.787377 10.908879 23 6 0 2.015232 5.282808 10.387686 24 6 0 2.268817 5.360839 9.012044 25 6 0 1.328267 5.933752 8.171158 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298762 9.721222 0.664966 29 6 0 0.334480 10.506829 0.054043 30 6 0 -0.784010 10.869552 0.796803 31 6 0 -0.896216 10.438669 2.108269 32 1 0 3.999159 11.859967 6.084404 33 1 0 0.817775 12.603222 3.506326 34 1 0 0.899801 7.981510 5.328989 35 1 0 -2.211593 8.976519 4.141976 36 1 0 -2.733931 7.069895 8.956928 37 1 0 -1.029207 6.767741 10.479549 38 1 0 0.623796 5.734935 11.975138 39 1 0 3.197315 4.970273 8.609496 40 1 0 1.519222 5.987943 7.105249 41 1 0 1.957968 8.676784 2.422368 42 1 0 0.457833 10.824853 -0.975042 43 1 0 -1.571153 11.482241 0.371396 44 1 0 -0.941230 11.084645 4.838251 45 1 0 -0.252088 10.109419 6.148104 46 1 0 -0.484100 6.498940 3.637845 47 1 0 -2.259497 6.516014 3.635509 48 1 0 -1.365090 7.426626 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880617 5.595566 2.843471 0.000000 6 N 5.929240 5.180982 6.188541 3.081980 1.348521 7 N 7.626379 5.322571 5.638296 4.493399 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374072 9 N 9.342943 12.683793 13.138451 9.005810 10.160631 10 C 7.209984 5.840119 6.162442 4.059585 2.080916 11 C 6.591086 4.015314 5.243997 3.806193 1.344607 12 C 4.083925 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973996 5.918819 18 C 2.540692 6.346392 8.771074 4.069494 5.336442 19 C 8.183349 11.567878 12.239153 7.971782 9.161678 20 C 3.979761 7.629693 9.468513 4.746036 6.046887 21 C 4.695407 8.721537 10.825990 6.070231 7.045385 22 C 6.069392 9.946169 11.621589 6.956304 7.953985 23 C 6.759371 10.210737 11.200744 6.758589 7.995034 24 C 6.292599 9.301512 9.895103 5.600511 7.130558 25 C 4.977811 7.982458 8.958194 4.462479 6.107407 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032856 4.671302 29 C 7.834920 3.615025 2.350759 4.945469 5.144016 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601529 1.352774 4.066060 3.684373 3.676242 32 H 7.996722 6.915257 6.805653 4.783534 3.123007 33 H 6.773505 3.408135 5.051711 4.296209 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243671 10.599965 6.037770 6.842589 37 H 4.419283 8.733964 11.357579 6.574334 7.300288 38 H 6.766166 10.809424 12.671125 7.978646 8.805152 39 H 7.118211 9.740318 9.732049 5.787277 7.454955 40 H 4.921872 7.361128 7.946738 3.611198 5.605459 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112980 43 H 7.363316 2.554622 4.507585 5.765148 5.436255 44 H 4.147565 2.310565 6.148624 3.359227 2.072244 45 H 3.493733 3.840092 6.765682 2.719872 2.043209 46 H 4.204656 4.648916 5.471695 2.621516 5.175836 47 H 3.462395 4.386881 6.570144 3.939623 5.954463 48 H 4.608770 3.468553 4.877587 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428820 0.000000 9 N 9.174295 11.262315 7.627448 0.000000 10 C 1.320809 1.357195 5.733676 9.949241 0.000000 11 C 2.201494 1.321381 5.661937 11.333813 2.085490 12 C 2.431346 3.599747 3.369475 10.035816 3.469843 13 C 3.294100 4.408512 2.965740 10.002560 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169298 10.357392 6.776255 16 C 4.709286 6.425939 1.304314 8.888203 5.980346 17 C 6.026521 8.034782 2.305407 7.756079 7.342363 18 C 5.239032 7.363626 1.377528 6.858530 6.544687 19 C 8.241474 10.387337 6.482332 1.162447 9.101370 20 C 5.627282 7.864352 2.461130 5.389825 6.850470 21 C 6.544148 8.796220 3.730674 4.829842 7.723945 22 C 7.267429 9.518151 4.875013 3.508292 8.339697 23 C 7.187695 9.398149 5.085759 2.591224 8.166543 24 C 6.361056 8.529318 4.248286 3.509032 7.341279 25 C 5.528285 7.723572 2.867692 4.831147 6.642070 26 C 4.020029 4.364044 4.422004 11.336532 4.649152 27 C 4.392783 4.472588 5.178352 11.502845 4.771731 28 C 5.477275 5.047313 6.527624 12.816203 5.617915 29 C 6.168911 5.503014 7.202512 13.906873 6.291079 30 C 5.910156 5.410805 6.683837 13.779425 6.198077 31 C 4.904466 4.860923 5.358900 12.560477 5.426625 32 H 2.100158 2.150233 6.354081 9.653299 1.081882 33 H 3.230262 2.148814 6.155126 12.277546 3.145609 34 H 3.250702 5.033346 1.907762 8.156676 4.390490 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896281 8.924543 3.349373 7.712751 8.196458 37 H 6.916066 9.122467 4.071977 5.633673 8.120475 38 H 8.100679 10.332462 5.833659 3.490685 9.141755 39 H 6.617738 8.672854 4.888204 3.492414 7.477070 40 H 5.113108 7.202243 2.520599 5.645557 6.203378 41 H 4.183833 4.542636 4.921150 10.694478 4.576756 42 H 7.116293 6.228522 8.275873 14.908415 7.115933 43 H 6.706935 6.081076 7.445289 14.692667 6.967137 44 H 3.259189 3.956118 4.080558 10.965839 4.116206 45 H 2.519567 4.185868 2.760089 9.209527 3.748489 46 H 5.634119 6.957465 2.985759 9.629472 6.661374 47 H 6.633651 7.914392 3.468602 10.539659 7.738001 48 H 6.077379 6.932101 4.175960 11.318654 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206685 4.782658 4.811812 3.912256 4.669375 18 C 6.668399 4.379656 4.264192 3.667535 4.343077 19 C 10.372446 8.959370 8.919459 8.913840 9.256544 20 C 7.384572 5.359481 5.276395 4.929843 5.474044 21 C 8.377975 6.405290 6.523207 6.142314 6.763308 22 C 9.257178 7.483826 7.588862 7.339882 7.878807 23 C 9.254677 7.671062 7.620575 7.537464 7.927704 24 C 8.365451 6.824766 6.588362 6.593485 6.867890 25 C 7.387989 5.626388 5.333131 5.231900 5.558185 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722109 3.582389 2.532631 3.619745 3.661444 28 C 4.383942 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081693 4.350804 5.121834 5.093484 30 C 4.352961 4.392765 3.848346 4.420318 4.634644 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393236 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125369 5.740529 5.871103 4.948549 5.668957 37 H 8.624043 6.561639 6.817084 6.309189 7.040482 38 H 10.097031 8.346885 8.551750 8.271213 8.857155 39 H 8.612274 7.279981 6.928622 7.069267 7.210614 40 H 6.834534 5.136131 4.614345 4.607182 4.787186 41 H 4.015224 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129675 5.434664 6.172693 6.057644 43 H 4.999105 5.073584 4.697649 5.095491 5.347855 44 H 2.719976 1.091225 2.188402 2.810805 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066939 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227379 0.000000 21 C 4.719500 3.025826 2.501382 3.715934 1.402369 22 C 5.975375 4.403251 3.772268 2.451104 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942166 3.762422 2.451261 2.423766 25 C 4.157942 3.762353 2.485222 3.716717 1.401771 26 C 3.860734 6.240694 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214327 7.959013 12.720560 9.088494 31 C 4.527720 6.852625 6.606900 11.480716 7.760639 32 H 6.766098 7.943252 7.057129 8.899248 7.152616 33 H 5.721523 7.617206 7.213858 11.286176 8.078242 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603761 2.939191 37 H 4.825995 2.737684 2.728292 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407270 40 H 3.779524 4.033444 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916733 10.609860 43 H 6.514817 8.776125 8.661962 13.615659 9.866205 44 H 3.377442 5.133844 5.001950 9.873146 6.122244 45 H 2.553700 3.920531 3.531734 8.119375 4.475507 46 H 2.763882 4.792069 4.182825 8.565721 5.078431 47 H 2.689414 4.480467 4.393009 9.429885 5.578908 48 H 3.434330 5.703750 5.399355 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414856 2.789174 2.410114 1.385624 0.000000 26 C 8.030453 9.070790 9.022838 7.913532 6.703390 27 C 8.694185 9.600968 9.353258 8.130373 7.046290 28 C 10.076953 10.983918 10.711869 9.467189 8.407658 29 C 10.839570 11.846183 11.700406 10.510407 9.369535 30 C 10.323226 11.429828 11.446943 10.351611 9.121674 31 C 8.969779 10.100257 10.178811 9.135858 7.874085 32 H 7.935244 8.383774 8.106369 7.335109 6.827021 33 H 9.098270 10.062482 10.118077 9.212523 8.154942 34 H 5.102227 5.996375 5.841027 4.723031 3.529138 35 H 6.800784 8.069995 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142666 1.084233 41 H 8.245279 9.037411 8.658444 7.383492 6.400729 42 H 11.916886 12.912462 12.737792 11.527229 10.408337 43 H 11.054552 12.213357 12.313456 11.264002 10.001432 44 H 7.089087 8.246189 8.555596 7.777333 6.541451 45 H 5.419175 6.518033 6.812560 6.091481 4.901680 46 H 6.433535 7.420458 7.299726 6.144578 4.914777 47 H 6.773991 7.930219 8.086162 7.123706 5.812331 48 H 7.826130 8.928374 8.927835 7.816203 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619014 5.602841 6.421580 7.185131 7.198496 33 H 3.146040 3.667030 4.075611 4.067763 3.593444 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335697 9.140639 10.510401 11.159372 10.518580 38 H 10.050199 10.625934 12.011081 12.843955 12.381494 39 H 8.135167 8.166941 9.449422 10.585133 10.568378 40 H 5.882116 6.108426 7.447363 8.458336 8.302498 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984972 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651556 4.732833 5.438463 5.221466 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464861 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021862 4.968808 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850476 8.748181 8.540573 5.215074 5.204980 37 H 9.141758 8.398364 9.278471 5.632280 6.814805 38 H 11.035881 9.143841 10.905585 7.021010 8.939001 39 H 9.430074 7.381526 9.485066 5.010773 8.078677 40 H 7.114289 6.455452 7.563477 2.741002 5.624193 41 H 3.368866 5.263993 4.229884 3.170420 4.520191 42 H 3.389600 7.965440 4.834751 6.929700 6.060202 43 H 2.135722 7.988086 4.097727 6.552744 4.572317 44 H 2.805729 5.153782 2.678470 3.641383 2.557893 45 H 4.104092 4.597996 3.787169 2.554564 3.024512 46 H 4.246281 7.404449 6.242951 2.640674 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512546 48 H 3.062968 7.870797 5.724466 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305592 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802603 10.084141 7.318112 5.417724 42 H 11.087429 12.242512 13.915530 11.560460 9.476990 43 H 9.722768 11.166690 13.133780 11.533009 9.224018 44 H 6.024574 7.104058 9.055599 8.290681 6.096678 45 H 4.825738 5.525590 7.338775 6.660905 4.586963 46 H 5.803479 6.868647 8.445211 6.372358 4.036992 47 H 5.371161 6.958295 8.858492 7.543651 5.157197 48 H 6.700467 8.105878 9.917539 8.081721 5.697201 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490570 6.393706 6.056786 4.762209 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822384 48 H 3.550468 5.129565 4.542698 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696957710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000035 -0.000009 0.000015 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 0.000000524 0.000000069 2 9 0.000000258 0.000001011 0.000000598 3 9 -0.000000240 0.000000576 -0.000000002 4 8 -0.000000143 0.000000030 -0.000000096 5 7 0.000000561 0.000000114 0.000000295 6 7 0.000000737 -0.000000654 0.000000339 7 7 0.000000571 -0.000000343 0.000000552 8 7 -0.000000313 0.000000041 -0.000000147 9 7 -0.000000425 -0.000001948 -0.000001029 10 6 0.000000738 -0.000000639 0.000000487 11 6 0.000000807 0.000000029 0.000000536 12 6 0.000000294 0.000000076 0.000000440 13 6 0.000000082 0.000000310 0.000000119 14 6 -0.000000148 0.000000634 0.000000123 15 6 -0.000000414 0.000000691 -0.000000138 16 6 0.000000115 0.000000300 -0.000000043 17 6 -0.000000053 0.000000067 -0.000000023 18 6 -0.000000123 -0.000000211 -0.000000153 19 6 -0.000000509 -0.000001613 -0.000001014 20 6 -0.000000223 -0.000000553 -0.000000272 21 6 -0.000000096 -0.000000737 -0.000000411 22 6 -0.000000041 -0.000001148 -0.000000579 23 6 -0.000000389 -0.000001232 -0.000000707 24 6 -0.000000449 -0.000001098 -0.000000669 25 6 -0.000000316 -0.000000782 -0.000000502 26 6 0.000000047 0.000000587 0.000000250 27 6 -0.000000115 0.000000481 0.000000069 28 6 -0.000000070 0.000000628 0.000000224 29 6 -0.000000007 0.000001021 0.000000351 30 6 0.000000168 0.000001112 0.000000459 31 6 0.000000241 0.000000851 0.000000496 32 1 0.000000783 -0.000000909 0.000000340 33 1 0.000000759 0.000000210 0.000000769 34 1 -0.000000116 -0.000000090 -0.000000155 35 1 -0.000000023 0.000000772 0.000000283 36 1 -0.000000017 0.000000015 -0.000000001 37 1 -0.000000005 -0.000000580 -0.000000222 38 1 -0.000000098 -0.000001239 -0.000000547 39 1 -0.000000564 -0.000001222 -0.000000860 40 1 -0.000000460 -0.000000568 -0.000000581 41 1 -0.000000186 0.000000210 -0.000000114 42 1 0.000000018 0.000001156 0.000000413 43 1 0.000000253 0.000001353 0.000000696 44 1 0.000000518 0.000000391 0.000000517 45 1 0.000000392 0.000000020 0.000000383 46 1 -0.000000603 0.000000513 -0.000000320 47 1 -0.000000590 0.000000903 -0.000000168 48 1 -0.000000471 0.000000943 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000053 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.18D-11 DEPred=-2.45D-11 R= 8.91D-01 Trust test= 8.91D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.14160287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Quartic linear search produced a step of -0.25467. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 -0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 -0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 -0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 -0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 -0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 -0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 -0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25713 -0.00000 -0.00000 0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 -0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 -0.00000 0.00000 1.91256 A20 1.89544 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.081560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976229 6.694770 2 9 0 -1.996085 10.814594 2.800340 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081143 8.426680 4.478196 5 7 0 1.112115 11.203154 5.091037 6 7 0 2.121020 10.930792 5.943351 7 7 0 2.693678 12.620083 4.554211 8 7 0 -0.489478 7.380935 6.490352 9 7 0 3.765179 4.212902 11.971173 10 6 0 3.042577 11.805246 5.581969 11 6 0 1.470626 12.207266 4.271771 12 6 0 -0.110445 10.433806 5.115694 13 6 0 -0.055380 9.193669 4.183584 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365412 7.118362 3.455846 16 6 0 -1.475687 7.893890 5.808075 17 6 0 -2.183915 7.277345 8.050177 18 6 0 -0.864558 7.032013 7.769083 19 6 0 2.980339 4.693049 11.260705 20 6 0 0.123025 6.437692 8.679483 21 6 0 -0.115296 6.360947 10.059321 22 6 0 0.815494 5.787387 10.908881 23 6 0 2.015229 5.282800 10.387685 24 6 0 2.268808 5.360818 9.012041 25 6 0 1.328260 5.933736 8.171156 26 6 0 0.068226 9.646934 2.734245 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721226 0.664967 29 6 0 0.334482 10.506830 0.054043 30 6 0 -0.784009 10.869550 0.796802 31 6 0 -0.896215 10.438666 2.108267 32 1 0 3.999152 11.859980 6.084402 33 1 0 0.817761 12.603229 3.506331 34 1 0 0.899804 7.981509 5.328987 35 1 0 -2.211591 8.976513 4.141973 36 1 0 -2.733923 7.069915 8.956935 37 1 0 -1.029193 6.767768 10.479553 38 1 0 0.623807 5.734955 11.975141 39 1 0 3.197299 4.970238 8.609491 40 1 0 1.519210 5.987917 7.105245 41 1 0 1.957973 8.676789 2.422369 42 1 0 0.457836 10.824855 -0.975042 43 1 0 -1.571154 11.482236 0.371394 44 1 0 -0.941235 11.084641 4.838250 45 1 0 -0.252090 10.109417 6.148103 46 1 0 -0.484093 6.498937 3.637846 47 1 0 -2.259491 6.516007 3.635509 48 1 0 -1.365083 7.426620 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440877 3.880616 5.595565 2.843473 0.000000 6 N 5.929230 5.180981 6.188535 3.081979 1.348521 7 N 7.626366 5.322568 5.638297 4.493404 2.190254 8 N 2.553722 5.260805 7.402755 2.758479 4.374076 9 N 9.342943 12.683796 13.138455 9.005814 10.160643 10 C 7.209973 5.840117 6.162438 4.059587 2.080916 11 C 6.591072 4.015312 5.244000 3.806198 1.344607 12 C 4.083912 3.010233 5.825085 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712598 3.806516 5.595230 2.956777 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261700 17 C 1.713113 6.333104 9.520158 4.973995 5.918809 18 C 2.540692 6.346391 8.771075 4.069494 5.336439 19 C 8.183348 11.567881 12.239156 7.971785 9.161688 20 C 3.979761 7.629693 9.468514 4.746038 6.046890 21 C 4.695407 8.721533 10.825988 6.070228 7.045378 22 C 6.069392 9.946167 11.621588 6.956303 7.953982 23 C 6.759371 10.210739 11.200747 6.758591 7.995042 24 C 6.292599 9.301517 9.895110 5.600519 7.130576 25 C 4.977811 7.982462 8.958201 4.462486 6.107423 26 C 5.260604 2.372589 3.623905 2.357199 3.010978 27 C 6.418347 3.621795 2.346560 2.647766 3.654951 28 C 7.588036 4.075698 1.342902 4.032856 4.671300 29 C 7.834918 3.615025 2.350759 4.945468 5.144014 30 C 6.921815 2.342287 3.607605 4.795735 4.706063 31 C 5.601524 1.352775 4.066060 3.684372 3.676241 32 H 7.996712 6.915255 6.805647 4.783536 3.123007 33 H 6.773490 3.408133 5.051719 4.296214 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237390 35 H 2.843253 2.285818 6.224884 3.355214 4.111651 36 H 2.447841 7.243665 10.599966 6.037768 6.842576 37 H 4.419284 8.733956 11.357573 6.574328 7.300271 38 H 6.766167 10.809420 12.671121 7.978642 8.805143 39 H 7.118211 9.740327 9.732059 5.787288 7.454982 40 H 4.921871 7.361136 7.946749 3.611212 5.605485 41 H 6.555466 4.510836 2.588857 2.248957 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112978 43 H 7.363312 2.554622 4.507585 5.765148 5.436253 44 H 4.147550 2.310565 6.148624 3.359227 2.072243 45 H 3.493719 3.840093 6.765681 2.719872 2.043209 46 H 4.204663 4.648917 5.471699 2.621516 5.175838 47 H 3.462405 4.386882 6.570148 3.939623 5.954463 48 H 4.608775 3.468554 4.877591 3.357382 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428826 0.000000 9 N 9.174310 11.262333 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949260 0.000000 11 C 2.201495 1.321381 5.661942 11.333827 2.085491 12 C 2.431347 3.599747 3.369477 10.035822 3.469843 13 C 3.294099 4.408514 2.965742 10.002563 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733891 6.924706 3.169295 10.357387 6.776256 16 C 4.709286 6.425938 1.304314 8.888203 5.980346 17 C 6.026512 8.034771 2.305407 7.756078 7.342353 18 C 5.239031 7.363625 1.377528 6.858529 6.544687 19 C 8.241487 10.387353 6.482332 1.162447 9.101388 20 C 5.627286 7.864356 2.461130 5.389825 6.850475 21 C 6.544143 8.796213 3.730674 4.829842 7.723939 22 C 7.267428 9.518149 4.875013 3.508292 8.339696 23 C 7.187706 9.398162 5.085758 2.591224 8.166557 24 C 6.361078 8.529344 4.248286 3.509031 7.341306 25 C 5.528305 7.723594 2.867692 4.831147 6.642093 26 C 4.020026 4.364045 4.422005 11.336535 4.649151 27 C 4.392779 4.472590 5.178354 11.502848 4.771729 28 C 5.477270 5.047314 6.527625 12.816206 5.617912 29 C 6.168906 5.503013 7.202513 13.906876 6.291075 30 C 5.910152 5.410803 6.683838 13.779429 6.198073 31 C 4.904463 4.860922 5.358901 12.560480 5.426623 32 H 2.100158 2.150233 6.354089 9.653322 1.081882 33 H 3.230263 2.148814 6.155129 12.277558 3.145609 34 H 3.250704 5.033352 1.907764 8.156679 4.390495 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896269 8.924528 3.349373 7.712749 8.196445 37 H 6.916049 9.122447 4.071976 5.633673 8.120457 38 H 8.100671 10.332453 5.833659 3.490685 9.141747 39 H 6.617770 8.672893 4.888204 3.492414 7.477109 40 H 5.113139 7.202277 2.520599 5.645557 6.203414 41 H 4.183828 4.542640 4.921152 10.694482 4.576755 42 H 7.116288 6.228520 8.275874 14.908418 7.115929 43 H 6.706932 6.081073 7.445290 14.692670 6.967133 44 H 3.259190 3.956116 4.080559 10.965844 4.116205 45 H 2.519569 4.185868 2.760091 9.209533 3.748489 46 H 5.634119 6.957470 2.985756 9.629466 6.661376 47 H 6.633651 7.914394 3.468598 10.539651 7.738002 48 H 6.077378 6.932104 4.175958 11.318650 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541779 1.563910 0.000000 15 C 5.882668 3.914358 2.559822 1.532915 0.000000 16 C 5.444832 2.965544 2.519061 1.503228 2.479231 17 C 7.206673 4.782647 4.811809 3.912256 4.669379 18 C 6.668397 4.379652 4.264191 3.667535 4.343077 19 C 10.372458 8.959375 8.919462 8.913839 9.256539 20 C 7.384575 5.359480 5.276395 4.929843 5.474043 21 C 8.377967 6.405283 6.523204 6.142313 6.763309 22 C 9.257175 7.483822 7.588860 7.339882 7.878806 23 C 9.254687 7.671066 7.620577 7.537463 7.927700 24 C 8.365472 6.824777 6.588368 6.593486 6.867884 25 C 7.388007 5.626398 5.333137 5.231900 5.558179 26 C 3.299395 2.514436 1.523585 2.534723 2.994946 27 C 3.722112 3.582389 2.532631 3.619746 3.661447 28 C 4.383944 4.722565 3.806927 4.766821 4.654219 29 C 4.687379 5.081692 4.350803 5.121835 5.093488 30 C 4.352961 4.392765 3.848346 4.420319 4.634647 31 C 3.662053 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211674 6.627658 7.626977 33 H 1.081165 2.856223 3.584152 4.860728 5.903605 34 H 4.393241 2.660800 1.921889 2.471305 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125353 5.740517 5.871099 4.948549 5.668963 37 H 8.624024 6.561625 6.817077 6.309187 7.040484 38 H 10.097021 8.346877 8.551746 8.271212 8.857156 39 H 8.612305 7.279998 6.928632 7.069268 7.210606 40 H 6.834563 5.136149 4.614356 4.607182 4.787177 41 H 4.015228 3.823540 2.724450 3.859962 3.813352 42 H 5.519587 6.129675 5.434664 6.172694 6.057647 43 H 4.999103 5.073584 4.697649 5.095491 5.347857 44 H 2.719974 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175421 46 H 6.066944 4.219815 2.782662 2.168291 1.092490 47 H 6.834400 4.707280 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762353 2.485222 3.716716 1.401771 26 C 3.860733 6.240691 5.749564 10.282115 6.756338 27 C 4.868423 7.230354 6.545454 10.513789 7.360893 28 C 6.122769 8.523084 7.898120 11.848203 8.740506 29 C 6.573663 8.983878 8.545986 12.899219 9.539435 30 C 5.869056 8.214324 7.959012 12.720563 9.088495 31 C 4.527720 6.852621 6.606899 11.480718 7.760639 32 H 6.766098 7.943244 7.057130 8.899269 7.152623 33 H 5.721521 7.617193 7.213855 11.286186 8.078243 34 H 2.424905 4.172535 3.157306 7.094213 3.769958 35 H 2.118849 4.261689 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825994 2.737685 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183242 5.881585 4.632050 2.674479 3.407269 40 H 3.779523 4.033442 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916736 10.609861 43 H 6.514817 8.776121 8.661961 13.615661 9.866206 44 H 3.377438 5.133832 5.001945 9.873151 6.122242 45 H 2.553697 3.920518 3.531729 8.119380 4.475506 46 H 2.763882 4.792075 4.182826 8.565716 5.078430 47 H 2.689415 4.480474 4.393009 9.429878 5.578906 48 H 3.434330 5.703754 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030450 9.070788 9.022840 7.913538 6.703397 27 C 8.694183 9.600967 9.353260 8.130380 7.046296 28 C 10.076951 10.983917 10.711872 9.467196 8.407664 29 C 10.839568 11.846182 11.700408 10.510413 9.369541 30 C 10.323223 11.429826 11.446945 10.351617 9.121679 31 C 8.969776 10.100255 10.178813 9.135864 7.874091 32 H 7.935240 8.383774 8.106386 7.335140 6.827047 33 H 9.098261 10.062478 10.118085 9.212541 8.154958 34 H 5.102225 5.996374 5.841030 4.723037 3.529146 35 H 6.800783 8.069995 8.397526 7.540875 6.166308 36 H 2.928327 4.248922 5.272123 5.286906 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245277 9.037410 8.658447 7.383499 6.400736 42 H 11.916883 12.912460 12.737794 11.527235 10.408343 43 H 11.054549 12.213355 12.313458 11.264007 10.001437 44 H 7.089079 8.246185 8.555599 7.777343 6.541459 45 H 5.419166 6.518028 6.812564 6.091491 4.901690 46 H 6.433536 7.420457 7.299721 6.144571 4.914770 47 H 6.773993 7.930219 8.086156 7.123697 5.812322 48 H 7.826130 8.928373 8.927831 7.816198 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619012 5.602838 6.421575 7.185126 7.198492 33 H 3.146045 3.667037 4.075618 4.067768 3.593446 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335690 9.140633 10.510395 11.159366 10.518574 38 H 10.050195 10.625930 12.011077 12.843951 12.381490 39 H 8.135177 8.166951 9.449433 10.585143 10.568387 40 H 5.882126 6.108437 7.447374 8.458345 8.302507 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732837 5.438466 5.221469 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662884 3.187417 3.923985 4.232597 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464859 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021866 4.968813 0.000000 35 H 2.829146 7.117636 4.768028 3.475603 0.000000 36 H 7.850471 8.748169 8.540556 5.215072 5.204978 37 H 9.141751 8.398347 9.278452 5.632275 6.814803 38 H 11.035877 9.143834 10.905575 7.021007 8.939000 39 H 9.430084 7.381571 9.485094 5.010783 8.078679 40 H 7.114298 6.455491 7.563503 2.741016 5.624195 41 H 3.368866 5.263990 4.229892 3.170420 4.520192 42 H 3.389600 7.965434 4.834756 6.929699 6.060202 43 H 2.135722 7.988082 4.097727 6.552744 4.572317 44 H 2.805729 5.153781 2.678467 3.641384 2.557892 45 H 4.104093 4.597997 3.787168 2.554565 3.024513 46 H 4.246283 7.404451 6.242956 2.640672 3.062152 47 H 4.424730 8.586368 6.822055 3.872558 2.512546 48 H 3.062970 7.870798 5.724471 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305595 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802598 10.084138 7.318123 5.417737 42 H 11.087428 12.242506 13.915526 11.560470 9.477000 43 H 9.722763 11.166683 13.133776 11.533018 9.224026 44 H 6.024559 7.104043 9.055590 8.290696 6.096692 45 H 4.825723 5.525574 7.338766 6.660921 4.586980 46 H 5.803486 6.868650 8.445212 6.372348 4.036982 47 H 5.371171 6.958301 8.858495 7.543637 5.157182 48 H 6.700472 8.105880 9.917539 8.081714 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562663 7.194097 6.082346 1.772484 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891593 6.870750 5.982615 4.904773 4.822383 48 H 3.550471 5.129569 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696452097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2815 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 321. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000504 0.000000168 2 9 0.000000304 0.000001003 0.000000599 3 9 -0.000000228 0.000000559 -0.000000005 4 8 -0.000000123 0.000000018 -0.000000069 5 7 0.000000597 -0.000000216 0.000000489 6 7 0.000000493 -0.000000448 0.000000192 7 7 0.000000930 -0.000000289 0.000000558 8 7 -0.000000145 0.000000042 -0.000000138 9 7 -0.000000410 -0.000001968 -0.000001021 10 6 0.000000713 -0.000000641 0.000000419 11 6 0.000000625 -0.000000053 0.000000669 12 6 0.000000417 0.000000232 0.000000411 13 6 0.000000077 0.000000314 0.000000182 14 6 -0.000000141 0.000000561 0.000000078 15 6 -0.000000450 0.000000754 -0.000000130 16 6 -0.000000088 0.000000332 0.000000057 17 6 -0.000000125 0.000000018 -0.000000060 18 6 -0.000000154 -0.000000122 -0.000000238 19 6 -0.000000566 -0.000001541 -0.000001061 20 6 -0.000000214 -0.000000565 -0.000000370 21 6 -0.000000107 -0.000000699 -0.000000300 22 6 -0.000000082 -0.000001177 -0.000000561 23 6 -0.000000279 -0.000001306 -0.000000659 24 6 -0.000000416 -0.000001076 -0.000000620 25 6 -0.000000341 -0.000000796 -0.000000583 26 6 0.000000037 0.000000561 0.000000225 27 6 -0.000000098 0.000000459 0.000000083 28 6 -0.000000104 0.000000681 0.000000139 29 6 0.000000022 0.000000994 0.000000366 30 6 0.000000155 0.000001106 0.000000527 31 6 0.000000168 0.000000874 0.000000431 32 1 0.000000784 -0.000000908 0.000000334 33 1 0.000000736 0.000000263 0.000000690 34 1 -0.000000128 -0.000000109 -0.000000138 35 1 -0.000000009 0.000000782 0.000000264 36 1 -0.000000055 0.000000004 -0.000000045 37 1 -0.000000007 -0.000000624 -0.000000228 38 1 -0.000000128 -0.000001260 -0.000000560 39 1 -0.000000554 -0.000001185 -0.000000873 40 1 -0.000000432 -0.000000542 -0.000000556 41 1 -0.000000199 0.000000202 -0.000000094 42 1 0.000000016 0.000001158 0.000000413 43 1 0.000000262 0.000001354 0.000000690 44 1 0.000000499 0.000000361 0.000000561 45 1 0.000000402 0.000000046 0.000000322 46 1 -0.000000575 0.000000510 -0.000000302 47 1 -0.000000576 0.000000902 -0.000000181 48 1 -0.000000465 0.000000931 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000027 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 4.87D-11 DEPred=-1.08D-11 R=-4.50D+00 Trust test=-4.50D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.99768213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12673 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.613534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976211 6.694763 2 9 0 -1.996082 10.814599 2.800344 3 9 0 2.385671 9.362123 -0.037219 4 8 0 1.081142 8.426676 4.478196 5 7 0 1.112118 11.203151 5.091038 6 7 0 2.121027 10.930784 5.943345 7 7 0 2.693679 12.620083 4.554211 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765182 4.212917 11.971179 10 6 0 3.042582 11.805240 5.581963 11 6 0 1.470625 12.207267 4.271775 12 6 0 -0.110443 10.433804 5.115697 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365414 7.118365 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183920 7.277328 8.050171 18 6 0 -0.864560 7.032007 7.769080 19 6 0 2.980341 4.693061 11.260708 20 6 0 0.123023 6.437691 8.679482 21 6 0 -0.115294 6.360955 10.059321 22 6 0 0.815497 5.787399 10.908883 23 6 0 2.015230 5.282807 10.387688 24 6 0 2.268806 5.360816 9.012043 25 6 0 1.328257 5.933729 8.171155 26 6 0 0.068227 9.646936 2.734247 27 6 0 1.184630 9.290384 1.977403 28 6 0 1.298765 9.721227 0.664968 29 6 0 0.334483 10.506834 0.054046 30 6 0 -0.784007 10.869556 0.796806 31 6 0 -0.896214 10.438670 2.108270 32 1 0 3.999160 11.859971 6.084391 33 1 0 0.817756 12.603235 3.506341 34 1 0 0.899803 7.981506 5.328987 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733931 7.069888 8.956925 37 1 0 -1.029189 6.767781 10.479552 38 1 0 0.623812 5.734975 11.975144 39 1 0 3.197296 4.970232 8.609493 40 1 0 1.519205 5.987903 7.105244 41 1 0 1.957971 8.676787 2.422368 42 1 0 0.457837 10.824860 -0.975039 43 1 0 -1.571151 11.482244 0.371399 44 1 0 -0.941233 11.084639 4.838256 45 1 0 -0.252085 10.109414 6.148106 46 1 0 -0.484096 6.498938 3.637843 47 1 0 -2.259494 6.516010 3.635504 48 1 0 -1.365084 7.426624 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880613 5.595564 2.843474 0.000000 6 N 5.929246 5.180978 6.188528 3.081976 1.348521 7 N 7.626379 5.322563 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374073 9 N 9.342942 12.683792 13.138454 9.005811 10.160633 10 C 7.209989 5.840113 6.162432 4.059587 2.080916 11 C 6.591084 4.015307 5.244005 3.806202 1.344607 12 C 4.083924 3.010232 5.825085 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712592 3.806517 5.595228 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261703 17 C 1.713113 6.333107 9.520158 4.973997 5.918820 18 C 2.540692 6.346391 8.771074 4.069494 5.336442 19 C 8.183348 11.567877 12.239156 7.971783 9.161679 20 C 3.979761 7.629692 9.468514 4.746037 6.046888 21 C 4.695407 8.721527 10.825985 6.070224 7.045370 22 C 6.069392 9.946161 11.621585 6.956299 7.953972 23 C 6.759371 10.210736 11.200746 6.758589 7.995035 24 C 6.292598 9.301517 9.895112 5.600519 7.130574 25 C 4.977810 7.982464 8.958203 4.462488 6.107425 26 C 5.260607 2.372589 3.623905 2.357199 3.010976 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144012 30 C 6.921818 2.342287 3.607605 4.795735 4.706060 31 C 5.601528 1.352775 4.066060 3.684372 3.676238 32 H 7.996729 6.915250 6.805637 4.783534 3.123007 33 H 6.773499 3.408128 5.051731 4.296221 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285819 6.224883 3.355214 4.111651 36 H 2.447841 7.243670 10.599966 6.037770 6.842590 37 H 4.419284 8.733948 11.357568 6.574322 7.300259 38 H 6.766167 10.809411 12.671117 7.978637 8.805130 39 H 7.118210 9.740329 9.732064 5.787291 7.454983 40 H 4.921870 7.361141 7.946754 3.611218 5.605493 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112975 43 H 7.363315 2.554622 4.507585 5.765148 5.436250 44 H 4.147560 2.310565 6.148626 3.359227 2.072243 45 H 3.493734 3.840094 6.765681 2.719871 2.043209 46 H 4.204656 4.648918 5.471697 2.621515 5.175838 47 H 3.462395 4.386883 6.570145 3.939622 5.954463 48 H 4.608770 3.468555 4.877587 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174299 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949251 0.000000 11 C 2.201494 1.321381 5.661940 11.333819 2.085490 12 C 2.431347 3.599747 3.369472 10.035812 3.469843 13 C 3.294096 4.408515 2.965740 10.002559 4.286390 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733889 6.924706 3.169298 10.357393 6.776255 16 C 4.709289 6.425942 1.304314 8.888203 5.980350 17 C 6.026527 8.034783 2.305407 7.756077 7.342368 18 C 5.239036 7.363630 1.377528 6.858529 6.544693 19 C 8.241478 10.387346 6.482332 1.162447 9.101380 20 C 5.627286 7.864357 2.461131 5.389824 6.850477 21 C 6.544137 8.796206 3.730672 4.829841 7.723934 22 C 7.267419 9.518140 4.875012 3.508292 8.339688 23 C 7.187699 9.398157 5.085758 2.591224 8.166552 24 C 6.361076 8.529346 4.248287 3.509031 7.341307 25 C 5.528307 7.723599 2.867694 4.831147 6.642098 26 C 4.020021 4.364043 4.422003 11.336531 4.649146 27 C 4.392772 4.472590 5.178353 11.502846 4.771724 28 C 5.477263 5.047313 6.527624 12.816204 5.617905 29 C 6.168899 5.503009 7.202512 13.906874 6.291068 30 C 5.910147 5.410798 6.683837 13.779425 6.198066 31 C 4.904458 4.860917 5.358900 12.560476 5.426617 32 H 2.100158 2.150233 6.354088 9.653312 1.081882 33 H 3.230262 2.148814 6.155127 12.277550 3.145609 34 H 3.250702 5.033355 1.907762 8.156676 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896288 8.924545 3.349373 7.712748 8.196464 37 H 6.916041 9.122436 4.071973 5.633673 8.120449 38 H 8.100659 10.332440 5.833657 3.490685 9.141735 39 H 6.617770 8.672898 4.888206 3.492413 7.477112 40 H 5.113147 7.202289 2.520604 5.645557 6.203424 41 H 4.183822 4.542643 4.921151 10.694481 4.576751 42 H 7.116281 6.228516 8.275873 14.908416 7.115921 43 H 6.706927 6.081066 7.445289 14.692667 6.967126 44 H 3.259191 3.956116 4.080554 10.965833 4.116206 45 H 2.519571 4.185868 2.760086 9.209521 3.748490 46 H 5.634116 6.957471 2.985759 9.629473 6.661375 47 H 6.633650 7.914395 3.468603 10.539660 7.738002 48 H 6.077374 6.932102 4.175960 11.318655 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519062 1.503228 2.479230 17 C 7.206683 4.782655 4.811812 3.912256 4.669376 18 C 6.668400 4.379653 4.264191 3.667535 4.343078 19 C 10.372450 8.959366 8.919458 8.913839 9.256544 20 C 7.384573 5.359477 5.276394 4.929843 5.474045 21 C 8.377959 6.405274 6.523199 6.142312 6.763312 22 C 9.257165 7.483812 7.588855 7.339880 7.878810 23 C 9.254681 7.671058 7.620574 7.537463 7.927704 24 C 8.365473 6.824774 6.588368 6.593488 6.867888 25 C 7.388012 5.626398 5.333138 5.231902 5.558183 26 C 3.299396 2.514436 1.523585 2.534723 2.994945 27 C 3.722116 3.582389 2.532631 3.619745 3.661445 28 C 4.383947 4.722565 3.806927 4.766820 4.654216 29 C 4.687380 5.081692 4.350804 5.121834 5.093486 30 C 4.352958 4.392765 3.848346 4.420319 4.634646 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211671 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903608 34 H 4.393244 2.660799 1.921889 2.471306 3.063478 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125366 5.740527 5.871103 4.948550 5.668958 37 H 8.624011 6.561612 6.817069 6.309183 7.040486 38 H 10.097007 8.346864 8.551740 8.271210 8.857160 39 H 8.612309 7.279997 6.928634 7.069271 7.210611 40 H 6.834574 5.136154 4.614362 4.607186 4.787181 41 H 4.015234 3.823540 2.724450 3.859961 3.813350 42 H 5.519587 6.129676 5.434664 6.172694 6.057645 43 H 4.999099 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732217 4.175423 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573663 8.983879 8.545986 12.899217 9.539434 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852624 6.606899 11.480715 7.760638 32 H 6.766102 7.943261 7.057137 8.899261 7.152625 33 H 5.721522 7.617200 7.213856 11.286179 8.078241 34 H 2.424905 4.172536 3.157306 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674478 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050785 9.622582 13.916734 10.609860 43 H 6.514817 8.776123 8.661961 13.615658 9.866205 44 H 3.377438 5.133838 5.001943 9.873141 6.122237 45 H 2.553700 3.920529 3.531730 8.119369 4.475502 46 H 2.763882 4.792070 4.182826 8.565722 5.078432 47 H 2.689415 4.480469 4.393010 9.429886 5.578910 48 H 3.434330 5.703751 5.399355 10.234002 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070783 9.022837 7.913539 6.703398 27 C 8.694179 9.600963 9.353259 8.130381 7.046299 28 C 10.076947 10.983913 10.711871 9.467197 8.407667 29 C 10.839563 11.846178 11.700407 10.510415 9.369543 30 C 10.323218 11.429822 11.446943 10.351618 9.121681 31 C 8.969771 10.100250 10.178810 9.135865 7.874092 32 H 7.935236 8.383767 8.106381 7.335140 6.827052 33 H 9.098252 10.062467 10.118080 9.212542 8.154962 34 H 5.102221 5.996370 5.841028 4.723038 3.529147 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928330 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245274 9.037407 8.658446 7.383501 6.400738 42 H 11.916879 12.912456 12.737793 11.527237 10.408345 43 H 11.054544 12.213350 12.313455 11.264008 10.001439 44 H 7.089068 8.246173 8.555590 7.777339 6.541458 45 H 5.419156 6.518016 6.812554 6.091486 4.901688 46 H 6.433540 7.420462 7.299727 6.144576 4.914774 47 H 6.773998 7.930226 8.086163 7.123703 5.812326 48 H 7.826132 8.928376 8.927835 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602830 6.421566 7.185116 7.198483 33 H 3.146050 3.667047 4.075628 4.067775 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335682 9.140627 10.510389 11.159359 10.518566 38 H 10.050189 10.625925 12.011072 12.843945 12.381483 39 H 8.135180 8.166955 9.449437 10.585147 10.568390 40 H 5.882132 6.108443 7.447379 8.458351 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984974 4.050222 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732835 5.438465 5.221469 47 H 4.004153 4.723181 5.635486 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464852 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829146 7.117636 4.768026 3.475604 0.000000 36 H 7.850475 8.748191 8.540566 5.215074 5.204980 37 H 9.141742 8.398340 9.278437 5.632269 6.814798 38 H 11.035870 9.143824 10.905560 7.021002 8.938996 39 H 9.430086 7.381573 9.485099 5.010785 8.078681 40 H 7.114304 6.455501 7.563514 2.741022 5.624199 41 H 3.368866 5.263983 4.229904 3.170420 4.520191 42 H 3.389600 7.965423 4.834762 6.929700 6.060201 43 H 2.135722 7.988073 4.097726 6.552745 4.572316 44 H 2.805730 5.153782 2.678464 3.641382 2.557892 45 H 4.104093 4.597999 3.787166 2.554563 3.024516 46 H 4.246283 7.404448 6.242960 2.640674 3.062152 47 H 4.424729 8.586367 6.822056 3.872560 2.512546 48 H 3.062969 7.870792 5.724473 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305603 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084134 7.318127 5.417742 42 H 11.087429 12.242499 13.915520 11.560474 9.477005 43 H 9.722767 11.166675 13.133768 11.533021 9.224031 44 H 6.024568 7.104028 9.055576 8.290695 6.096696 45 H 4.825737 5.525560 7.338752 6.660919 4.586985 46 H 5.803479 6.868653 8.445217 6.372354 4.036984 47 H 5.371163 6.958307 8.858502 7.543643 5.157185 48 H 6.700468 8.105881 9.917542 8.081719 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490572 6.393709 6.056788 4.762208 4.403497 47 H 4.891590 6.870747 5.982614 4.904772 4.822386 48 H 3.550468 5.129567 4.542701 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696446970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000016 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2281 256. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000514 0.000000149 2 9 0.000000286 0.000000994 0.000000600 3 9 -0.000000234 0.000000575 0.000000002 4 8 -0.000000087 -0.000000001 -0.000000072 5 7 0.000000569 -0.000000089 0.000000394 6 7 0.000000580 -0.000000480 0.000000323 7 7 0.000000807 -0.000000382 0.000000612 8 7 -0.000000245 0.000000003 -0.000000180 9 7 -0.000000486 -0.000001924 -0.000001088 10 6 0.000000732 -0.000000594 0.000000394 11 6 0.000000715 0.000000007 0.000000585 12 6 0.000000396 0.000000126 0.000000414 13 6 0.000000010 0.000000318 0.000000134 14 6 -0.000000113 0.000000624 0.000000099 15 6 -0.000000451 0.000000718 -0.000000126 16 6 -0.000000009 0.000000250 0.000000008 17 6 -0.000000072 0.000000068 -0.000000016 18 6 -0.000000146 -0.000000168 -0.000000177 19 6 -0.000000260 -0.000001733 -0.000000778 20 6 -0.000000214 -0.000000545 -0.000000351 21 6 -0.000000130 -0.000000738 -0.000000388 22 6 -0.000000257 -0.000001071 -0.000000540 23 6 -0.000000361 -0.000001259 -0.000000758 24 6 -0.000000429 -0.000001069 -0.000000803 25 6 -0.000000374 -0.000000707 -0.000000555 26 6 0.000000039 0.000000570 0.000000239 27 6 -0.000000091 0.000000458 0.000000074 28 6 -0.000000095 0.000000659 0.000000164 29 6 0.000000014 0.000001005 0.000000361 30 6 0.000000165 0.000001095 0.000000499 31 6 0.000000176 0.000000887 0.000000461 32 1 0.000000761 -0.000000909 0.000000339 33 1 0.000000733 0.000000255 0.000000701 34 1 -0.000000125 -0.000000088 -0.000000149 35 1 -0.000000010 0.000000794 0.000000275 36 1 -0.000000042 0.000000038 -0.000000026 37 1 -0.000000003 -0.000000621 -0.000000217 38 1 -0.000000115 -0.000001267 -0.000000515 39 1 -0.000000522 -0.000001215 -0.000000874 40 1 -0.000000429 -0.000000561 -0.000000558 41 1 -0.000000186 0.000000212 -0.000000097 42 1 0.000000015 0.000001157 0.000000417 43 1 0.000000257 0.000001349 0.000000690 44 1 0.000000519 0.000000407 0.000000533 45 1 0.000000383 -0.000000015 0.000000355 46 1 -0.000000587 0.000000513 -0.000000313 47 1 -0.000000578 0.000000906 -0.000000171 48 1 -0.000000468 0.000000935 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000022 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -2.41D-11 DEPred=-2.61D-12 R= 9.22D+00 Trust test= 9.22D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.72384590D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91257 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 -0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 -0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56238 -0.00000 0.00000 0.00000 0.00000 -1.56238 D15 2.57519 -0.00000 0.00000 0.00000 0.00000 2.57520 D16 0.53495 -0.00000 0.00000 0.00000 0.00000 0.53495 D17 1.53884 -0.00000 0.00000 0.00000 0.00000 1.53884 D18 -0.60677 0.00000 0.00000 0.00001 0.00001 -0.60676 D19 -2.64702 0.00000 0.00000 0.00000 0.00000 -2.64701 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 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D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.986943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976229 6.694770 2 9 0 -1.996085 10.814590 2.800338 3 9 0 2.385679 9.362126 -0.037215 4 8 0 1.081145 8.426681 4.478199 5 7 0 1.112112 11.203158 5.091035 6 7 0 2.121022 10.930796 5.943342 7 7 0 2.693666 12.620098 4.554210 8 7 0 -0.489477 7.380934 6.490353 9 7 0 3.765175 4.212890 11.971172 10 6 0 3.042574 11.805257 5.581962 11 6 0 1.470614 12.207277 4.271773 12 6 0 -0.110446 10.433807 5.115694 13 6 0 -0.055378 9.193669 4.183585 14 6 0 -1.352718 8.342377 4.378588 15 6 0 -1.365408 7.118361 3.455847 16 6 0 -1.475686 7.893890 5.808075 17 6 0 -2.183914 7.277345 8.050178 18 6 0 -0.864557 7.032012 7.769083 19 6 0 2.980335 4.693040 11.260704 20 6 0 0.123025 6.437691 8.679484 21 6 0 -0.115289 6.360960 10.059323 22 6 0 0.815500 5.787397 10.908883 23 6 0 2.015227 5.282794 10.387685 24 6 0 2.268799 5.360797 9.012039 25 6 0 1.328252 5.933718 8.171153 26 6 0 0.068229 9.646935 2.734246 27 6 0 1.184635 9.290386 1.977405 28 6 0 1.298770 9.721227 0.664969 29 6 0 0.334486 10.506829 0.054044 30 6 0 -0.784007 10.869547 0.796802 31 6 0 -0.896214 10.438664 2.108267 32 1 0 3.999150 11.859991 6.084390 33 1 0 0.817744 12.603242 3.506339 34 1 0 0.899805 7.981510 5.328989 35 1 0 -2.211590 8.976511 4.141972 36 1 0 -2.733923 7.069913 8.956935 37 1 0 -1.029179 6.767795 10.479557 38 1 0 0.623819 5.734977 11.975145 39 1 0 3.197284 4.970205 8.609487 40 1 0 1.519197 5.987888 7.105242 41 1 0 1.957977 8.676793 2.422373 42 1 0 0.457840 10.824853 -0.975041 43 1 0 -1.571152 11.482232 0.371392 44 1 0 -0.941237 11.084639 4.838250 45 1 0 -0.252089 10.109419 6.148104 46 1 0 -0.484089 6.498936 3.637850 47 1 0 -2.259487 6.516006 3.635508 48 1 0 -1.365077 7.426618 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440878 3.880613 5.595562 2.843476 0.000000 6 N 5.929234 5.180979 6.188524 3.081977 1.348521 7 N 7.626366 5.322564 5.638299 4.493412 2.190254 8 N 2.553722 5.260804 7.402755 2.758478 4.374080 9 N 9.342942 12.683798 13.138455 9.005815 10.160653 10 C 7.209976 5.840113 6.162430 4.059590 2.080916 11 C 6.591070 4.015308 5.244006 3.806206 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806515 5.595231 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333104 9.520158 4.973994 5.918812 18 C 2.540692 6.346391 8.771075 4.069493 5.336443 19 C 8.183348 11.567883 12.239156 7.971786 9.161698 20 C 3.979761 7.629694 9.468514 4.746038 6.046895 21 C 4.695408 8.721529 10.825983 6.070223 7.045373 22 C 6.069392 9.946164 11.621584 6.956299 7.953981 23 C 6.759371 10.210741 11.200746 6.758592 7.995051 24 C 6.292598 9.301522 9.895114 5.600524 7.130595 25 C 4.977809 7.982468 8.958205 4.462493 6.107442 26 C 5.260604 2.372589 3.623905 2.357199 3.010976 27 C 6.418348 3.621795 2.346560 2.647766 3.654948 28 C 7.588036 4.075698 1.342902 4.032856 4.671297 29 C 7.834918 3.615025 2.350759 4.945468 5.144011 30 C 6.921814 2.342287 3.607605 4.795735 4.706060 31 C 5.601524 1.352775 4.066060 3.684372 3.676238 32 H 7.996717 6.915251 6.805635 4.783537 3.123007 33 H 6.773485 3.408128 5.051735 4.296226 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237393 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447841 7.243666 10.599966 6.037767 6.842579 37 H 4.419285 8.733948 11.357565 6.574319 7.300256 38 H 6.766168 10.809415 12.671115 7.978636 8.805136 39 H 7.118210 9.740335 9.732067 5.787298 7.455009 40 H 4.921869 7.361144 7.946758 3.611226 5.605514 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989788 6.112975 43 H 7.363311 2.554621 4.507585 5.765148 5.436250 44 H 4.147547 2.310566 6.148624 3.359227 2.072243 45 H 3.493720 3.840094 6.765681 2.719872 2.043210 46 H 4.204663 4.648917 5.471702 2.621516 5.175839 47 H 3.462407 4.386880 6.570149 3.939622 5.954463 48 H 4.608777 3.468554 4.877591 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428833 0.000000 9 N 9.174324 11.262353 7.627447 0.000000 10 C 1.320809 1.357195 5.733688 9.949281 0.000000 11 C 2.201495 1.321381 5.661946 11.333842 2.085491 12 C 2.431347 3.599747 3.369478 10.035826 3.469843 13 C 3.294096 4.408517 2.965742 10.002564 4.286391 14 C 4.606000 5.890923 2.475703 10.044542 5.723481 15 C 5.733889 6.924709 3.169294 10.357384 6.776257 16 C 4.709289 6.425941 1.304314 8.888203 5.980350 17 C 6.026519 8.034775 2.305407 7.756077 7.342360 18 C 5.239038 7.363632 1.377528 6.858529 6.544695 19 C 8.241502 10.387372 6.482332 1.162447 9.101407 20 C 5.627296 7.864366 2.461130 5.389824 6.850487 21 C 6.544141 8.796210 3.730672 4.829842 7.723938 22 C 7.267430 9.518150 4.875012 3.508292 8.339699 23 C 7.187719 9.398178 5.085758 2.591224 8.166574 24 C 6.361102 8.529373 4.248287 3.509031 7.341336 25 C 5.528328 7.723621 2.867694 4.831147 6.642122 26 C 4.020019 4.364045 4.422005 11.336536 4.649147 27 C 4.392769 4.472593 5.178354 11.502848 4.771723 28 C 5.477260 5.047314 6.527625 12.816206 5.617904 29 C 6.168897 5.503011 7.202513 13.906877 6.291067 30 C 5.910146 5.410800 6.683838 13.779430 6.198066 31 C 4.904458 4.860919 5.358901 12.560481 5.426617 32 H 2.100159 2.150233 6.354096 9.653347 1.081882 33 H 3.230263 2.148814 6.155133 12.277571 3.145609 34 H 3.250706 5.033361 1.907763 8.156680 4.390500 35 H 5.082882 6.124313 3.320606 10.941214 6.138535 36 H 6.896277 8.924532 3.349373 7.712748 8.196452 37 H 6.916038 9.122432 4.071973 5.633674 8.120444 38 H 8.100667 10.332447 5.833657 3.490685 9.141743 39 H 6.617802 8.672933 4.888206 3.492413 7.477150 40 H 5.113173 7.202316 2.520602 5.645557 6.203453 41 H 4.183818 4.542645 4.921152 10.694482 4.576749 42 H 7.116279 6.228518 8.275874 14.908418 7.115920 43 H 6.706926 6.081067 7.445290 14.692672 6.967126 44 H 3.259191 3.956114 4.080558 10.965848 4.116205 45 H 2.519572 4.185867 2.760093 9.209537 3.748491 46 H 5.634118 6.957476 2.985753 9.629460 6.661378 47 H 6.633651 7.914397 3.468598 10.539648 7.738003 48 H 6.077373 6.932105 4.175956 11.318645 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379092 1.552353 0.000000 14 C 4.787491 2.541779 1.563910 0.000000 15 C 5.882672 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206674 4.782648 4.811809 3.912256 4.669379 18 C 6.668401 4.379653 4.264191 3.667535 4.343076 19 C 10.372472 8.959379 8.919463 8.913839 9.256535 20 C 7.384581 5.359482 5.276395 4.929843 5.474041 21 C 8.377962 6.405277 6.523199 6.142312 6.763309 22 C 9.257174 7.483818 7.588857 7.339880 7.878805 23 C 9.254699 7.671069 7.620578 7.537463 7.927697 24 C 8.365495 6.824788 6.588374 6.593487 6.867878 25 C 7.388030 5.626410 5.333143 5.231901 5.558174 26 C 3.299398 2.514436 1.523585 2.534723 2.994947 27 C 3.722118 3.582388 2.532631 3.619746 3.661448 28 C 4.383949 4.722564 3.806927 4.766821 4.654219 29 C 4.687382 5.081692 4.350803 5.121835 5.093488 30 C 4.352960 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108388 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211673 6.627659 7.626977 33 H 1.081165 2.856223 3.584158 4.860730 5.903611 34 H 4.393249 2.660801 1.921889 2.471305 3.063475 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125354 5.740518 5.871099 4.948550 5.668963 37 H 8.624007 6.561610 6.817067 6.309184 7.040486 38 H 10.097013 8.346869 8.551741 8.271210 8.857156 39 H 8.612338 7.280014 6.928641 7.069269 7.210599 40 H 6.834596 5.136168 4.614368 4.607185 4.787169 41 H 4.015236 3.823539 2.724450 3.859963 3.813354 42 H 5.519589 6.129675 5.434664 6.172694 6.057647 43 H 4.999100 5.073584 4.697649 5.095490 5.347856 44 H 2.719971 1.091225 2.188401 2.810802 4.221649 45 H 3.299899 1.091403 2.176379 2.732216 4.175422 46 H 6.066950 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707280 3.511177 2.170260 1.092926 48 H 5.862716 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157942 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282116 6.756338 27 C 4.868423 7.230354 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848203 8.740505 29 C 6.573663 8.983878 8.545986 12.899220 9.539434 30 C 5.869056 8.214324 7.959012 12.720564 9.088495 31 C 4.527719 6.852621 6.606899 11.480720 7.760639 32 H 6.766103 7.943253 7.057140 8.899292 7.152636 33 H 5.721521 7.617191 7.213856 11.286198 8.078248 34 H 2.424904 4.172534 3.157305 7.094214 3.769957 35 H 2.118849 4.261690 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825992 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033439 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050784 9.622582 13.916736 10.609860 43 H 6.514816 8.776121 8.661960 13.615662 9.866206 44 H 3.377436 5.133830 5.001944 9.873154 6.122243 45 H 2.553699 3.920520 3.531730 8.119384 4.475509 46 H 2.763881 4.792073 4.182824 8.565710 5.078426 47 H 2.689415 4.480475 4.393009 9.429875 5.578905 48 H 3.434330 5.703755 5.399354 10.233993 6.521538 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022840 7.913543 6.703402 27 C 8.694178 9.600963 9.353261 8.130384 7.046301 28 C 10.076946 10.983913 10.711872 9.467200 8.407669 29 C 10.839563 11.846178 11.700409 10.510417 9.369545 30 C 10.323219 11.429823 11.446946 10.351622 9.121684 31 C 8.969772 10.100252 10.178814 9.135869 7.874096 32 H 7.935241 8.383780 8.106407 7.335174 6.827079 33 H 9.098254 10.062475 10.118095 9.212562 8.154978 34 H 5.102221 5.996370 5.841030 4.723042 3.529152 35 H 6.800781 8.069994 8.397527 7.540876 6.166310 36 H 2.928330 4.248923 5.272122 5.286902 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037406 8.658447 7.383504 6.400741 42 H 11.916879 12.912456 12.737795 11.527239 10.408347 43 H 11.054545 12.213352 12.313459 11.264012 10.001441 44 H 7.089072 8.246180 8.555601 7.777352 6.541469 45 H 5.419159 6.518023 6.812567 6.091502 4.901702 46 H 6.433535 7.420454 7.299716 6.144563 4.914763 47 H 6.773996 7.930221 8.086154 7.123690 5.812315 48 H 7.826129 8.928371 8.927828 7.816192 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602829 6.421564 7.185115 7.198483 33 H 3.146054 3.667051 4.075633 4.067779 3.593451 34 H 3.193408 3.609349 4.993884 5.875531 5.631759 35 H 2.762016 4.039581 4.996677 5.053269 4.100213 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335681 9.140624 10.510387 11.159357 10.518565 38 H 10.050189 10.625924 12.011071 12.843945 12.381484 39 H 8.135185 8.166960 9.449441 10.585151 10.568395 40 H 5.882136 6.108447 7.447383 8.458354 8.302515 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321363 3.651563 4.732839 5.438468 5.221470 47 H 4.004153 4.723183 5.635489 5.956697 5.402649 48 H 2.662883 3.187416 3.923985 4.232596 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464852 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021871 4.968823 0.000000 35 H 2.829145 7.117636 4.768026 3.475603 0.000000 36 H 7.850472 8.748179 8.540554 5.215072 5.204979 37 H 9.141742 8.398336 9.278433 5.632266 6.814800 38 H 11.035871 9.143832 10.905565 7.021002 8.938998 39 H 9.430092 7.381617 9.485125 5.010791 8.078681 40 H 7.114307 6.455533 7.563534 2.741030 5.624198 41 H 3.368866 5.263982 4.229908 3.170420 4.520193 42 H 3.389600 7.965422 4.834766 6.929699 6.060202 43 H 2.135722 7.988073 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678462 3.641384 2.557891 45 H 4.104094 4.598000 3.787165 2.554565 3.024515 46 H 4.246284 7.404452 6.242966 2.640671 3.062152 47 H 4.424729 8.586369 6.822058 3.872558 2.512545 48 H 3.062969 7.870794 5.724477 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305603 0.000000 38 H 4.708086 2.456807 0.000000 39 H 6.301485 4.958980 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802589 10.084132 7.318132 5.417748 42 H 11.087428 12.242497 13.915520 11.560477 9.477007 43 H 9.722763 11.166675 13.133770 11.533026 9.224034 44 H 6.024559 7.104028 9.055581 8.290711 6.096708 45 H 4.825725 5.525558 7.338758 6.660938 4.587001 46 H 5.803484 6.868650 8.445211 6.372339 4.036970 47 H 5.371171 6.958308 8.858499 7.543628 5.157170 48 H 6.700473 8.105880 9.917538 8.081707 5.697187 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562661 7.194098 6.082347 1.772484 0.000000 46 H 3.490578 6.393712 6.056789 4.762208 4.403497 47 H 4.891595 6.870749 5.982613 4.904771 4.822385 48 H 3.550471 5.129569 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693886307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000009 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 0.000000457 0.000000144 2 9 0.000000310 0.000001005 0.000000604 3 9 -0.000000235 0.000000554 -0.000000003 4 8 -0.000000091 0.000000017 -0.000000079 5 7 0.000000521 -0.000000033 0.000000359 6 7 0.000000626 -0.000000522 0.000000419 7 7 0.000000718 -0.000000373 0.000000518 8 7 -0.000000107 -0.000000030 -0.000000096 9 7 -0.000000475 -0.000001924 -0.000001077 10 6 0.000000731 -0.000000622 0.000000390 11 6 0.000000764 0.000000034 0.000000583 12 6 0.000000330 0.000000142 0.000000339 13 6 0.000000073 0.000000321 0.000000164 14 6 -0.000000105 0.000000546 0.000000094 15 6 -0.000000458 0.000000751 -0.000000117 16 6 -0.000000232 0.000000399 0.000000018 17 6 -0.000000054 0.000000048 -0.000000084 18 6 -0.000000126 -0.000000166 -0.000000139 19 6 -0.000000179 -0.000001774 -0.000000715 20 6 -0.000000215 -0.000000544 -0.000000399 21 6 -0.000000125 -0.000000758 -0.000000417 22 6 -0.000000335 -0.000001039 -0.000000479 23 6 -0.000000425 -0.000001213 -0.000000788 24 6 -0.000000399 -0.000001058 -0.000000901 25 6 -0.000000427 -0.000000681 -0.000000545 26 6 0.000000043 0.000000557 0.000000226 27 6 -0.000000096 0.000000446 0.000000077 28 6 -0.000000121 0.000000698 0.000000121 29 6 0.000000050 0.000000983 0.000000372 30 6 0.000000162 0.000001112 0.000000527 31 6 0.000000146 0.000000884 0.000000427 32 1 0.000000789 -0.000000929 0.000000339 33 1 0.000000772 0.000000234 0.000000766 34 1 -0.000000123 -0.000000105 -0.000000134 35 1 0.000000006 0.000000803 0.000000279 36 1 -0.000000068 0.000000016 -0.000000048 37 1 0.000000013 -0.000000642 -0.000000216 38 1 -0.000000096 -0.000001272 -0.000000518 39 1 -0.000000505 -0.000001212 -0.000000856 40 1 -0.000000415 -0.000000572 -0.000000540 41 1 -0.000000210 0.000000195 -0.000000092 42 1 0.000000015 0.000001159 0.000000418 43 1 0.000000263 0.000001360 0.000000689 44 1 0.000000509 0.000000382 0.000000601 45 1 0.000000414 0.000000016 0.000000338 46 1 -0.000000577 0.000000520 -0.000000311 47 1 -0.000000574 0.000000899 -0.000000178 48 1 -0.000000469 0.000000934 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000035 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 6.82D-12 DEPred=-1.99D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.86000379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.984579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964431 7.976197 6.694757 2 9 0 -1.996079 10.814605 2.800350 3 9 0 2.385666 9.362123 -0.037222 4 8 0 1.081141 8.426671 4.478193 5 7 0 1.112121 11.203145 5.091040 6 7 0 2.121032 10.930774 5.943344 7 7 0 2.693684 12.620075 4.554213 8 7 0 -0.489480 7.380935 6.490350 9 7 0 3.765188 4.212938 11.971185 10 6 0 3.042588 11.805229 5.581963 11 6 0 1.470628 12.207263 4.271779 12 6 0 -0.110440 10.433799 5.115699 13 6 0 -0.055380 9.193665 4.183585 14 6 0 -1.352723 8.342377 4.378586 15 6 0 -1.365418 7.118366 3.455838 16 6 0 -1.475692 7.893883 5.808070 17 6 0 -2.183925 7.277315 8.050165 18 6 0 -0.864563 7.032002 7.769077 19 6 0 2.980345 4.693077 11.260713 20 6 0 0.123022 6.437691 8.679481 21 6 0 -0.115296 6.360958 10.059319 22 6 0 0.815497 5.787408 10.908884 23 6 0 2.015232 5.282818 10.387690 24 6 0 2.268808 5.360823 9.012045 25 6 0 1.328257 5.933731 8.171155 26 6 0 0.068226 9.646936 2.734247 27 6 0 1.184628 9.290382 1.977401 28 6 0 1.298762 9.721229 0.664967 29 6 0 0.334482 10.506841 0.054049 30 6 0 -0.784006 10.869564 0.796811 31 6 0 -0.896213 10.438675 2.108274 32 1 0 3.999167 11.859956 6.084388 33 1 0 0.817758 12.603234 3.506348 34 1 0 0.899803 7.981501 5.328985 35 1 0 -2.211592 8.976515 4.141973 36 1 0 -2.733936 7.069871 8.956917 37 1 0 -1.029191 6.767784 10.479549 38 1 0 0.623813 5.734986 11.975145 39 1 0 3.197299 4.970241 8.609497 40 1 0 1.519205 5.987903 7.105244 41 1 0 1.957966 8.676782 2.422365 42 1 0 0.457836 10.824869 -0.975035 43 1 0 -1.571148 11.482256 0.371406 44 1 0 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6.333109 9.520158 4.973998 5.918824 18 C 2.540691 6.346390 8.771074 4.069494 5.336440 19 C 8.183348 11.567871 12.239157 7.971780 9.161665 20 C 3.979761 7.629689 9.468514 4.746036 6.046882 21 C 4.695407 8.721522 10.825984 6.070223 7.045362 22 C 6.069392 9.946155 11.621585 6.956297 7.953961 23 C 6.759371 10.210731 11.200747 6.758587 7.995022 24 C 6.292598 9.301514 9.895114 5.600517 7.130563 25 C 4.977810 7.982462 8.958205 4.462487 6.107417 26 C 5.260609 2.372589 3.623905 2.357199 3.010976 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588038 4.075698 1.342902 4.032856 4.671299 29 C 7.834921 3.615025 2.350759 4.945468 5.144011 30 C 6.921820 2.342287 3.607605 4.795735 4.706058 31 C 5.601530 1.352775 4.066060 3.684372 3.676236 32 H 7.996739 6.915247 6.805634 4.783533 3.123007 33 H 6.773505 3.408123 5.051735 4.296223 2.134982 34 H 4.098495 4.775626 5.736731 0.977193 3.237388 35 H 2.843256 2.285820 6.224881 3.355214 4.111652 36 H 2.447841 7.243672 10.599966 6.037772 6.842596 37 H 4.419283 8.733941 11.357566 6.574320 7.300252 38 H 6.766167 10.809404 12.671117 7.978635 8.805118 39 H 7.118210 9.740326 9.732066 5.787288 7.454971 40 H 4.921870 7.361141 7.946756 3.611217 5.605487 41 H 6.555467 4.510836 2.588858 2.248957 3.770914 42 H 8.868627 4.502815 2.595313 5.989788 6.112974 43 H 7.363318 2.554622 4.507585 5.765148 5.436247 44 H 4.147566 2.310564 6.148628 3.359228 2.072243 45 H 3.493744 3.840094 6.765682 2.719871 2.043209 46 H 4.204652 4.648919 5.471695 2.621514 5.175838 47 H 3.462389 4.386885 6.570142 3.939622 5.954463 48 H 4.608767 3.468557 4.877584 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428822 0.000000 9 N 9.174281 11.262306 7.627448 0.000000 10 C 1.320809 1.357195 5.733677 9.949231 0.000000 11 C 2.201495 1.321381 5.661936 11.333802 2.085491 12 C 2.431347 3.599747 3.369468 10.035800 3.469843 13 C 3.294096 4.408514 2.965738 10.002554 4.286389 14 C 4.606000 5.890921 2.475703 10.044543 5.723480 15 C 5.733888 6.924705 3.169301 10.357401 6.776254 16 C 4.709292 6.425943 1.304314 8.888203 5.980352 17 C 6.026533 8.034788 2.305407 7.756078 7.342375 18 C 5.239036 7.363629 1.377528 6.858529 6.544692 19 C 8.241462 10.387329 6.482332 1.162447 9.101362 20 C 5.627280 7.864351 2.461130 5.389825 6.850471 21 C 6.544129 8.796198 3.730671 4.829842 7.723926 22 C 7.267408 9.518128 4.875011 3.508292 8.339676 23 C 7.187684 9.398143 5.085759 2.591224 8.166537 24 C 6.361062 8.529333 4.248288 3.509032 7.341292 25 C 5.528297 7.723591 2.867695 4.831147 6.642088 26 C 4.020019 4.364042 4.422002 11.336528 4.649145 27 C 4.392772 4.472590 5.178352 11.502845 4.771723 28 C 5.477262 5.047311 6.527624 12.816204 5.617903 29 C 6.168897 5.503006 7.202512 13.906872 6.291064 30 C 5.910144 5.410794 6.683836 13.779422 6.198062 31 C 4.904456 4.860914 5.358898 12.560472 5.426614 32 H 2.100158 2.150233 6.354085 9.653290 1.081882 33 H 3.230263 2.148814 6.155123 12.277535 3.145609 34 H 3.250699 5.033353 1.907762 8.156674 4.390492 35 H 5.082883 6.124312 3.320605 10.941212 6.138534 36 H 6.896296 8.924551 3.349372 7.712748 8.196473 37 H 6.916035 9.122429 4.071971 5.633674 8.120443 38 H 8.100648 10.332427 5.833656 3.490685 9.141723 39 H 6.617754 8.672884 4.888207 3.492414 7.477096 40 H 5.113138 7.202282 2.520605 5.645557 6.203416 41 H 4.183822 4.542645 4.921150 10.694481 4.576751 42 H 7.116278 6.228513 8.275873 14.908415 7.115917 43 H 6.706923 6.081061 7.445288 14.692663 6.967121 44 H 3.259191 3.956116 4.080548 10.965819 4.116206 45 H 2.519571 4.185868 2.760080 9.209506 3.748491 46 H 5.634116 6.957470 2.985764 9.629483 6.661374 47 H 6.633651 7.914394 3.468607 10.539672 7.738001 48 H 6.077373 6.932100 4.175963 11.318663 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444836 2.965546 2.519062 1.503228 2.479230 17 C 7.206687 4.782658 4.811813 3.912256 4.669374 18 C 6.668398 4.379650 4.264190 3.667535 4.343080 19 C 10.372436 8.959354 8.919454 8.913840 9.256552 20 C 7.384567 5.359470 5.276391 4.929843 5.474049 21 C 8.377950 6.405266 6.523195 6.142311 6.763316 22 C 9.257153 7.483802 7.588851 7.339880 7.878815 23 C 9.254669 7.671048 7.620570 7.537464 7.927711 24 C 8.365462 6.824765 6.588365 6.593489 6.867895 25 C 7.388004 5.626390 5.333136 5.231904 5.558189 26 C 3.299395 2.514436 1.523585 2.534722 2.994945 27 C 3.722117 3.582390 2.532631 3.619744 3.661443 28 C 4.383948 4.722566 3.806927 4.766820 4.654215 29 C 4.687378 5.081692 4.350804 5.121834 5.093486 30 C 4.352955 4.392765 3.848346 4.420319 4.634647 31 C 3.662048 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211671 6.627658 7.626974 33 H 1.081165 2.856223 3.584156 4.860728 5.903608 34 H 4.393243 2.660797 1.921889 2.471307 3.063479 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125372 5.740531 5.871104 4.948550 5.668956 37 H 8.624003 6.561604 6.817065 6.309181 7.040488 38 H 10.096995 8.346853 8.551735 8.271209 8.857165 39 H 8.612297 7.279988 6.928631 7.069272 7.210619 40 H 6.834568 5.136149 4.614361 4.607189 4.787188 41 H 4.015237 3.823541 2.724450 3.859960 3.813347 42 H 5.519586 6.129675 5.434664 6.172694 6.057645 43 H 4.999095 5.073583 4.697649 5.095492 5.347858 44 H 2.719973 1.091225 2.188402 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732218 4.175423 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025828 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772267 2.451104 2.423350 23 C 6.322747 5.203361 4.267318 1.428778 2.798601 24 C 5.541040 4.942164 3.762422 2.451261 2.423765 25 C 4.157944 3.762350 2.485221 3.716717 1.401771 26 C 3.860734 6.240694 5.749564 10.282109 6.756335 27 C 4.868422 7.230356 6.545454 10.513786 7.360892 28 C 6.122769 8.523085 7.898120 11.848201 8.740505 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869057 8.214327 7.959011 12.720557 9.088492 31 C 4.527720 6.852625 6.606899 11.480711 7.760636 32 H 6.766105 7.943268 7.057138 8.899242 7.152620 33 H 5.721523 7.617203 7.213854 11.286166 8.078235 34 H 2.424907 4.172538 3.157306 7.094208 3.769955 35 H 2.118849 4.261691 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737688 2.728291 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183245 5.881583 4.632050 2.674479 3.407269 40 H 3.779528 4.033439 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050785 9.622582 13.916733 10.609859 43 H 6.514818 8.776124 8.661960 13.615654 9.866203 44 H 3.377437 5.133839 5.001939 9.873128 6.122230 45 H 2.553702 3.920533 3.531726 8.119355 4.475494 46 H 2.763882 4.792068 4.182829 8.565732 5.078438 47 H 2.689414 4.480467 4.393013 9.429897 5.578916 48 H 3.434330 5.703750 5.399357 10.234010 6.521546 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030443 9.070780 9.022835 7.913537 6.703397 27 C 8.694178 9.600962 9.353258 8.130381 7.046299 28 C 10.076946 10.983912 10.711870 9.467198 8.407667 29 C 10.839561 11.846175 11.700405 10.510415 9.369543 30 C 10.323215 11.429818 11.446940 10.351617 9.121681 31 C 8.969767 10.100246 10.178806 9.135863 7.874091 32 H 7.935229 8.383756 8.106365 7.335125 6.827042 33 H 9.098243 10.062456 10.118068 9.212533 8.154956 34 H 5.102220 5.996368 5.841025 4.723035 3.529146 35 H 6.800778 8.069991 8.397525 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658446 7.383501 6.400739 42 H 11.916877 12.912454 12.737792 11.527237 10.408346 43 H 11.054540 12.213345 12.313452 11.264006 10.001438 44 H 7.089058 8.246161 8.555578 7.777329 6.541450 45 H 5.419146 6.518004 6.812541 6.091474 4.901679 46 H 6.433545 7.420469 7.299736 6.144585 4.914782 47 H 6.774004 7.930234 8.086173 7.123712 5.812335 48 H 7.826135 8.928381 8.927842 7.816209 6.534745 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619003 5.602828 6.421562 7.185112 7.198479 33 H 3.146051 3.667050 4.075631 4.067775 3.593446 34 H 3.193408 3.609350 4.993884 5.875532 5.631760 35 H 2.762015 4.039578 4.996675 5.053268 4.100213 36 H 7.294861 8.306591 9.594206 10.024421 9.210170 37 H 8.335679 9.140624 10.510387 11.159355 10.518561 38 H 10.050185 10.625923 12.011070 12.843942 12.381478 39 H 8.135179 8.166955 9.449438 10.585148 10.568390 40 H 5.882132 6.108444 7.447381 8.458353 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050222 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321360 3.651556 4.732834 5.438465 5.221469 47 H 4.004152 4.723179 5.635484 5.956696 5.402650 48 H 2.662881 3.187411 3.923980 4.232594 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464849 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431292 5.021863 4.968817 0.000000 35 H 2.829146 7.117636 4.768025 3.475604 0.000000 36 H 7.850476 8.748201 8.540570 5.215076 5.204980 37 H 9.141738 8.398336 9.278428 5.632268 6.814795 38 H 11.035864 9.143812 10.905547 7.021000 8.938994 39 H 9.430085 7.381554 9.485089 5.010782 8.078682 40 H 7.114304 6.455492 7.563510 2.741021 5.624200 41 H 3.368866 5.263983 4.229908 3.170420 4.520190 42 H 3.389600 7.965418 4.834762 6.929700 6.060201 43 H 2.135722 7.988068 4.097722 6.552745 4.572317 44 H 2.805731 5.153783 2.678464 3.641381 2.557892 45 H 4.104093 4.597999 3.787166 2.554560 3.024517 46 H 4.246284 7.404447 6.242961 2.640676 3.062152 47 H 4.424730 8.586367 6.822056 3.872562 2.512546 48 H 3.062970 7.870790 5.724473 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958980 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203444 8.802591 10.084133 7.318128 5.417743 42 H 11.087430 12.242495 13.915517 11.560475 9.477007 43 H 9.722768 11.166670 13.133762 11.533021 9.224033 44 H 6.024571 7.104018 9.055562 8.290685 6.096691 45 H 4.825742 5.525552 7.338740 6.660907 4.586977 46 H 5.803477 6.868656 8.445224 6.372365 4.036993 47 H 5.371160 6.958310 8.858510 7.543654 5.157193 48 H 6.700466 8.105882 9.917547 8.081728 5.697205 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476568 5.984921 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490569 6.393709 6.056790 4.762207 4.403497 47 H 4.891587 6.870747 5.982616 4.904772 4.822387 48 H 3.550464 5.129566 4.542702 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9698140167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000020 -0.000008 0.000007 Rot= 1.000000 0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1108 586. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000515 0.000000144 2 9 0.000000279 0.000000991 0.000000600 3 9 -0.000000226 0.000000576 -0.000000003 4 8 -0.000000099 -0.000000026 -0.000000065 5 7 0.000000550 -0.000000200 0.000000499 6 7 0.000000514 -0.000000431 0.000000168 7 7 0.000000983 -0.000000314 0.000000676 8 7 -0.000000266 0.000000058 -0.000000240 9 7 -0.000000444 -0.000001956 -0.000001052 10 6 0.000000709 -0.000000578 0.000000378 11 6 0.000000680 -0.000000093 0.000000648 12 6 0.000000408 0.000000156 0.000000451 13 6 0.000000004 0.000000349 0.000000153 14 6 -0.000000122 0.000000603 0.000000097 15 6 -0.000000445 0.000000707 -0.000000150 16 6 0.000000110 0.000000252 0.000000032 17 6 -0.000000113 0.000000098 0.000000043 18 6 -0.000000199 -0.000000169 -0.000000237 19 6 -0.000000615 -0.000001517 -0.000001091 20 6 -0.000000187 -0.000000565 -0.000000321 21 6 -0.000000109 -0.000000737 -0.000000315 22 6 -0.000000018 -0.000001183 -0.000000608 23 6 -0.000000256 -0.000001321 -0.000000684 24 6 -0.000000439 -0.000001095 -0.000000529 25 6 -0.000000301 -0.000000753 -0.000000542 26 6 0.000000035 0.000000563 0.000000234 27 6 -0.000000107 0.000000475 0.000000082 28 6 -0.000000084 0.000000641 0.000000190 29 6 -0.000000007 0.000001007 0.000000351 30 6 0.000000158 0.000001094 0.000000492 31 6 0.000000212 0.000000868 0.000000487 32 1 0.000000747 -0.000000896 0.000000330 33 1 0.000000690 0.000000286 0.000000643 34 1 -0.000000140 -0.000000056 -0.000000173 35 1 -0.000000017 0.000000796 0.000000269 36 1 -0.000000038 0.000000026 -0.000000033 37 1 -0.000000018 -0.000000611 -0.000000219 38 1 -0.000000124 -0.000001252 -0.000000551 39 1 -0.000000568 -0.000001205 -0.000000882 40 1 -0.000000441 -0.000000563 -0.000000576 41 1 -0.000000178 0.000000221 -0.000000103 42 1 0.000000016 0.000001160 0.000000412 43 1 0.000000255 0.000001348 0.000000690 44 1 0.000000532 0.000000406 0.000000521 45 1 0.000000379 -0.000000020 0.000000328 46 1 -0.000000591 0.000000510 -0.000000314 47 1 -0.000000583 0.000000905 -0.000000167 48 1 -0.000000470 0.000000930 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000043 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -3.64D-12 DEPred=-4.98D-12 R= 7.30D-01 Trust test= 7.30D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.53898588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.336741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976222 6.694766 2 9 0 -1.996084 10.814591 2.800340 3 9 0 2.385680 9.362130 -0.037215 4 8 0 1.081145 8.426679 4.478197 5 7 0 1.112111 11.203157 5.091036 6 7 0 2.121024 10.930792 5.943339 7 7 0 2.693661 12.620103 4.554214 8 7 0 -0.489477 7.380933 6.490351 9 7 0 3.765174 4.212894 11.971174 10 6 0 3.042573 11.805256 5.581960 11 6 0 1.470609 12.207281 4.271779 12 6 0 -0.110446 10.433804 5.115695 13 6 0 -0.055378 9.193668 4.183585 14 6 0 -1.352717 8.342375 4.378587 15 6 0 -1.365407 7.118360 3.455845 16 6 0 -1.475686 7.893887 5.808073 17 6 0 -2.183915 7.277339 8.050175 18 6 0 -0.864557 7.032010 7.769081 19 6 0 2.980335 4.693043 11.260705 20 6 0 0.123025 6.437690 8.679483 21 6 0 -0.115283 6.360974 10.059324 22 6 0 0.815506 5.787413 10.908885 23 6 0 2.015227 5.282796 10.387686 24 6 0 2.268793 5.360785 9.012038 25 6 0 1.328247 5.933704 8.171152 26 6 0 0.068229 9.646935 2.734247 27 6 0 1.184636 9.290387 1.977405 28 6 0 1.298771 9.721230 0.664970 29 6 0 0.334487 10.506832 0.054046 30 6 0 -0.784006 10.869550 0.796804 31 6 0 -0.896213 10.438665 2.108268 32 1 0 3.999151 11.859990 6.084385 33 1 0 0.817735 12.603249 3.506349 34 1 0 0.899806 7.981508 5.328989 35 1 0 -2.211590 8.976509 4.141971 36 1 0 -2.733924 7.069904 8.956931 37 1 0 -1.029168 6.767820 10.479558 38 1 0 0.623829 5.735003 11.975148 39 1 0 3.197274 4.970183 8.609486 40 1 0 1.519186 5.987864 7.105238 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457841 10.824858 -0.975039 43 1 0 -1.571152 11.482235 0.371395 44 1 0 -0.941238 11.084636 4.838253 45 1 0 -0.252088 10.109414 6.148105 46 1 0 -0.484088 6.498934 3.637847 47 1 0 -2.259486 6.516005 3.635504 48 1 0 -1.365074 7.426618 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880612 5.595562 2.843477 0.000000 6 N 5.929239 5.180977 6.188518 3.081975 1.348521 7 N 7.626368 5.322561 5.638303 4.493417 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342942 12.683797 13.138456 9.005815 10.160651 10 C 7.209980 5.840111 6.162426 4.059591 2.080916 11 C 6.591071 4.015305 5.244012 3.806211 1.344607 12 C 4.083913 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712598 3.806516 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333103 9.520158 4.973995 5.918812 18 C 2.540691 6.346390 8.771075 4.069493 5.336442 19 C 8.183347 11.567881 12.239158 7.971786 9.161696 20 C 3.979761 7.629692 9.468515 4.746037 6.046893 21 C 4.695408 8.721523 10.825980 6.070219 7.045362 22 C 6.069392 9.946158 11.621581 6.956295 7.953970 23 C 6.759370 10.210739 11.200748 6.758592 7.995048 24 C 6.292597 9.301525 9.895120 5.600529 7.130602 25 C 4.977809 7.982471 8.958211 4.462498 6.107451 26 C 5.260605 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621794 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671297 29 C 7.834918 3.615025 2.350759 4.945468 5.144010 30 C 6.921814 2.342287 3.607605 4.795734 4.706058 31 C 5.601524 1.352775 4.066060 3.684372 3.676237 32 H 7.996721 6.915248 6.805629 4.783537 3.123007 33 H 6.773484 3.408126 5.051747 4.296233 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237393 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447842 7.243666 10.599967 6.037768 6.842581 37 H 4.419285 8.733937 11.357558 6.574311 7.300237 38 H 6.766168 10.809406 12.671110 7.978630 8.805120 39 H 7.118209 9.740341 9.732076 5.787306 7.455023 40 H 4.921868 7.361152 7.946767 3.611238 5.605533 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112973 43 H 7.363311 2.554621 4.507585 5.765148 5.436248 44 H 4.147547 2.310565 6.148625 3.359227 2.072243 45 H 3.493722 3.840095 6.765680 2.719871 2.043210 46 H 4.204661 4.648918 5.471703 2.621515 5.175840 47 H 3.462405 4.386881 6.570149 3.939622 5.954463 48 H 4.608776 3.468555 4.877590 3.357379 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428833 0.000000 9 N 9.174322 11.262354 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949280 0.000000 11 C 2.201494 1.321381 5.661946 11.333841 2.085490 12 C 2.431347 3.599747 3.369475 10.035823 3.469843 13 C 3.294094 4.408519 2.965741 10.002563 4.286391 14 C 4.605999 5.890924 2.475703 10.044542 5.723481 15 C 5.733887 6.924711 3.169295 10.357385 6.776257 16 C 4.709290 6.425943 1.304314 8.888202 5.980351 17 C 6.026523 8.034776 2.305407 7.756077 7.342363 18 C 5.239039 7.363632 1.377528 6.858529 6.544696 19 C 8.241499 10.387372 6.482332 1.162447 9.101407 20 C 5.627295 7.864366 2.461131 5.389824 6.850487 21 C 6.544130 8.796198 3.730671 4.829841 7.723927 22 C 7.267419 9.518139 4.875011 3.508292 8.339689 23 C 7.187717 9.398178 5.085758 2.591224 8.166574 24 C 6.361110 8.529385 4.248288 3.509031 7.341347 25 C 5.528339 7.723634 2.867696 4.831147 6.642134 26 C 4.020016 4.364047 4.422004 11.336535 4.649144 27 C 4.392764 4.472595 5.178354 11.502849 4.771720 28 C 5.477255 5.047317 6.527625 12.816207 5.617900 29 C 6.168892 5.503011 7.202513 13.906877 6.291063 30 C 5.910142 5.410798 6.683837 13.779429 6.198062 31 C 4.904454 4.860917 5.358900 12.560481 5.426614 32 H 2.100158 2.150233 6.354097 9.653347 1.081882 33 H 3.230262 2.148815 6.155133 12.277570 3.145609 34 H 3.250703 5.033364 1.907763 8.156679 4.390501 35 H 5.082882 6.124313 3.320606 10.941214 6.138535 36 H 6.896282 8.924534 3.349373 7.712746 8.196457 37 H 6.916019 9.122410 4.071970 5.633674 8.120425 38 H 8.100651 10.332429 5.833655 3.490685 9.141726 39 H 6.617818 8.672955 4.888208 3.492413 7.477170 40 H 5.113194 7.202341 2.520606 5.645557 6.203478 41 H 4.183813 4.542650 4.921152 10.694483 4.576748 42 H 7.116274 6.228518 8.275873 14.908419 7.115916 43 H 6.706922 6.081064 7.445289 14.692671 6.967122 44 H 3.259192 3.956113 4.080555 10.965843 4.116205 45 H 2.519574 4.185867 2.760090 9.209532 3.748492 46 H 5.634116 6.957480 2.985754 9.629462 6.661379 47 H 6.633650 7.914399 3.468600 10.539651 7.738004 48 H 6.077371 6.932107 4.175957 11.318647 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379094 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882674 3.914358 2.559822 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206674 4.782647 4.811809 3.912256 4.669379 18 C 6.668400 4.379651 4.264190 3.667535 4.343077 19 C 10.372470 8.959375 8.919462 8.913839 9.256537 20 C 7.384580 5.359479 5.276395 4.929843 5.474042 21 C 8.377950 6.405266 6.523193 6.142310 6.763312 22 C 9.257162 7.483808 7.588852 7.339879 7.878808 23 C 9.254697 7.671066 7.620577 7.537463 7.927698 24 C 8.365504 6.824792 6.588377 6.593488 6.867879 25 C 7.388040 5.626415 5.333148 5.231903 5.558174 26 C 3.299401 2.514435 1.523585 2.534723 2.994947 27 C 3.722123 3.582388 2.532631 3.619746 3.661448 28 C 4.383954 4.722564 3.806927 4.766821 4.654219 29 C 4.687384 5.081692 4.350803 5.121834 5.093488 30 C 4.352961 4.392765 3.848346 4.420318 4.634647 31 C 3.662052 3.108387 2.562023 3.123647 3.613936 32 H 3.130444 4.456586 5.211672 6.627659 7.626976 33 H 1.081165 2.856223 3.584162 4.860731 5.903615 34 H 4.393252 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125355 5.740518 5.871100 4.948550 5.668963 37 H 8.623986 6.561593 6.817058 6.309180 7.040489 38 H 10.096996 8.346855 8.551733 8.271208 8.857159 39 H 8.612356 7.280023 6.928648 7.069272 7.210599 40 H 6.834618 5.136182 4.614378 4.607188 4.787167 41 H 4.015243 3.823539 2.724450 3.859963 3.813354 42 H 5.519592 6.129675 5.434664 6.172694 6.057647 43 H 4.999099 5.073584 4.697649 5.095490 5.347857 44 H 2.719969 1.091225 2.188401 2.810801 4.221649 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066954 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707280 3.511177 2.170260 1.092926 48 H 5.862718 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762349 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282116 6.756337 27 C 4.868423 7.230355 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983878 8.545986 12.899220 9.539434 30 C 5.869056 8.214324 7.959011 12.720564 9.088494 31 C 4.527719 6.852621 6.606898 11.480719 7.760638 32 H 6.766104 7.943257 7.057142 8.899293 7.152638 33 H 5.721521 7.617190 7.213855 11.286197 8.078246 34 H 2.424905 4.172535 3.157306 7.094214 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825989 2.737691 2.728292 4.581594 2.162592 38 H 6.863058 5.066325 4.646345 2.673804 3.406756 39 H 6.183244 5.881581 4.632050 2.674478 3.407269 40 H 3.779526 4.033437 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894351 42 H 7.638045 10.050784 9.622581 13.916737 10.609860 43 H 6.514816 8.776121 8.661960 13.615662 9.866205 44 H 3.377435 5.133829 5.001941 9.873150 6.122239 45 H 2.553698 3.920520 3.531728 8.119379 4.475505 46 H 2.763881 4.792073 4.182824 8.565712 5.078428 47 H 2.689416 4.480475 4.393011 9.429878 5.578908 48 H 3.434330 5.703755 5.399354 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030441 9.070780 9.022840 7.913547 6.703407 27 C 8.694174 9.600960 9.353261 8.130389 7.046307 28 C 10.076942 10.983909 10.711872 9.467205 8.407674 29 C 10.839559 11.846174 11.700409 10.510422 9.369550 30 C 10.323213 11.429819 11.446945 10.351625 9.121688 31 C 8.969766 10.100247 10.178813 9.135872 7.874100 32 H 7.935231 8.383770 8.106407 7.335186 6.827092 33 H 9.098242 10.062464 10.118094 9.212571 8.154988 34 H 5.102216 5.996366 5.841030 4.723046 3.529157 35 H 6.800779 8.069992 8.397526 7.540878 6.166311 36 H 2.928333 4.248925 5.272120 5.286899 4.290644 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037404 8.658448 7.383509 6.400747 42 H 11.916875 12.912453 12.737795 11.527244 10.408352 43 H 11.054539 12.213347 12.313458 11.264015 10.001445 44 H 7.089060 8.246169 8.555597 7.777355 6.541473 45 H 5.419147 6.518012 6.812562 6.091505 4.901707 46 H 6.433538 7.420458 7.299718 6.144563 4.914762 47 H 6.774002 7.930226 8.086157 7.123690 5.812314 48 H 7.826131 8.928373 8.927829 7.816193 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619003 5.602825 6.421558 7.185110 7.198478 33 H 3.146060 3.667062 4.075643 4.067787 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024419 9.210166 37 H 8.335672 9.140616 10.510379 11.159349 10.518556 38 H 10.050182 10.625918 12.011065 12.843939 12.381477 39 H 8.135193 8.166968 9.449449 10.585159 10.568402 40 H 5.882146 6.108458 7.447393 8.458363 8.302524 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732840 5.438469 5.221471 47 H 4.004154 4.723184 5.635489 5.956697 5.402649 48 H 2.662883 3.187416 3.923984 4.232597 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464848 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431291 5.021871 4.968827 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850472 8.748185 8.540552 5.215073 5.204980 37 H 9.141732 8.398317 9.278412 5.632259 6.814795 38 H 11.035864 9.143815 10.905548 7.020996 8.938995 39 H 9.430099 7.381639 9.485142 5.010798 8.078684 40 H 7.114316 6.455558 7.563555 2.741042 5.624201 41 H 3.368866 5.263978 4.229919 3.170421 4.520193 42 H 3.389600 7.965416 4.834774 6.929699 6.060202 43 H 2.135722 7.988068 4.097730 6.552744 4.572315 44 H 2.805730 5.153782 2.678458 3.641383 2.557890 45 H 4.104094 4.598001 3.787164 2.554564 3.024516 46 H 4.246285 7.404452 6.242972 2.640672 3.062152 47 H 4.424729 8.586369 6.822061 3.872559 2.512545 48 H 3.062970 7.870792 5.724482 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305611 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301481 4.958980 4.305259 0.000000 40 H 4.763247 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802582 10.084127 7.318141 5.417759 42 H 11.087428 12.242489 13.915514 11.560486 9.477017 43 H 9.722764 11.166665 13.133762 11.533033 9.224042 44 H 6.024558 7.104009 9.055567 8.290719 6.096720 45 H 4.825726 5.525539 7.338742 6.660945 4.587013 46 H 5.803483 6.868654 8.445215 6.372338 4.036967 47 H 5.371171 6.958316 8.858506 7.543625 5.157165 48 H 6.700472 8.105882 9.917541 8.081708 5.697186 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528542 0.000000 45 H 4.562661 7.194098 6.082347 1.772484 0.000000 46 H 3.490579 6.393713 6.056790 4.762207 4.403497 47 H 4.891595 6.870749 5.982613 4.904770 4.822385 48 H 3.550471 5.129569 4.542701 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693503483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000008 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000486 0.000000179 2 9 0.000000348 0.000000989 0.000000583 3 9 -0.000000236 0.000000557 0.000000007 4 8 -0.000000037 0.000000049 -0.000000093 5 7 0.000000661 -0.000000114 0.000000484 6 7 0.000000488 -0.000000455 0.000000335 7 7 0.000000814 -0.000000359 0.000000534 8 7 -0.000000061 -0.000000133 0.000000031 9 7 -0.000000383 -0.000001977 -0.000000995 10 6 0.000000731 -0.000000646 0.000000416 11 6 0.000000607 -0.000000029 0.000000552 12 6 0.000000461 0.000000241 0.000000339 13 6 0.000000024 0.000000281 0.000000169 14 6 -0.000000111 0.000000544 0.000000047 15 6 -0.000000484 0.000000786 -0.000000106 16 6 -0.000000304 0.000000364 0.000000042 17 6 0.000000006 0.000000034 -0.000000128 18 6 -0.000000077 -0.000000129 -0.000000193 19 6 -0.000000405 -0.000001632 -0.000000912 20 6 -0.000000239 -0.000000524 -0.000000430 21 6 -0.000000143 -0.000000748 -0.000000451 22 6 -0.000000311 -0.000001059 -0.000000484 23 6 -0.000000264 -0.000001314 -0.000000702 24 6 -0.000000405 -0.000001068 -0.000000843 25 6 -0.000000454 -0.000000661 -0.000000542 26 6 0.000000018 0.000000569 0.000000212 27 6 -0.000000035 0.000000417 0.000000048 28 6 -0.000000120 0.000000712 0.000000093 29 6 0.000000039 0.000000992 0.000000397 30 6 0.000000172 0.000001088 0.000000566 31 6 0.000000036 0.000000951 0.000000373 32 1 0.000000803 -0.000000926 0.000000344 33 1 0.000000767 0.000000256 0.000000737 34 1 -0.000000134 -0.000000152 -0.000000089 35 1 0.000000008 0.000000817 0.000000273 36 1 -0.000000072 0.000000037 -0.000000056 37 1 0.000000017 -0.000000646 -0.000000214 38 1 -0.000000115 -0.000001267 -0.000000523 39 1 -0.000000529 -0.000001194 -0.000000865 40 1 -0.000000409 -0.000000563 -0.000000531 41 1 -0.000000206 0.000000190 -0.000000078 42 1 0.000000016 0.000001155 0.000000418 43 1 0.000000275 0.000001347 0.000000691 44 1 0.000000464 0.000000380 0.000000595 45 1 0.000000407 0.000000003 0.000000334 46 1 -0.000000549 0.000000509 -0.000000300 47 1 -0.000000569 0.000000901 -0.000000175 48 1 -0.000000467 0.000000940 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000035 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.36D-11 DEPred=-6.34D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.68637553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 -0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 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0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56238 0.00000 0.00000 -0.00000 -0.00000 -1.56238 D15 2.57520 0.00000 0.00000 -0.00001 -0.00001 2.57520 D16 0.53495 -0.00000 0.00000 -0.00001 -0.00001 0.53495 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60676 -0.00000 0.00000 -0.00001 -0.00001 -0.60677 D19 -2.64701 -0.00000 0.00000 -0.00001 -0.00001 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.220056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964428 7.976205 6.694760 2 9 0 -1.996081 10.814601 2.800347 3 9 0 2.385670 9.362125 -0.037220 4 8 0 1.081141 8.426673 4.478194 5 7 0 1.112119 11.203147 5.091040 6 7 0 2.121028 10.930777 5.943346 7 7 0 2.693681 12.620078 4.554215 8 7 0 -0.489480 7.380934 6.490350 9 7 0 3.765186 4.212930 11.971182 10 6 0 3.042585 11.805233 5.581965 11 6 0 1.470626 12.207265 4.271779 12 6 0 -0.110442 10.433800 5.115698 13 6 0 -0.055380 9.193666 4.183585 14 6 0 -1.352722 8.342377 4.378586 15 6 0 -1.365417 7.118365 3.455840 16 6 0 -1.475691 7.893884 5.808071 17 6 0 -2.183922 7.277322 8.050168 18 6 0 -0.864561 7.032004 7.769078 19 6 0 2.980343 4.693070 11.260710 20 6 0 0.123023 6.437691 8.679481 21 6 0 -0.115294 6.360960 10.059320 22 6 0 0.815498 5.787407 10.908883 23 6 0 2.015232 5.282813 10.387688 24 6 0 2.268806 5.360817 9.012043 25 6 0 1.328256 5.933728 8.171154 26 6 0 0.068226 9.646935 2.734247 27 6 0 1.184629 9.290384 1.977402 28 6 0 1.298765 9.721229 0.664968 29 6 0 0.334483 10.506839 0.054048 30 6 0 -0.784007 10.869560 0.796808 31 6 0 -0.896214 10.438672 2.108272 32 1 0 3.999162 11.859961 6.084392 33 1 0 0.817757 12.603235 3.506347 34 1 0 0.899803 7.981503 5.328985 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733932 7.069882 8.956921 37 1 0 -1.029188 6.767788 10.479550 38 1 0 0.623815 5.734986 11.975145 39 1 0 3.197296 4.970233 8.609494 40 1 0 1.519203 5.987899 7.105243 41 1 0 1.957969 8.676785 2.422367 42 1 0 0.457837 10.824866 -0.975037 43 1 0 -1.571150 11.482250 0.371403 44 1 0 -0.941232 11.084637 4.838258 45 1 0 -0.252085 10.109409 6.148107 46 1 0 -0.484099 6.498937 3.637839 47 1 0 -2.259497 6.516011 3.635499 48 1 0 -1.365086 7.426626 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634945 4.241069 4.792267 0.000000 5 N 5.440892 3.880612 5.595564 2.843474 0.000000 6 N 5.929248 5.180978 6.188527 3.081976 1.348521 7 N 7.626381 5.322563 5.638298 4.493408 2.190254 8 N 2.553723 5.260802 7.402754 2.758477 4.374071 9 N 9.342942 12.683788 13.138454 9.005809 10.160623 10 C 7.209991 5.840112 6.162431 4.059586 2.080916 11 C 6.591086 4.015307 5.244006 3.806203 1.344607 12 C 4.083926 3.010232 5.825085 2.419678 1.444700 13 C 4.031225 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712591 3.806517 5.595228 2.956776 5.049505 16 C 1.734743 4.224666 7.157741 2.930841 4.261703 17 C 1.713113 6.333107 9.520158 4.973997 5.918819 18 C 2.540692 6.346390 8.771074 4.069494 5.336439 19 C 8.183348 11.567873 12.239156 7.971781 9.161670 20 C 3.979761 7.629690 9.468514 4.746036 6.046883 21 C 4.695407 8.721524 10.825984 6.070222 7.045362 22 C 6.069392 9.946156 11.621584 6.956296 7.953963 23 C 6.759370 10.210733 11.200746 6.758588 7.995026 24 C 6.292598 9.301515 9.895114 5.600518 7.130568 25 C 4.977810 7.982463 8.958205 4.462488 6.107421 26 C 5.260608 2.372589 3.623905 2.357199 3.010976 27 C 6.418349 3.621795 2.346560 2.647766 3.654950 28 C 7.588038 4.075698 1.342902 4.032856 4.671299 29 C 7.834921 3.615025 2.350759 4.945468 5.144011 30 C 6.921818 2.342287 3.607605 4.795735 4.706059 31 C 5.601529 1.352775 4.066060 3.684373 3.676238 32 H 7.996731 6.915250 6.805636 4.783533 3.123007 33 H 6.773500 3.408127 5.051733 4.296222 2.134982 34 H 4.098493 4.775626 5.736730 0.977193 3.237389 35 H 2.843256 2.285819 6.224883 3.355214 4.111651 36 H 2.447841 7.243670 10.599966 6.037770 6.842590 37 H 4.419284 8.733943 11.357565 6.574319 7.300250 38 H 6.766167 10.809406 12.671115 7.978634 8.805119 39 H 7.118210 9.740328 9.732066 5.787290 7.454978 40 H 4.921870 7.361142 7.946757 3.611219 5.605492 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112975 43 H 7.363316 2.554622 4.507585 5.765148 5.436249 44 H 4.147562 2.310565 6.148626 3.359228 2.072243 45 H 3.493737 3.840094 6.765681 2.719871 2.043210 46 H 4.204655 4.648918 5.471697 2.621515 5.175838 47 H 3.462393 4.386883 6.570145 3.939622 5.954463 48 H 4.608769 3.468556 4.877587 3.357380 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428823 0.000000 9 N 9.174287 11.262312 7.627447 0.000000 10 C 1.320809 1.357195 5.733678 9.949237 0.000000 11 C 2.201495 1.321381 5.661938 11.333808 2.085491 12 C 2.431347 3.599747 3.369470 10.035805 3.469843 13 C 3.294096 4.408515 2.965739 10.002556 4.286390 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733888 6.924706 3.169300 10.357398 6.776254 16 C 4.709289 6.425942 1.304314 8.888203 5.980350 17 C 6.026527 8.034783 2.305407 7.756077 7.342368 18 C 5.239034 7.363627 1.377528 6.858529 6.544690 19 C 8.241467 10.387334 6.482332 1.162447 9.101367 20 C 5.627280 7.864351 2.461130 5.389824 6.850471 21 C 6.544128 8.796197 3.730671 4.829842 7.723924 22 C 7.267409 9.518129 4.875011 3.508292 8.339676 23 C 7.187689 9.398147 5.085758 2.591224 8.166541 24 C 6.361069 8.529339 4.248288 3.509031 7.341298 25 C 5.528302 7.723595 2.867695 4.831147 6.642093 26 C 4.020020 4.364044 4.422003 11.336529 4.649146 27 C 4.392772 4.472591 5.178353 11.502845 4.771723 28 C 5.477262 5.047313 6.527624 12.816204 5.617904 29 C 6.168898 5.503009 7.202512 13.906872 6.291067 30 C 5.910146 5.410798 6.683836 13.779423 6.198065 31 C 4.904458 4.860917 5.358899 12.560474 5.426617 32 H 2.100158 2.150233 6.354085 9.653296 1.081882 33 H 3.230263 2.148814 6.155125 12.277540 3.145610 34 H 3.250700 5.033354 1.907762 8.156674 4.390493 35 H 5.082882 6.124313 3.320606 10.941212 6.138534 36 H 6.896288 8.924544 3.349372 7.712748 8.196464 37 H 6.916032 9.122426 4.071972 5.633674 8.120439 38 H 8.100648 10.332427 5.833656 3.490685 9.141722 39 H 6.617763 8.672891 4.888207 3.492413 7.477104 40 H 5.113144 7.202288 2.520605 5.645557 6.203422 41 H 4.183822 4.542644 4.921151 10.694480 4.576750 42 H 7.116280 6.228516 8.275873 14.908415 7.115920 43 H 6.706926 6.081065 7.445288 14.692664 6.967125 44 H 3.259191 3.956116 4.080552 10.965825 4.116206 45 H 2.519571 4.185868 2.760083 9.209513 3.748491 46 H 5.634116 6.957471 2.985761 9.629478 6.661374 47 H 6.633650 7.914395 3.468605 10.539667 7.738001 48 H 6.077373 6.932102 4.175961 11.318659 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519062 1.503228 2.479230 17 C 7.206683 4.782655 4.811812 3.912256 4.669376 18 C 6.668397 4.379650 4.264190 3.667535 4.343079 19 C 10.372441 8.959359 8.919456 8.913839 9.256548 20 C 7.384568 5.359473 5.276392 4.929843 5.474048 21 C 8.377950 6.405268 6.523195 6.142311 6.763314 22 C 9.257155 7.483805 7.588852 7.339880 7.878813 23 C 9.254673 7.671052 7.620571 7.537464 7.927708 24 C 8.365467 6.824770 6.588367 6.593488 6.867892 25 C 7.388008 5.626395 5.333138 5.231903 5.558186 26 C 3.299397 2.514436 1.523585 2.534723 2.994945 27 C 3.722117 3.582389 2.532631 3.619745 3.661445 28 C 4.383948 4.722565 3.806927 4.766820 4.654216 29 C 4.687380 5.081692 4.350804 5.121834 5.093486 30 C 4.352958 4.392765 3.848346 4.420319 4.634647 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211671 6.627657 7.626974 33 H 1.081165 2.856223 3.584157 4.860729 5.903609 34 H 4.393243 2.660798 1.921889 2.471307 3.063478 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125366 5.740527 5.871103 4.948550 5.668958 37 H 8.624002 6.561605 6.817065 6.309182 7.040488 38 H 10.096996 8.346856 8.551736 8.271209 8.857163 39 H 8.612304 7.279994 6.928633 7.069272 7.210615 40 H 6.834573 5.136153 4.614363 4.607188 4.787184 41 H 4.015236 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129675 5.434664 6.172694 6.057646 43 H 4.999098 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732217 4.175423 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025828 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772267 2.451103 2.423350 23 C 6.322747 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860734 6.240694 5.749564 10.282110 6.756335 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869057 8.214326 7.959011 12.720558 9.088492 31 C 4.527720 6.852624 6.606899 11.480713 7.760637 32 H 6.766102 7.943261 7.057134 8.899247 7.152619 33 H 5.721523 7.617200 7.213853 11.286170 8.078237 34 H 2.424906 4.172537 3.157306 7.094209 3.769955 35 H 2.118849 4.261691 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737688 2.728292 4.581594 2.162592 38 H 6.863058 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779527 4.033439 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050785 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615656 9.866203 44 H 3.377438 5.133838 5.001941 9.873134 6.122233 45 H 2.553701 3.920529 3.531727 8.119361 4.475497 46 H 2.763881 4.792070 4.182828 8.565728 5.078435 47 H 2.689415 4.480469 4.393013 9.429893 5.578914 48 H 3.434330 5.703751 5.399356 10.234006 6.521544 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030443 9.070781 9.022836 7.913538 6.703398 27 C 8.694177 9.600961 9.353258 8.130381 7.046299 28 C 10.076945 10.983911 10.711870 9.467198 8.407667 29 C 10.839561 11.846175 11.700406 10.510415 9.369544 30 C 10.323215 11.429818 11.446941 10.351618 9.121681 31 C 8.969768 10.100247 10.178808 9.135864 7.874092 32 H 7.935226 8.383755 8.106369 7.335131 6.827046 33 H 9.098244 10.062458 10.118072 9.212537 8.154959 34 H 5.102220 5.996368 5.841026 4.723037 3.529147 35 H 6.800778 8.069991 8.397525 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658445 7.383501 6.400739 42 H 11.916877 12.912454 12.737792 11.527237 10.408346 43 H 11.054541 12.213346 12.313453 11.264007 10.001439 44 H 7.089061 8.246165 8.555583 7.777334 6.541455 45 H 5.419148 6.518008 6.812547 6.091481 4.901684 46 H 6.433543 7.420466 7.299732 6.144581 4.914778 47 H 6.774003 7.930231 8.086169 7.123708 5.812331 48 H 7.826134 8.928379 8.927839 7.816206 6.534742 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619005 5.602829 6.421564 7.185115 7.198482 33 H 3.146052 3.667049 4.075630 4.067776 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039579 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335679 9.140624 10.510386 11.159355 10.518562 38 H 10.050185 10.625922 12.011070 12.843942 12.381479 39 H 8.135180 8.166956 9.449438 10.585148 10.568391 40 H 5.882133 6.108445 7.447382 8.458353 8.302514 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651558 4.732835 5.438466 5.221469 47 H 4.004152 4.723180 5.635486 5.956696 5.402650 48 H 2.662882 3.187413 3.923982 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464851 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021863 4.968818 0.000000 35 H 2.829146 7.117635 4.768027 3.475604 0.000000 36 H 7.850475 8.748191 8.540565 5.215075 5.204980 37 H 9.141738 8.398331 9.278428 5.632267 6.814796 38 H 11.035865 9.143810 10.905549 7.021000 8.938994 39 H 9.430086 7.381564 9.485095 5.010784 8.078682 40 H 7.114305 6.455498 7.563515 2.741023 5.624200 41 H 3.368866 5.263983 4.229906 3.170420 4.520191 42 H 3.389600 7.965422 4.834763 6.929700 6.060202 43 H 2.135722 7.988072 4.097726 6.552745 4.572317 44 H 2.805730 5.153782 2.678464 3.641382 2.557892 45 H 4.104093 4.597999 3.787166 2.554562 3.024515 46 H 4.246284 7.404447 6.242962 2.640675 3.062152 47 H 4.424729 8.586367 6.822057 3.872561 2.512546 48 H 3.062970 7.870791 5.724474 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305605 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084132 7.318128 5.417745 42 H 11.087429 12.242495 13.915517 11.560475 9.477007 43 H 9.722767 11.166671 13.133764 11.533022 9.224033 44 H 6.024568 7.104020 9.055567 8.290691 6.096696 45 H 4.825736 5.525552 7.338743 6.660914 4.586983 46 H 5.803479 6.868655 8.445221 6.372359 4.036988 47 H 5.371163 6.958311 8.858508 7.543649 5.157189 48 H 6.700468 8.105882 9.917545 8.081723 5.697201 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490572 6.393710 6.056789 4.762208 4.403497 47 H 4.891590 6.870748 5.982615 4.904772 4.822386 48 H 3.550467 5.129567 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9698063035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000004 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 309. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 309. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000490 0.000000128 2 9 0.000000282 0.000000988 0.000000595 3 9 -0.000000227 0.000000576 -0.000000006 4 8 -0.000000126 0.000000000 -0.000000065 5 7 0.000000494 -0.000000096 0.000000425 6 7 0.000000583 -0.000000536 0.000000281 7 7 0.000000823 -0.000000351 0.000000641 8 7 -0.000000251 0.000000106 -0.000000343 9 7 -0.000000470 -0.000001942 -0.000001072 10 6 0.000000734 -0.000000529 0.000000344 11 6 0.000000799 -0.000000017 0.000000606 12 6 0.000000358 0.000000114 0.000000428 13 6 0.000000029 0.000000309 0.000000127 14 6 -0.000000131 0.000000574 0.000000146 15 6 -0.000000448 0.000000717 -0.000000153 16 6 -0.000000004 0.000000334 -0.000000035 17 6 -0.000000184 0.000000123 0.000000031 18 6 -0.000000225 -0.000000207 -0.000000142 19 6 -0.000000510 -0.000001580 -0.000001004 20 6 -0.000000188 -0.000000563 -0.000000323 21 6 -0.000000101 -0.000000755 -0.000000238 22 6 -0.000000029 -0.000001159 -0.000000604 23 6 -0.000000332 -0.000001282 -0.000000701 24 6 -0.000000443 -0.000001098 -0.000000567 25 6 -0.000000237 -0.000000785 -0.000000565 26 6 0.000000064 0.000000563 0.000000218 27 6 -0.000000141 0.000000488 0.000000108 28 6 -0.000000080 0.000000641 0.000000193 29 6 0.000000009 0.000001002 0.000000337 30 6 0.000000148 0.000001108 0.000000494 31 6 0.000000236 0.000000851 0.000000515 32 1 0.000000745 -0.000000907 0.000000336 33 1 0.000000728 0.000000251 0.000000712 34 1 -0.000000128 -0.000000064 -0.000000175 35 1 0.000000005 0.000000774 0.000000285 36 1 -0.000000038 0.000000015 -0.000000010 37 1 -0.000000020 -0.000000594 -0.000000224 38 1 -0.000000119 -0.000001242 -0.000000561 39 1 -0.000000570 -0.000001219 -0.000000884 40 1 -0.000000451 -0.000000569 -0.000000593 41 1 -0.000000191 0.000000222 -0.000000104 42 1 0.000000016 0.000001160 0.000000406 43 1 0.000000248 0.000001353 0.000000681 44 1 0.000000541 0.000000400 0.000000546 45 1 0.000000388 0.000000002 0.000000344 46 1 -0.000000595 0.000000512 -0.000000321 47 1 -0.000000573 0.000000900 -0.000000177 48 1 -0.000000469 0.000000920 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000048 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 4.82D-11 DEPred=-4.22D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.34356701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.488442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964417 7.976227 6.694767 2 9 0 -1.996085 10.814585 2.800338 3 9 0 2.385688 9.362138 -0.037210 4 8 0 1.081147 8.426679 4.478198 5 7 0 1.112106 11.203161 5.091035 6 7 0 2.121023 10.930796 5.943332 7 7 0 2.693645 12.620119 4.554216 8 7 0 -0.489476 7.380929 6.490350 9 7 0 3.765169 4.212881 11.971172 10 6 0 3.042566 11.805268 5.581956 11 6 0 1.470594 12.207292 4.271783 12 6 0 -0.110448 10.433802 5.115696 13 6 0 -0.055376 9.193667 4.183585 14 6 0 -1.352715 8.342372 4.378585 15 6 0 -1.365400 7.118355 3.455844 16 6 0 -1.475684 7.893885 5.808072 17 6 0 -2.183912 7.277345 8.050177 18 6 0 -0.864555 7.032011 7.769081 19 6 0 2.980331 4.693032 11.260704 20 6 0 0.123026 6.437689 8.679483 21 6 0 -0.115271 6.360996 10.059327 22 6 0 0.815516 5.787432 10.908888 23 6 0 2.015224 5.282789 10.387685 24 6 0 2.268780 5.360755 9.012033 25 6 0 1.328235 5.933678 8.171148 26 6 0 0.068232 9.646935 2.734247 27 6 0 1.184641 9.290391 1.977408 28 6 0 1.298777 9.721234 0.664973 29 6 0 0.334491 10.506834 0.054047 30 6 0 -0.784004 10.869548 0.796803 31 6 0 -0.896212 10.438662 2.108268 32 1 0 3.999146 11.860004 6.084378 33 1 0 0.817715 12.603261 3.506359 34 1 0 0.899808 7.981507 5.328989 35 1 0 -2.211588 8.976503 4.141968 36 1 0 -2.733920 7.069913 8.956934 37 1 0 -1.029145 6.767864 10.479563 38 1 0 0.623849 5.735040 11.975154 39 1 0 3.197251 4.970132 8.609479 40 1 0 1.519166 5.987820 7.105232 41 1 0 1.957984 8.676799 2.422376 42 1 0 0.457846 10.824860 -0.975037 43 1 0 -1.571151 11.482231 0.371393 44 1 0 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6.333100 9.520159 4.973993 5.918807 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567883 12.239158 7.971787 9.161705 20 C 3.979761 7.629692 9.468515 4.746037 6.046896 21 C 4.695409 8.721516 10.825974 6.070211 7.045348 22 C 6.069393 9.946153 11.621576 6.956289 7.953961 23 C 6.759369 10.210740 11.200748 6.758593 7.995056 24 C 6.292596 9.301532 9.895127 5.600538 7.130626 25 C 4.977807 7.982478 8.958219 4.462509 6.107475 26 C 5.260602 2.372589 3.623905 2.357199 3.010974 27 C 6.418347 3.621794 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834917 3.615025 2.350759 4.945468 5.144007 30 C 6.921812 2.342287 3.607605 4.795734 4.706055 31 C 5.601521 1.352775 4.066060 3.684372 3.676234 32 H 7.996718 6.915245 6.805616 4.783539 3.123007 33 H 6.773471 3.408122 5.051762 4.296243 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237398 35 H 2.843253 2.285817 6.224884 3.355214 4.111651 36 H 2.447842 7.243662 10.599967 6.037766 6.842574 37 H 4.419287 8.733924 11.357546 6.574297 7.300208 38 H 6.766169 10.809397 12.671101 7.978620 8.805102 39 H 7.118207 9.740353 9.732090 5.787321 7.455060 40 H 4.921865 7.361166 7.946783 3.611260 5.605574 41 H 6.555468 4.510836 2.588857 2.248957 3.770909 42 H 8.868624 4.502815 2.595313 5.989788 6.112970 43 H 7.363308 2.554621 4.507585 5.765148 5.436245 44 H 4.147535 2.310566 6.148625 3.359227 2.072242 45 H 3.493715 3.840097 6.765679 2.719871 2.043210 46 H 4.204666 4.648919 5.471708 2.621515 5.175842 47 H 3.462413 4.386880 6.570152 3.939622 5.954464 48 H 4.608780 3.468556 4.877593 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440212 6.428840 0.000000 9 N 9.174336 11.262374 7.627447 0.000000 10 C 1.320809 1.357195 5.733696 9.949301 0.000000 11 C 2.201494 1.321381 5.661951 11.333855 2.085490 12 C 2.431347 3.599747 3.369476 10.035827 3.469843 13 C 3.294092 4.408522 2.965742 10.002565 4.286391 14 C 4.605999 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924715 3.169292 10.357381 6.776257 16 C 4.709291 6.425944 1.304313 8.888202 5.980353 17 C 6.026521 8.034771 2.305408 7.756076 7.342361 18 C 5.239042 7.363634 1.377528 6.858528 6.544700 19 C 8.241513 10.387390 6.482331 1.162447 9.101425 20 C 5.627301 7.864372 2.461131 5.389823 6.850496 21 C 6.544119 8.796186 3.730669 4.829841 7.723916 22 C 7.267412 9.518132 4.875009 3.508292 8.339683 23 C 7.187729 9.398193 5.085758 2.591224 8.166590 24 C 6.361141 8.529421 4.248290 3.509031 7.341384 25 C 5.528369 7.723667 2.867698 4.831146 6.642169 26 C 4.020010 4.364047 4.422005 11.336537 4.649141 27 C 4.392756 4.472598 5.178355 11.502850 4.771715 28 C 5.477245 5.047317 6.527626 12.816208 5.617893 29 C 6.168883 5.503009 7.202513 13.906879 6.291055 30 C 5.910135 5.410794 6.683837 13.779431 6.198056 31 C 4.904450 4.860915 5.358900 12.560482 5.426609 32 H 2.100159 2.150233 6.354105 9.653372 1.081882 33 H 3.230262 2.148815 6.155136 12.277583 3.145609 34 H 3.250706 5.033373 1.907764 8.156681 4.390507 35 H 5.082883 6.124312 3.320606 10.941214 6.138535 36 H 6.896280 8.924526 3.349373 7.712744 8.196453 37 H 6.915992 9.122379 4.071967 5.633674 8.120396 38 H 8.100634 10.332409 5.833653 3.490684 9.141708 39 H 6.617863 8.673009 4.888210 3.492413 7.477226 40 H 5.113242 7.202394 2.520610 5.645557 6.203532 41 H 4.183804 4.542655 4.921153 10.694485 4.576743 42 H 7.116264 6.228515 8.275874 14.908420 7.115907 43 H 6.706917 6.081059 7.445289 14.692673 6.967115 44 H 3.259193 3.956111 4.080554 10.965847 4.116205 45 H 2.519576 4.185867 2.760091 9.209535 3.748493 46 H 5.634114 6.957486 2.985751 9.629456 6.661381 47 H 6.633649 7.914402 3.468598 10.539646 7.738005 48 H 6.077367 6.932109 4.175955 11.318642 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882678 3.914358 2.559822 1.532915 0.000000 16 C 5.444834 2.965541 2.519060 1.503228 2.479231 17 C 7.206667 4.782641 4.811806 3.912257 4.669382 18 C 6.668400 4.379648 4.264189 3.667534 4.343077 19 C 10.372483 8.959379 8.919464 8.913838 9.256533 20 C 7.384584 5.359478 5.276394 4.929842 5.474041 21 C 8.377936 6.405253 6.523186 6.142308 6.763313 22 C 9.257154 7.483799 7.588846 7.339877 7.878808 23 C 9.254708 7.671068 7.620578 7.537462 7.927695 24 C 8.365533 6.824806 6.588386 6.593490 6.867872 25 C 7.388068 5.626430 5.333157 5.231905 5.558167 26 C 3.299404 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582387 2.532631 3.619747 3.661450 28 C 4.383958 4.722564 3.806927 4.766822 4.654222 29 C 4.687386 5.081692 4.350803 5.121835 5.093490 30 C 4.352960 4.392765 3.848346 4.420319 4.634649 31 C 3.662052 3.108388 2.562023 3.123647 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626977 33 H 1.081165 2.856222 3.584168 4.860733 5.903621 34 H 4.393261 2.660801 1.921889 2.471305 3.063474 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125345 5.740511 5.871097 4.948550 5.668967 37 H 8.623955 6.561568 6.817043 6.309176 7.040493 38 H 10.096976 8.346838 8.551724 8.271205 8.857161 39 H 8.612400 7.280047 6.928662 7.069275 7.210589 40 H 6.834663 5.136210 4.614396 4.607192 4.787156 41 H 4.015251 3.823538 2.724450 3.859964 3.813356 42 H 5.519593 6.129675 5.434664 6.172695 6.057649 43 H 4.999097 5.073585 4.697649 5.095490 5.347858 44 H 2.719966 1.091225 2.188400 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066961 4.219815 2.782663 2.168291 1.092490 47 H 6.834407 4.707280 3.511177 2.170260 1.092926 48 H 5.862722 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282117 6.756337 27 C 4.868423 7.230354 6.545454 10.513791 7.360893 28 C 6.122770 8.523084 7.898120 11.848205 8.740506 29 C 6.573663 8.983877 8.545985 12.899221 9.539434 30 C 5.869055 8.214322 7.959010 12.720565 9.088494 31 C 4.527718 6.852619 6.606897 11.480720 7.760638 32 H 6.766107 7.943257 7.057148 8.899316 7.152648 33 H 5.721520 7.617180 7.213853 11.286208 8.078248 34 H 2.424904 4.172534 3.157305 7.094215 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489616 1.080623 2.215164 6.603755 2.939188 37 H 4.825987 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406755 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779528 4.033433 2.685732 4.591233 2.151710 41 H 4.885281 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916738 10.609860 43 H 6.514815 8.776118 8.661958 13.615663 9.866204 44 H 3.377430 5.133819 5.001936 9.873152 6.122237 45 H 2.553697 3.920513 3.531724 8.119382 4.475504 46 H 2.763881 4.792075 4.182824 8.565707 5.078425 47 H 2.689417 4.480481 4.393012 9.429873 5.578907 48 H 3.434331 5.703757 5.399354 10.233990 6.521537 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022841 7.913555 6.703415 27 C 8.694167 9.600954 9.353262 8.130397 7.046315 28 C 10.076936 10.983904 10.711873 9.467212 8.407682 29 C 10.839552 11.846169 11.700410 10.510429 9.369558 30 C 10.323207 11.429813 11.446946 10.351633 9.121695 31 C 8.969759 10.100241 10.178813 9.135880 7.874107 32 H 7.935221 8.383766 8.106427 7.335228 6.827131 33 H 9.098227 10.062454 10.118103 9.212597 8.155013 34 H 5.102210 5.996361 5.841031 4.723054 3.529167 35 H 6.800777 8.069990 8.397526 7.540880 6.166314 36 H 2.928336 4.248927 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037398 8.658449 7.383518 6.400756 42 H 11.916868 12.912447 12.737796 11.527251 10.408359 43 H 11.054533 12.213341 12.313459 11.264022 10.001452 44 H 7.089045 8.246158 8.555598 7.777367 6.541486 45 H 5.419132 6.518001 6.812564 6.091519 4.901722 46 H 6.433539 7.420457 7.299713 6.144554 4.914753 47 H 6.774008 7.930230 8.086153 7.123679 5.812303 48 H 7.826132 8.928373 8.927825 7.816187 6.534725 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602817 6.421548 7.185099 7.198470 33 H 3.146069 3.667075 4.075657 4.067796 3.593460 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039581 4.996677 5.053269 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210164 37 H 8.335658 9.140604 10.510366 11.159336 10.518543 38 H 10.050173 10.625908 12.011056 12.843929 12.381467 39 H 8.135207 8.166982 9.449463 10.585172 10.568415 40 H 5.882163 6.108475 7.447408 8.458378 8.302538 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984975 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321366 3.651567 4.732844 5.438473 5.221474 47 H 4.004155 4.723186 5.635491 5.956699 5.402650 48 H 2.662884 3.187418 3.923987 4.232599 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094785 4.161744 0.000000 34 H 4.431292 5.021877 4.968836 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850469 8.748184 8.540540 5.215071 5.204980 37 H 9.141719 8.398289 9.278380 5.632247 6.814791 38 H 11.035854 9.143799 10.905527 7.020988 8.938992 39 H 9.430112 7.381701 9.485183 5.010812 8.078688 40 H 7.114330 6.455617 7.563596 2.741064 5.624205 41 H 3.368866 5.263971 4.229934 3.170420 4.520193 42 H 3.389600 7.965404 4.834783 6.929699 6.060202 43 H 2.135722 7.988060 4.097730 6.552744 4.572315 44 H 2.805731 5.153782 2.678454 3.641383 2.557889 45 H 4.104095 4.598002 3.787161 2.554564 3.024518 46 H 4.246287 7.404453 6.242981 2.640669 3.062152 47 H 4.424729 8.586370 6.822064 3.872558 2.512544 48 H 3.062972 7.870790 5.724488 3.738020 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802570 10.084117 7.318156 5.417777 42 H 11.087428 12.242477 13.915505 11.560498 9.477030 43 H 9.722761 11.166652 13.133753 11.533045 9.224055 44 H 6.024548 7.103983 9.055549 8.290740 6.096744 45 H 4.825718 5.525512 7.338725 6.660968 4.587042 46 H 5.803486 6.868658 8.445216 6.372325 4.036951 47 H 5.371178 6.958328 8.858513 7.543609 5.157146 48 H 6.700476 8.105885 9.917542 8.081699 5.697177 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984921 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490583 6.393717 6.056792 4.762206 4.403496 47 H 4.891597 6.870751 5.982613 4.904768 4.822386 48 H 3.550472 5.129571 4.542703 4.412414 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9692258468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000007 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 807. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3325 1964. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 0.000000474 0.000000201 2 9 0.000000320 0.000001003 0.000000601 3 9 -0.000000233 0.000000554 0.000000006 4 8 -0.000000066 0.000000049 -0.000000057 5 7 0.000000572 -0.000000165 0.000000474 6 7 0.000000507 -0.000000398 0.000000379 7 7 0.000000881 -0.000000387 0.000000557 8 7 0.000000030 -0.000000153 -0.000000026 9 7 -0.000000411 -0.000001972 -0.000001021 10 6 0.000000742 -0.000000628 0.000000381 11 6 0.000000607 -0.000000023 0.000000554 12 6 0.000000447 0.000000222 0.000000293 13 6 0.000000094 0.000000326 0.000000171 14 6 -0.000000100 0.000000503 0.000000056 15 6 -0.000000494 0.000000790 -0.000000107 16 6 -0.000000468 0.000000390 0.000000065 17 6 -0.000000027 0.000000050 -0.000000140 18 6 -0.000000120 -0.000000121 -0.000000154 19 6 -0.000000417 -0.000001603 -0.000000928 20 6 -0.000000216 -0.000000523 -0.000000478 21 6 -0.000000143 -0.000000758 -0.000000378 22 6 -0.000000239 -0.000001100 -0.000000513 23 6 -0.000000275 -0.000001313 -0.000000706 24 6 -0.000000413 -0.000001071 -0.000000734 25 6 -0.000000436 -0.000000656 -0.000000575 26 6 0.000000051 0.000000529 0.000000213 27 6 -0.000000078 0.000000430 0.000000072 28 6 -0.000000142 0.000000727 0.000000076 29 6 0.000000077 0.000000967 0.000000388 30 6 0.000000149 0.000001105 0.000000557 31 6 0.000000087 0.000000912 0.000000379 32 1 0.000000787 -0.000000933 0.000000341 33 1 0.000000759 0.000000269 0.000000725 34 1 -0.000000121 -0.000000136 -0.000000121 35 1 0.000000013 0.000000817 0.000000272 36 1 -0.000000084 0.000000038 -0.000000064 37 1 0.000000002 -0.000000653 -0.000000221 38 1 -0.000000130 -0.000001266 -0.000000532 39 1 -0.000000522 -0.000001187 -0.000000880 40 1 -0.000000404 -0.000000558 -0.000000532 41 1 -0.000000216 0.000000194 -0.000000077 42 1 0.000000011 0.000001159 0.000000421 43 1 0.000000267 0.000001354 0.000000684 44 1 0.000000488 0.000000382 0.000000635 45 1 0.000000417 0.000000004 0.000000313 46 1 -0.000000552 0.000000518 -0.000000300 47 1 -0.000000563 0.000000899 -0.000000180 48 1 -0.000000469 0.000000933 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000570 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 0.000000041 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.09D-11 DEPred=-1.49D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.20372438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 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D102 0.01488 0.00000 0.00000 0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.168720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976213 6.694763 2 9 0 -1.996083 10.814597 2.800343 3 9 0 2.385673 9.362126 -0.037217 4 8 0 1.081142 8.426676 4.478195 5 7 0 1.112116 11.203150 5.091039 6 7 0 2.121024 10.930783 5.943347 7 7 0 2.693677 12.620083 4.554215 8 7 0 -0.489480 7.380933 6.490350 9 7 0 3.765184 4.212918 11.971177 10 6 0 3.042580 11.805240 5.581967 11 6 0 1.470623 12.207268 4.271778 12 6 0 -0.110444 10.433802 5.115697 13 6 0 -0.055380 9.193667 4.183585 14 6 0 -1.352721 8.342377 4.378586 15 6 0 -1.365413 7.118363 3.455842 16 6 0 -1.475690 7.893885 5.808072 17 6 0 -2.183920 7.277330 8.050171 18 6 0 -0.864560 7.032007 7.769079 19 6 0 2.980342 4.693062 11.260707 20 6 0 0.123024 6.437691 8.679481 21 6 0 -0.115291 6.360963 10.059321 22 6 0 0.815501 5.787407 10.908883 23 6 0 2.015231 5.282808 10.387687 24 6 0 2.268803 5.360809 9.012040 25 6 0 1.328254 5.933722 8.171153 26 6 0 0.068227 9.646935 2.734247 27 6 0 1.184631 9.290385 1.977403 28 6 0 1.298767 9.721229 0.664968 29 6 0 0.334484 10.506836 0.054047 30 6 0 -0.784007 10.869556 0.796806 31 6 0 -0.896214 10.438669 2.108270 32 1 0 3.999157 11.859970 6.084395 33 1 0 0.817754 12.603236 3.506344 34 1 0 0.899803 7.981505 5.328987 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733929 7.069893 8.956926 37 1 0 -1.029182 6.767795 10.479553 38 1 0 0.623819 5.734988 11.975145 39 1 0 3.197290 4.970220 8.609490 40 1 0 1.519199 5.987891 7.105241 41 1 0 1.957972 8.676788 2.422369 42 1 0 0.457839 10.824862 -0.975038 43 1 0 -1.571151 11.482244 0.371399 44 1 0 -0.941234 11.084637 4.838255 45 1 0 -0.252087 10.109411 6.148106 46 1 0 -0.484095 6.498937 3.637842 47 1 0 -2.259493 6.516009 3.635502 48 1 0 -1.365083 7.426623 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440886 3.880613 5.595563 2.843474 0.000000 6 N 5.929242 5.180979 6.188528 3.081976 1.348521 7 N 7.626375 5.322564 5.638298 4.493408 2.190254 8 N 2.553723 5.260803 7.402754 2.758477 4.374073 9 N 9.342942 12.683790 13.138452 9.005809 10.160630 10 C 7.209984 5.840114 6.162431 4.059587 2.080916 11 C 6.591080 4.015308 5.244005 3.806203 1.344607 12 C 4.083920 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712594 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157742 2.930841 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336439 19 C 8.183348 11.567876 12.239154 7.971781 9.161676 20 C 3.979761 7.629691 9.468513 4.746036 6.046885 21 C 4.695407 8.721525 10.825982 6.070221 7.045362 22 C 6.069392 9.946158 11.621582 6.956295 7.953965 23 C 6.759371 10.210735 11.200745 6.758588 7.995032 24 C 6.292598 9.301518 9.895113 5.600520 7.130577 25 C 4.977810 7.982465 8.958205 4.462490 6.107428 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621795 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144012 30 C 6.921817 2.342287 3.607605 4.795735 4.706060 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996724 6.915251 6.805637 4.783534 3.123007 33 H 6.773495 3.408129 5.051732 4.296222 2.134982 34 H 4.098492 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419284 8.733943 11.357564 6.574317 7.300248 38 H 6.766167 10.809408 12.671113 7.978632 8.805120 39 H 7.118210 9.740331 9.732066 5.787293 7.454989 40 H 4.921870 7.361144 7.946758 3.611223 5.605502 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112975 43 H 7.363315 2.554622 4.507585 5.765148 5.436250 44 H 4.147556 2.310565 6.148625 3.359228 2.072243 45 H 3.493730 3.840094 6.765681 2.719871 2.043209 46 H 4.204658 4.648918 5.471699 2.621515 5.175838 47 H 3.462399 4.386882 6.570146 3.939622 5.954463 48 H 4.608772 3.468555 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174296 11.262321 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949246 0.000000 11 C 2.201495 1.321381 5.661940 11.333816 2.085491 12 C 2.431347 3.599747 3.369473 10.035811 3.469843 13 C 3.294096 4.408515 2.965740 10.002558 4.286390 14 C 4.605999 5.890921 2.475703 10.044541 5.723480 15 C 5.733888 6.924707 3.169297 10.357392 6.776255 16 C 4.709288 6.425941 1.304314 8.888202 5.980349 17 C 6.026522 8.034778 2.305407 7.756078 7.342363 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241475 10.387342 6.482331 1.162447 9.101376 20 C 5.627283 7.864353 2.461130 5.389824 6.850473 21 C 6.544127 8.796197 3.730672 4.829841 7.723924 22 C 7.267411 9.518131 4.875011 3.508292 8.339678 23 C 7.187696 9.398153 5.085758 2.591224 8.166548 24 C 6.361079 8.529349 4.248287 3.509031 7.341309 25 C 5.528310 7.723603 2.867695 4.831147 6.642101 26 C 4.020021 4.364044 4.422003 11.336530 4.649147 27 C 4.392772 4.472591 5.178353 11.502844 4.771724 28 C 5.477263 5.047313 6.527624 12.816203 5.617905 29 C 6.168899 5.503010 7.202512 13.906872 6.291068 30 C 5.910147 5.410800 6.683837 13.779424 6.198067 31 C 4.904459 4.860919 5.358899 12.560475 5.426618 32 H 2.100158 2.150233 6.354087 9.653307 1.081882 33 H 3.230263 2.148814 6.155128 12.277547 3.145610 34 H 3.250702 5.033355 1.907762 8.156675 4.390494 35 H 5.082882 6.124313 3.320606 10.941212 6.138534 36 H 6.896282 8.924538 3.349373 7.712748 8.196457 37 H 6.916027 9.122422 4.071972 5.633674 8.120434 38 H 8.100648 10.332427 5.833656 3.490685 9.141722 39 H 6.617777 8.672905 4.888207 3.492413 7.477120 40 H 5.113157 7.202298 2.520604 5.645557 6.203434 41 H 4.183822 4.542643 4.921151 10.694479 4.576750 42 H 7.116281 6.228517 8.275873 14.908414 7.115921 43 H 6.706927 6.081068 7.445289 14.692665 6.967127 44 H 3.259191 3.956116 4.080554 10.965832 4.116206 45 H 2.519571 4.185867 2.760087 9.209520 3.748490 46 H 5.634116 6.957472 2.985758 9.629472 6.661375 47 H 6.633650 7.914395 3.468602 10.539660 7.738002 48 H 6.077373 6.932103 4.175959 11.318654 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668397 4.379651 4.264190 3.667535 4.343078 19 C 10.372448 8.959364 8.919457 8.913839 9.256544 20 C 7.384571 5.359475 5.276392 4.929843 5.474045 21 C 8.377951 6.405269 6.523195 6.142311 6.763313 22 C 9.257157 7.483807 7.588852 7.339880 7.878811 23 C 9.254679 7.671057 7.620573 7.537463 7.927704 24 C 8.365475 6.824776 6.588369 6.593488 6.867887 25 C 7.388015 5.626400 5.333140 5.231902 5.558181 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722117 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350804 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211671 6.627658 7.626975 33 H 1.081165 2.856223 3.584157 4.860730 5.903609 34 H 4.393244 2.660799 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668960 37 H 8.623999 6.561604 6.817064 6.309182 7.040488 38 H 10.096996 8.346857 8.551735 8.271208 8.857161 39 H 8.612316 7.280002 6.928636 7.069271 7.210609 40 H 6.834582 5.136161 4.614366 4.607187 4.787178 41 H 4.015235 3.823540 2.724450 3.859962 3.813350 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999100 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188401 2.810803 4.221650 45 H 3.299899 1.091403 2.176379 2.732216 4.175422 46 H 6.066947 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860734 6.240693 5.749563 10.282111 6.756335 27 C 4.868423 7.230355 6.545454 10.513785 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214325 7.959011 12.720559 9.088492 31 C 4.527720 6.852622 6.606898 11.480714 7.760637 32 H 6.766101 7.943255 7.057133 8.899256 7.152621 33 H 5.721522 7.617196 7.213854 11.286177 8.078239 34 H 2.424906 4.172535 3.157305 7.094209 3.769955 35 H 2.118849 4.261690 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215165 6.603759 2.939189 37 H 4.825990 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779526 4.033439 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615657 9.866204 44 H 3.377438 5.133835 5.001942 9.873139 6.122236 45 H 2.553700 3.920525 3.531727 8.119368 4.475500 46 H 2.763882 4.792071 4.182827 8.565721 5.078432 47 H 2.689415 4.480472 4.393012 9.429887 5.578911 48 H 3.434330 5.703753 5.399356 10.234002 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030443 9.070780 9.022836 7.913539 6.703400 27 C 8.694176 9.600960 9.353258 8.130382 7.046300 28 C 10.076944 10.983910 10.711869 9.467198 8.407668 29 C 10.839561 11.846175 11.700406 10.510415 9.369544 30 C 10.323215 11.429819 11.446941 10.351619 9.121682 31 C 8.969768 10.100247 10.178809 9.135865 7.874093 32 H 7.935225 8.383756 8.106376 7.335143 6.827056 33 H 9.098245 10.062461 10.118078 9.212545 8.154965 34 H 5.102218 5.996367 5.841026 4.723038 3.529149 35 H 6.800779 8.069992 8.397525 7.540876 6.166310 36 H 2.928332 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037404 8.658444 7.383502 6.400739 42 H 11.916876 12.912453 12.737792 11.527237 10.408346 43 H 11.054541 12.213347 12.313454 11.264009 10.001440 44 H 7.089063 8.246168 8.555589 7.777341 6.541461 45 H 5.419150 6.518011 6.812553 6.091489 4.901691 46 H 6.433541 7.420462 7.299726 6.144574 4.914772 47 H 6.774001 7.930228 8.086164 7.123701 5.812324 48 H 7.826133 8.928377 8.927835 7.816201 6.534738 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602830 6.421565 7.185116 7.198484 33 H 3.146052 3.667048 4.075629 4.067776 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335678 9.140622 10.510385 11.159354 10.518561 38 H 10.050185 10.625921 12.011068 12.843941 12.381479 39 H 8.135182 8.166957 9.449439 10.585149 10.568392 40 H 5.882135 6.108447 7.447383 8.458354 8.302515 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956697 5.402650 48 H 2.662882 3.187414 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464853 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021865 4.968818 0.000000 35 H 2.829145 7.117635 4.768027 3.475604 0.000000 36 H 7.850473 8.748184 8.540561 5.215073 5.204980 37 H 9.141738 8.398325 9.278426 5.632265 6.814797 38 H 11.035866 9.143809 10.905550 7.020999 8.938995 39 H 9.430088 7.381581 9.485105 5.010787 8.078682 40 H 7.114307 6.455511 7.563522 2.741027 5.624199 41 H 3.368866 5.263983 4.229905 3.170420 4.520191 42 H 3.389600 7.965423 4.834763 6.929700 6.060202 43 H 2.135722 7.988074 4.097727 6.552745 4.572316 44 H 2.805730 5.153782 2.678464 3.641383 2.557892 45 H 4.104093 4.597999 3.787166 2.554563 3.024515 46 H 4.246283 7.404448 6.242962 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870792 5.724475 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802588 10.084129 7.318129 5.417746 42 H 11.087429 12.242494 13.915516 11.560476 9.477008 43 H 9.722765 11.166671 13.133764 11.533023 9.224034 44 H 6.024564 7.104020 9.055569 8.290699 6.096702 45 H 4.825731 5.525551 7.338745 6.660924 4.586991 46 H 5.803482 6.868654 8.445218 6.372351 4.036981 47 H 5.371167 6.958311 8.858506 7.543640 5.157180 48 H 6.700470 8.105882 9.917543 8.081717 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082347 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403497 47 H 4.891591 6.870748 5.982614 4.904772 4.822385 48 H 3.550468 5.129568 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697682189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000011 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2281 256. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000493 0.000000089 2 9 0.000000271 0.000000996 0.000000596 3 9 -0.000000236 0.000000575 -0.000000000 4 8 -0.000000129 0.000000018 -0.000000085 5 7 0.000000422 0.000000062 0.000000270 6 7 0.000000754 -0.000000662 0.000000440 7 7 0.000000604 -0.000000419 0.000000614 8 7 -0.000000238 0.000000100 -0.000000288 9 7 -0.000000509 -0.000001911 -0.000001106 10 6 0.000000728 -0.000000499 0.000000316 11 6 0.000000980 0.000000099 0.000000562 12 6 0.000000273 0.000000026 0.000000431 13 6 0.000000062 0.000000302 0.000000138 14 6 -0.000000151 0.000000568 0.000000168 15 6 -0.000000431 0.000000707 -0.000000150 16 6 -0.000000056 0.000000377 -0.000000081 17 6 -0.000000123 0.000000112 0.000000008 18 6 -0.000000211 -0.000000254 -0.000000056 19 6 -0.000000183 -0.000001791 -0.000000716 20 6 -0.000000196 -0.000000561 -0.000000298 21 6 -0.000000112 -0.000000729 -0.000000353 22 6 -0.000000241 -0.000001057 -0.000000529 23 6 -0.000000469 -0.000001195 -0.000000799 24 6 -0.000000418 -0.000001079 -0.000000839 25 6 -0.000000314 -0.000000763 -0.000000549 26 6 0.000000049 0.000000575 0.000000234 27 6 -0.000000117 0.000000482 0.000000079 28 6 -0.000000072 0.000000637 0.000000190 29 6 -0.000000004 0.000001004 0.000000351 30 6 0.000000155 0.000001109 0.000000486 31 6 0.000000231 0.000000872 0.000000489 32 1 0.000000746 -0.000000920 0.000000344 33 1 0.000000744 0.000000213 0.000000763 34 1 -0.000000135 -0.000000072 -0.000000163 35 1 0.000000004 0.000000771 0.000000283 36 1 -0.000000028 0.000000010 -0.000000008 37 1 0.000000003 -0.000000595 -0.000000225 38 1 -0.000000092 -0.000001251 -0.000000521 39 1 -0.000000534 -0.000001242 -0.000000865 40 1 -0.000000450 -0.000000579 -0.000000577 41 1 -0.000000185 0.000000214 -0.000000103 42 1 0.000000016 0.000001159 0.000000410 43 1 0.000000253 0.000001352 0.000000690 44 1 0.000000542 0.000000403 0.000000538 45 1 0.000000390 0.000000002 0.000000381 46 1 -0.000000600 0.000000511 -0.000000324 47 1 -0.000000575 0.000000904 -0.000000176 48 1 -0.000000470 0.000000926 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000055 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -3.73D-11 DEPred=-1.17D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.89700111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11291 D5 1.27735 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00001 -0.00001 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00001 -0.00001 0.04395 D14 -1.56238 0.00000 0.00000 0.00002 0.00002 -1.56237 D15 2.57519 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53495 0.00000 0.00000 0.00002 0.00002 0.53496 D17 1.53884 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60677 0.00000 0.00000 0.00002 0.00002 -0.60674 D19 -2.64702 0.00000 0.00000 0.00002 0.00002 -2.64699 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12470 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 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-0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.431715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964415 7.976226 6.694765 2 9 0 -1.996084 10.814583 2.800339 3 9 0 2.385693 9.362145 -0.037207 4 8 0 1.081149 8.426678 4.478199 5 7 0 1.112102 11.203162 5.091036 6 7 0 2.121025 10.930796 5.943326 7 7 0 2.693633 12.620131 4.554217 8 7 0 -0.489475 7.380925 6.490348 9 7 0 3.765166 4.212877 11.971173 10 6 0 3.042562 11.805275 5.581950 11 6 0 1.470582 12.207300 4.271788 12 6 0 -0.110449 10.433799 5.115698 13 6 0 -0.055375 9.193665 4.183585 14 6 0 -1.352713 8.342368 4.378584 15 6 0 -1.365395 7.118352 3.455842 16 6 0 -1.475683 7.893881 5.808070 17 6 0 -2.183911 7.277346 8.050176 18 6 0 -0.864555 7.032009 7.769080 19 6 0 2.980328 4.693029 11.260704 20 6 0 0.123026 6.437688 8.679482 21 6 0 -0.115263 6.361016 10.059329 22 6 0 0.815524 5.787450 10.908890 23 6 0 2.015223 5.282786 10.387685 24 6 0 2.268769 5.360732 9.012031 25 6 0 1.328226 5.933656 8.171144 26 6 0 0.068234 9.646935 2.734248 27 6 0 1.184643 9.290393 1.977409 28 6 0 1.298781 9.721239 0.664975 29 6 0 0.334494 10.506839 0.054050 30 6 0 -0.784002 10.869550 0.796805 31 6 0 -0.896210 10.438662 2.108269 32 1 0 3.999144 11.860012 6.084368 33 1 0 0.817697 12.603271 3.506369 34 1 0 0.899810 7.981504 5.328988 35 1 0 -2.211587 8.976498 4.141965 36 1 0 -2.733919 7.069915 8.956934 37 1 0 -1.029128 6.767901 10.479566 38 1 0 0.623864 5.735075 11.975158 39 1 0 3.197233 4.970093 8.609474 40 1 0 1.519149 5.987783 7.105227 41 1 0 1.957987 8.676802 2.422377 42 1 0 0.457850 10.824866 -0.975034 43 1 0 -1.571148 11.482233 0.371396 44 1 0 -0.941246 11.084625 4.838258 45 1 0 -0.252086 10.109407 6.148108 46 1 0 -0.484076 6.498929 3.637849 47 1 0 -2.259474 6.515995 3.635498 48 1 0 -1.365060 7.426609 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915333 0.000000 3 F 8.709988 5.418598 0.000000 4 O 4.634940 4.241069 4.792267 0.000000 5 N 5.440869 3.880606 5.595557 2.843482 0.000000 6 N 5.929237 5.180971 6.188497 3.081972 1.348521 7 N 7.626356 5.322550 5.638305 4.493432 2.190254 8 N 2.553723 5.260803 7.402756 2.758479 4.374085 9 N 9.342941 12.683798 13.138459 9.005817 10.160666 10 C 7.209975 5.840101 6.162410 4.059597 2.080916 11 C 6.591055 4.015295 5.244023 3.806227 1.344607 12 C 4.083900 3.010233 5.825083 2.419679 1.444700 13 C 4.031215 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712606 3.806518 5.595235 2.956773 5.049507 16 C 1.734743 4.224662 7.157743 2.930840 4.261703 17 C 1.713114 6.333097 9.520159 4.973993 5.918804 18 C 2.540691 6.346386 8.771076 4.069492 5.336442 19 C 8.183347 11.567882 12.239160 7.971788 9.161709 20 C 3.979761 7.629690 9.468516 4.746037 6.046897 21 C 4.695409 8.721508 10.825969 6.070204 7.045335 22 C 6.069393 9.946146 11.621572 6.956283 7.953950 23 C 6.759369 10.210739 11.200750 6.758593 7.995059 24 C 6.292595 9.301536 9.895134 5.600545 7.130643 25 C 4.977806 7.982483 8.958226 4.462517 6.107493 26 C 5.260601 2.372589 3.623905 2.357199 3.010972 27 C 6.418347 3.621795 2.346560 2.647766 3.654944 28 C 7.588036 4.075698 1.342902 4.032856 4.671291 29 C 7.834916 3.615025 2.350759 4.945468 5.144003 30 C 6.921811 2.342287 3.607605 4.795734 4.706051 31 C 5.601519 1.352775 4.066060 3.684372 3.676231 32 H 7.996720 6.915239 6.805604 4.783540 3.123007 33 H 6.773462 3.408115 5.051776 4.296253 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237401 35 H 2.843253 2.285817 6.224884 3.355214 4.111651 36 H 2.447843 7.243660 10.599967 6.037766 6.842571 37 H 4.419288 8.733910 11.357536 6.574285 7.300183 38 H 6.766170 10.809387 12.671093 7.978611 8.805083 39 H 7.118206 9.740362 9.732102 5.787333 7.455087 40 H 4.921863 7.361177 7.946797 3.611278 5.605607 41 H 6.555468 4.510836 2.588857 2.248957 3.770909 42 H 8.868623 4.502815 2.595313 5.989788 6.112966 43 H 7.363306 2.554621 4.507585 5.765148 5.436241 44 H 4.147526 2.310567 6.148628 3.359228 2.072242 45 H 3.493712 3.840099 6.765678 2.719869 2.043211 46 H 4.204668 4.648921 5.471710 2.621514 5.175843 47 H 3.462417 4.386881 6.570153 3.939621 5.954464 48 H 4.608783 3.468559 4.877593 3.357376 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440217 6.428846 0.000000 9 N 9.174343 11.262386 7.627447 0.000000 10 C 1.320809 1.357195 5.733702 9.949313 0.000000 11 C 2.201495 1.321381 5.661955 11.333863 2.085490 12 C 2.431348 3.599747 3.369475 10.035826 3.469843 13 C 3.294090 4.408524 2.965741 10.002565 4.286391 14 C 4.606000 5.890927 2.475702 10.044541 5.723483 15 C 5.733885 6.924717 3.169291 10.357380 6.776258 16 C 4.709295 6.425945 1.304313 8.888202 5.980357 17 C 6.026524 8.034769 2.305408 7.756076 7.342363 18 C 5.239046 7.363637 1.377528 6.858528 6.544705 19 C 8.241520 10.387401 6.482331 1.162447 9.101437 20 C 5.627306 7.864377 2.461130 5.389823 6.850503 21 C 6.544109 8.796174 3.730667 4.829842 7.723907 22 C 7.267404 9.518124 4.875008 3.508292 8.339676 23 C 7.187735 9.398202 5.085758 2.591224 8.166601 24 C 6.361162 8.529448 4.248291 3.509031 7.341412 25 C 5.528392 7.723694 2.867699 4.831147 6.642197 26 C 4.020004 4.364046 4.422005 11.336537 4.649136 27 C 4.392748 4.472599 5.178355 11.502852 4.771709 28 C 5.477236 5.047316 6.527626 12.816210 5.617885 29 C 6.168874 5.503003 7.202514 13.906880 6.291046 30 C 5.910128 5.410787 6.683837 13.779431 6.198047 31 C 4.904444 4.860909 5.358900 12.560482 5.426603 32 H 2.100158 2.150233 6.354112 9.653388 1.081882 33 H 3.230263 2.148814 6.155138 12.277589 3.145609 34 H 3.250708 5.033381 1.907765 8.156681 4.390512 35 H 5.082884 6.124311 3.320606 10.941214 6.138535 36 H 6.896282 8.924523 3.349373 7.712743 8.196455 37 H 6.915970 9.122352 4.071963 5.633675 8.120372 38 H 8.100617 10.332390 5.833651 3.490685 9.141692 39 H 6.617896 8.673050 4.888212 3.492413 7.477268 40 H 5.113281 7.202436 2.520613 5.645558 6.203577 41 H 4.183797 4.542660 4.921154 10.694486 4.576740 42 H 7.116255 6.228509 8.275874 14.908422 7.115896 43 H 6.706910 6.081050 7.445289 14.692673 6.967105 44 H 3.259194 3.956109 4.080551 10.965843 4.116205 45 H 2.519578 4.185867 2.760090 9.209532 3.748494 46 H 5.634113 6.957491 2.985750 9.629454 6.661383 47 H 6.633650 7.914403 3.468597 10.539645 7.738006 48 H 6.077364 6.932110 4.175954 11.318640 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379101 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882680 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965540 2.519060 1.503228 2.479231 17 C 7.206663 4.782636 4.811805 3.912257 4.669385 18 C 6.668400 4.379645 4.264188 3.667534 4.343077 19 C 10.372490 8.959377 8.919463 8.913838 9.256532 20 C 7.384586 5.359475 5.276393 4.929842 5.474041 21 C 8.377922 6.405238 6.523178 6.142305 6.763315 22 C 9.257143 7.483786 7.588840 7.339875 7.878810 23 C 9.254713 7.671066 7.620577 7.537462 7.927694 24 C 8.365554 6.824814 6.588391 6.593491 6.867868 25 C 7.388089 5.626440 5.333164 5.231906 5.558163 26 C 3.299406 2.514435 1.523585 2.534723 2.994949 27 C 3.722134 3.582387 2.532631 3.619747 3.661451 28 C 4.383961 4.722563 3.806927 4.766822 4.654223 29 C 4.687385 5.081692 4.350803 5.121835 5.093492 30 C 4.352956 4.392765 3.848346 4.420319 4.634650 31 C 3.662048 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627661 7.626976 33 H 1.081165 2.856222 3.584173 4.860734 5.903625 34 H 4.393268 2.660801 1.921889 2.471306 3.063472 35 H 4.900337 2.736176 2.167520 1.093514 2.153952 36 H 8.125340 5.740505 5.871095 4.948551 5.668969 37 H 8.623928 6.561544 6.817030 6.309171 7.040497 38 H 10.096957 8.346821 8.551714 8.271202 8.857164 39 H 8.612433 7.280062 6.928673 7.069277 7.210583 40 H 6.834700 5.136231 4.614411 4.607195 4.787148 41 H 4.015259 3.823538 2.724450 3.859965 3.813356 42 H 5.519591 6.129675 5.434664 6.172695 6.057651 43 H 4.999090 5.073585 4.697649 5.095490 5.347860 44 H 2.719964 1.091225 2.188400 2.810797 4.221646 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066966 4.219815 2.782663 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862724 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423349 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282117 6.756336 27 C 4.868423 7.230354 6.545454 10.513792 7.360893 28 C 6.122770 8.523083 7.898120 11.848206 8.740506 29 C 6.573663 8.983876 8.545985 12.899222 9.539434 30 C 5.869055 8.214321 7.959009 12.720565 9.088493 31 C 4.527718 6.852617 6.606896 11.480720 7.760637 32 H 6.766112 7.943261 7.057155 8.899331 7.152658 33 H 5.721518 7.617172 7.213850 11.286214 8.078248 34 H 2.424905 4.172534 3.157305 7.094215 3.769957 35 H 2.118849 4.261690 4.330300 9.796966 5.699565 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825984 2.737699 2.728291 4.581595 2.162591 38 H 6.863055 5.066329 4.646345 2.673804 3.406755 39 H 6.183247 5.881576 4.632049 2.674478 3.407269 40 H 3.779530 4.033430 2.685732 4.591234 2.151710 41 H 4.885281 7.126424 6.265726 9.748418 6.894352 42 H 7.638045 10.050782 9.622581 13.916739 10.609860 43 H 6.514815 8.776116 8.661957 13.615663 9.866203 44 H 3.377426 5.133810 5.001929 9.873149 6.122231 45 H 2.553697 3.920508 3.531720 8.119378 4.475499 46 H 2.763881 4.792077 4.182824 8.565705 5.078424 47 H 2.689417 4.480485 4.393014 9.429873 5.578908 48 H 3.434331 5.703759 5.399354 10.233989 6.521537 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030426 9.070768 9.022841 7.913561 6.703421 27 C 8.694161 9.600949 9.353262 8.130404 7.046322 28 C 10.076930 10.983899 10.711874 9.467219 8.407689 29 C 10.839546 11.846163 11.700410 10.510436 9.369564 30 C 10.323199 11.429807 11.446945 10.351638 9.121701 31 C 8.969752 10.100235 10.178813 9.135885 7.874113 32 H 7.935214 8.383762 8.106441 7.335260 6.827162 33 H 9.098212 10.062442 10.118106 9.212616 8.155031 34 H 5.102204 5.996356 5.841031 4.723060 3.529175 35 H 6.800774 8.069988 8.397526 7.540882 6.166316 36 H 2.928340 4.248929 5.272117 5.286892 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245257 9.037394 8.658450 7.383525 6.400764 42 H 11.916862 12.912442 12.737796 11.527257 10.408366 43 H 11.054525 12.213335 12.313458 11.264027 10.001458 44 H 7.089028 8.246144 8.555594 7.777373 6.541492 45 H 5.419116 6.517987 6.812560 6.091525 4.901730 46 H 6.433542 7.420459 7.299711 6.144549 4.914747 47 H 6.774014 7.930235 8.086152 7.123673 5.812296 48 H 7.826133 8.928374 8.927824 7.816183 6.534721 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618992 5.602809 6.421537 7.185087 7.198459 33 H 3.146075 3.667087 4.075668 4.067803 3.593461 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053268 4.100212 36 H 7.294855 8.306589 9.594205 10.024418 9.210163 37 H 8.335646 9.140592 10.510355 11.159324 10.518530 38 H 10.050164 10.625900 12.011048 12.843921 12.381458 39 H 8.135217 8.166994 9.449475 10.585184 10.568425 40 H 5.882176 6.108489 7.447422 8.458390 8.302550 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050225 45 H 3.459902 4.486614 5.711445 6.135110 5.431131 46 H 3.321368 3.651569 4.732847 5.438476 5.221476 47 H 4.004155 4.723186 5.635492 5.956700 5.402651 48 H 2.662885 3.187418 3.923987 4.232601 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464835 0.000000 33 H 3.094785 4.161744 0.000000 34 H 4.431292 5.021881 4.968844 0.000000 35 H 2.829144 7.117637 4.768021 3.475604 0.000000 36 H 7.850468 8.748188 8.540530 5.215071 5.204980 37 H 9.141705 8.398267 9.278351 5.632237 6.814786 38 H 11.035845 9.143783 10.905507 7.020981 8.938989 39 H 9.430122 7.381748 9.485214 5.010822 8.078691 40 H 7.114343 6.455664 7.563629 2.741081 5.624209 41 H 3.368866 5.263965 4.229948 3.170420 4.520193 42 H 3.389600 7.965390 4.834789 6.929699 6.060201 43 H 2.135722 7.988049 4.097727 6.552744 4.572314 44 H 2.805733 5.153782 2.678450 3.641382 2.557887 45 H 4.104096 4.598004 3.787160 2.554563 3.024522 46 H 4.246289 7.404454 6.242988 2.640667 3.062152 47 H 4.424730 8.586371 6.822066 3.872557 2.512544 48 H 3.062974 7.870786 5.724493 3.738018 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305630 0.000000 38 H 4.708097 2.456809 0.000000 39 H 6.301471 4.958980 4.305259 0.000000 40 H 4.763235 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802560 10.084110 7.318169 5.417793 42 H 11.087427 12.242465 13.915496 11.560510 9.477043 43 H 9.722759 11.166639 13.133743 11.533055 9.224066 44 H 6.024538 7.103956 9.055529 8.290753 6.096761 45 H 4.825713 5.525486 7.338705 6.660982 4.587061 46 H 5.803489 6.868663 8.445220 6.372318 4.036941 47 H 5.371182 6.958338 8.858521 7.543599 5.157132 48 H 6.700479 8.105887 9.917544 8.081694 5.697171 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984924 4.528546 0.000000 45 H 4.562658 7.194098 6.082349 1.772484 0.000000 46 H 3.490584 6.393720 6.056795 4.762205 4.403496 47 H 4.891597 6.870752 5.982615 4.904767 4.822387 48 H 3.550471 5.129573 4.542706 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9691772924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2461 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000011 0.000000478 0.000000236 2 9 0.000000342 0.000000991 0.000000597 3 9 -0.000000233 0.000000553 0.000000007 4 8 -0.000000038 0.000000036 -0.000000058 5 7 0.000000641 -0.000000300 0.000000605 6 7 0.000000348 -0.000000266 0.000000220 7 7 0.000001089 -0.000000299 0.000000549 8 7 0.000000047 -0.000000178 0.000000028 9 7 -0.000000406 -0.000001979 -0.000001019 10 6 0.000000712 -0.000000696 0.000000423 11 6 0.000000473 -0.000000156 0.000000628 12 6 0.000000540 0.000000308 0.000000304 13 6 0.000000059 0.000000354 0.000000197 14 6 -0.000000093 0.000000498 0.000000014 15 6 -0.000000501 0.000000795 -0.000000112 16 6 -0.000000424 0.000000353 0.000000129 17 6 -0.000000011 0.000000044 -0.000000113 18 6 -0.000000117 -0.000000072 -0.000000285 19 6 -0.000000490 -0.000001550 -0.000000986 20 6 -0.000000213 -0.000000525 -0.000000489 21 6 -0.000000135 -0.000000762 -0.000000395 22 6 -0.000000229 -0.000001117 -0.000000504 23 6 -0.000000234 -0.000001335 -0.000000714 24 6 -0.000000401 -0.000001069 -0.000000692 25 6 -0.000000458 -0.000000636 -0.000000555 26 6 0.000000031 0.000000526 0.000000200 27 6 -0.000000067 0.000000421 0.000000076 28 6 -0.000000136 0.000000728 0.000000057 29 6 0.000000062 0.000000967 0.000000395 30 6 0.000000153 0.000001092 0.000000577 31 6 0.000000056 0.000000930 0.000000371 32 1 0.000000801 -0.000000917 0.000000340 33 1 0.000000729 0.000000311 0.000000659 34 1 -0.000000138 -0.000000137 -0.000000113 35 1 0.000000009 0.000000831 0.000000265 36 1 -0.000000096 0.000000043 -0.000000081 37 1 -0.000000000 -0.000000672 -0.000000212 38 1 -0.000000130 -0.000001281 -0.000000534 39 1 -0.000000524 -0.000001175 -0.000000871 40 1 -0.000000391 -0.000000555 -0.000000520 41 1 -0.000000213 0.000000195 -0.000000071 42 1 0.000000013 0.000001159 0.000000417 43 1 0.000000272 0.000001352 0.000000683 44 1 0.000000485 0.000000381 0.000000633 45 1 0.000000411 -0.000000014 0.000000278 46 1 -0.000000546 0.000000516 -0.000000295 47 1 -0.000000567 0.000000897 -0.000000176 48 1 -0.000000469 0.000000933 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000060 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 2.82D-11 DEPred=-2.43D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.17081727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151401D-03 Quartic linear search produced a step of -0.77949. Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 -0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 -0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 -0.00000 0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 -0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 0.00000 2.46480 R14 2.60315 -0.00000 -0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04311 0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 0.00000 2.93352 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 -0.00000 0.00000 -0.00000 2.06245 R21 2.95536 0.00000 -0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 -0.00000 0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 -0.00000 0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 0.00000 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1.85632 0.00000 -0.00000 0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 -0.00000 0.00000 1.91393 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 -0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 0.00000 2.14583 A14 2.20909 -0.00000 -0.00000 0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 -0.00000 0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 0.00000 1.89897 A17 1.85902 0.00000 -0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 -0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.685328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976227 6.694768 2 9 0 -1.996086 10.814589 2.800338 3 9 0 2.385680 9.362132 -0.037214 4 8 0 1.081144 8.426679 4.478196 5 7 0 1.112110 11.203154 5.091038 6 7 0 2.121018 10.930792 5.943349 7 7 0 2.693667 12.620094 4.554217 8 7 0 -0.489478 7.380931 6.490350 9 7 0 3.765178 4.212898 11.971173 10 6 0 3.042571 11.805252 5.581970 11 6 0 1.470615 12.207273 4.271777 12 6 0 -0.110448 10.433803 5.115695 13 6 0 -0.055379 9.193667 4.183584 14 6 0 -1.352719 8.342374 4.378586 15 6 0 -1.365408 7.118359 3.455843 16 6 0 -1.475687 7.893886 5.808072 17 6 0 -2.183914 7.277346 8.050177 18 6 0 -0.864557 7.032012 7.769081 19 6 0 2.980338 4.693046 11.260704 20 6 0 0.123025 6.437692 8.679482 21 6 0 -0.115284 6.360972 10.059323 22 6 0 0.815506 5.787411 10.908884 23 6 0 2.015229 5.282798 10.387685 24 6 0 2.268795 5.360790 9.012037 25 6 0 1.328249 5.933709 8.171151 26 6 0 0.068228 9.646934 2.734246 27 6 0 1.184635 9.290387 1.977404 28 6 0 1.298771 9.721231 0.664969 29 6 0 0.334486 10.506834 0.054045 30 6 0 -0.784007 10.869550 0.796803 31 6 0 -0.896214 10.438664 2.108267 32 1 0 3.999146 11.859987 6.084400 33 1 0 0.817746 12.603238 3.506342 34 1 0 0.899805 7.981507 5.328987 35 1 0 -2.211591 8.976508 4.141970 36 1 0 -2.733922 7.069915 8.956934 37 1 0 -1.029169 6.767815 10.479557 38 1 0 0.623829 5.735000 11.975147 39 1 0 3.197277 4.970189 8.609484 40 1 0 1.519189 5.987871 7.105238 41 1 0 1.957977 8.676794 2.422372 42 1 0 0.457841 10.824860 -0.975039 43 1 0 -1.571152 11.482236 0.371394 44 1 0 -0.941239 11.084636 4.838251 45 1 0 -0.252092 10.109413 6.148104 46 1 0 -0.484088 6.498935 3.637844 47 1 0 -2.259486 6.516003 3.635504 48 1 0 -1.365078 7.426617 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440873 3.880615 5.595562 2.843475 0.000000 6 N 5.929229 5.180980 6.188528 3.081978 1.348521 7 N 7.626361 5.322566 5.638298 4.493410 2.190254 8 N 2.553722 5.260804 7.402755 2.758478 4.374077 9 N 9.342942 12.683796 13.138455 9.005814 10.160645 10 C 7.209971 5.840115 6.162432 4.059590 2.080916 11 C 6.591067 4.015310 5.244004 3.806204 1.344607 12 C 4.083908 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842790 15 C 3.712601 3.806515 5.595233 2.956776 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261700 17 C 1.713113 6.333101 9.520158 4.973994 5.918805 18 C 2.540691 6.346389 8.771075 4.069493 5.336437 19 C 8.183348 11.567881 12.239156 7.971785 9.161690 20 C 3.979761 7.629692 9.468514 4.746037 6.046888 21 C 4.695408 8.721524 10.825980 6.070219 7.045359 22 C 6.069392 9.946159 11.621581 6.956295 7.953966 23 C 6.759370 10.210738 11.200746 6.758591 7.995043 24 C 6.292597 9.301523 9.895117 5.600527 7.130594 25 C 4.977809 7.982469 8.958209 4.462496 6.107443 26 C 5.260603 2.372589 3.623905 2.357199 3.010977 27 C 6.418347 3.621794 2.346560 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032856 4.671298 29 C 7.834918 3.615025 2.350759 4.945468 5.144012 30 C 6.921814 2.342287 3.607605 4.795734 4.706061 31 C 5.601523 1.352775 4.066060 3.684372 3.676239 32 H 7.996711 6.915253 6.805639 4.783537 3.123007 33 H 6.773483 3.408131 5.051730 4.296222 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237391 35 H 2.843253 2.285817 6.224884 3.355214 4.111651 36 H 2.447841 7.243663 10.599966 6.037767 6.842571 37 H 4.419285 8.733940 11.357560 6.574312 7.300236 38 H 6.766168 10.809407 12.671110 7.978630 8.805117 39 H 7.118209 9.740339 9.732073 5.787303 7.455014 40 H 4.921868 7.361150 7.946765 3.611235 5.605524 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112975 43 H 7.363310 2.554622 4.507585 5.765148 5.436251 44 H 4.147543 2.310566 6.148624 3.359227 2.072243 45 H 3.493715 3.840094 6.765680 2.719872 2.043210 46 H 4.204666 4.648917 5.471703 2.621516 5.175839 47 H 3.462409 4.386881 6.570151 3.939622 5.954463 48 H 4.608777 3.468554 4.877594 3.357381 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428829 0.000000 9 N 9.174313 11.262340 7.627447 0.000000 10 C 1.320809 1.357195 5.733685 9.949267 0.000000 11 C 2.201495 1.321381 5.661943 11.333832 2.085490 12 C 2.431347 3.599747 3.369476 10.035822 3.469843 13 C 3.294097 4.408517 2.965741 10.002563 4.286392 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733890 6.924709 3.169294 10.357386 6.776257 16 C 4.709286 6.425939 1.304314 8.888203 5.980347 17 C 6.026510 8.034767 2.305407 7.756078 7.342351 18 C 5.239031 7.363625 1.377528 6.858529 6.544687 19 C 8.241491 10.387359 6.482332 1.162447 9.101394 20 C 5.627286 7.864357 2.461130 5.389824 6.850477 21 C 6.544123 8.796192 3.730672 4.829842 7.723919 22 C 7.267411 9.518131 4.875011 3.508292 8.339678 23 C 7.187708 9.398166 5.085758 2.591224 8.166562 24 C 6.361101 8.529371 4.248288 3.509031 7.341334 25 C 5.528329 7.723621 2.867695 4.831147 6.642121 26 C 4.020022 4.364046 4.422005 11.336535 4.649149 27 C 4.392773 4.472592 5.178354 11.502848 4.771725 28 C 5.477263 5.047314 6.527625 12.816206 5.617907 29 C 6.168900 5.503012 7.202513 13.906876 6.291070 30 C 5.910148 5.410802 6.683838 13.779428 6.198069 31 C 4.904460 4.860921 5.358901 12.560480 5.426620 32 H 2.100158 2.150233 6.354092 9.653331 1.081882 33 H 3.230263 2.148814 6.155130 12.277562 3.145609 34 H 3.250704 5.033358 1.907764 8.156679 4.390498 35 H 5.082882 6.124313 3.320606 10.941214 6.138535 36 H 6.896267 8.924523 3.349373 7.712747 8.196442 37 H 6.916013 9.122408 4.071972 5.633674 8.120418 38 H 8.100643 10.332422 5.833656 3.490685 9.141717 39 H 6.617809 8.672938 4.888207 3.492413 7.477156 40 H 5.113184 7.202325 2.520604 5.645557 6.203464 41 H 4.183822 4.542644 4.921152 10.694482 4.576751 42 H 7.116282 6.228519 8.275874 14.908418 7.115923 43 H 6.706928 6.081070 7.445289 14.692670 6.967129 44 H 3.259191 3.956115 4.080557 10.965843 4.116205 45 H 2.519571 4.185867 2.760090 9.209532 3.748490 46 H 5.634118 6.957475 2.985755 9.629465 6.661378 47 H 6.633651 7.914397 3.468598 10.539651 7.738003 48 H 6.077376 6.932107 4.175957 11.318649 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541779 1.563910 0.000000 15 C 5.882671 3.914358 2.559822 1.532915 0.000000 16 C 5.444832 2.965542 2.519061 1.503228 2.479231 17 C 7.206668 4.782642 4.811807 3.912256 4.669382 18 C 6.668395 4.379649 4.264190 3.667535 4.343078 19 C 10.372462 8.959374 8.919462 8.913839 9.256538 20 C 7.384574 5.359477 5.276394 4.929843 5.474043 21 C 8.377947 6.405266 6.523194 6.142310 6.763312 22 C 9.257158 7.483808 7.588852 7.339879 7.878808 23 C 9.254690 7.671064 7.620576 7.537463 7.927699 24 C 8.365494 6.824789 6.588376 6.593488 6.867880 25 C 7.388030 5.626411 5.333146 5.231902 5.558175 26 C 3.299398 2.514436 1.523585 2.534723 2.994947 27 C 3.722117 3.582388 2.532631 3.619746 3.661449 28 C 4.383948 4.722564 3.806927 4.766822 4.654221 29 C 4.687381 5.081692 4.350803 5.121835 5.093489 30 C 4.352961 4.392765 3.848346 4.420319 4.634648 31 C 3.662053 3.108388 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211673 6.627659 7.626978 33 H 1.081165 2.856223 3.584157 4.860729 5.903610 34 H 4.393246 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736174 2.167519 1.093514 2.153953 36 H 8.125347 5.740512 5.871097 4.948550 5.668966 37 H 8.623987 6.561595 6.817060 6.309182 7.040490 38 H 10.096993 8.346856 8.551734 8.271208 8.857160 39 H 8.612342 7.280019 6.928646 7.069271 7.210599 40 H 6.834605 5.136177 4.614375 4.607187 4.787169 41 H 4.015234 3.823539 2.724450 3.859963 3.813355 42 H 5.519588 6.129675 5.434664 6.172695 6.057649 43 H 4.999102 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175421 46 H 6.066948 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707280 3.511177 2.170260 1.092926 48 H 5.862716 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715934 1.402369 22 C 5.975373 4.403252 3.772268 2.451104 2.423350 23 C 6.322747 5.203361 4.267317 1.428778 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983877 8.545986 12.899219 9.539434 30 C 5.869056 8.214323 7.959011 12.720563 9.088494 31 C 4.527719 6.852620 6.606898 11.480718 7.760638 32 H 6.766100 7.943243 7.057131 8.899277 7.152625 33 H 5.721520 7.617187 7.213852 11.286190 8.078242 34 H 2.424905 4.172534 3.157305 7.094213 3.769956 35 H 2.118849 4.261689 4.330300 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779526 4.033438 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622582 13.916736 10.609860 43 H 6.514816 8.776120 8.661960 13.615661 9.866205 44 H 3.377435 5.133825 5.001940 9.873150 6.122239 45 H 2.553696 3.920513 3.531725 8.119379 4.475503 46 H 2.763883 4.792077 4.182827 8.565715 5.078430 47 H 2.689415 4.480478 4.393011 9.429878 5.578907 48 H 3.434331 5.703757 5.399356 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030441 9.070780 9.022839 7.913545 6.703405 27 C 8.694175 9.600959 9.353260 8.130387 7.046305 28 C 10.076943 10.983909 10.711871 9.467203 8.407672 29 C 10.839559 11.846174 11.700408 10.510420 9.369548 30 C 10.323214 11.429819 11.446944 10.351624 9.121686 31 C 8.969767 10.100247 10.178812 9.135871 7.874098 32 H 7.935219 8.383757 8.106392 7.335171 6.827078 33 H 9.098241 10.062461 10.118087 9.212561 8.154979 34 H 5.102217 5.996366 5.841029 4.723044 3.529155 35 H 6.800779 8.069992 8.397526 7.540877 6.166310 36 H 2.928332 4.248925 5.272121 5.286901 4.290646 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037403 8.658446 7.383507 6.400745 42 H 11.916875 12.912453 12.737794 11.527242 10.408350 43 H 11.054540 12.213347 12.313457 11.264014 10.001444 44 H 7.089062 8.246170 8.555597 7.777353 6.541471 45 H 5.419148 6.518012 6.812562 6.091503 4.901703 46 H 6.433540 7.420460 7.299720 6.144566 4.914765 47 H 6.774001 7.930225 8.086156 7.123689 5.812314 48 H 7.826132 8.928375 8.927831 7.816195 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421568 7.185119 7.198486 33 H 3.146052 3.667047 4.075628 4.067776 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039581 4.996677 5.053270 4.100213 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335674 9.140618 10.510381 11.159351 10.518558 38 H 10.050183 10.625918 12.011066 12.843939 12.381477 39 H 8.135190 8.166965 9.449446 10.585156 10.568400 40 H 5.882143 6.108455 7.447390 8.458361 8.302521 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321362 3.651562 4.732839 5.438468 5.221470 47 H 4.004154 4.723185 5.635491 5.956700 5.402651 48 H 2.662884 3.187419 3.923987 4.232599 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021869 4.968819 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850470 8.748168 8.540548 5.215071 5.204979 37 H 9.141734 8.398308 9.278415 5.632261 6.814797 38 H 11.035865 9.143802 10.905547 7.020997 8.938995 39 H 9.430096 7.381622 9.485129 5.010796 8.078683 40 H 7.114313 6.455544 7.563542 2.741038 5.624200 41 H 3.368866 5.263985 4.229903 3.170420 4.520193 42 H 3.389600 7.965426 4.834763 6.929699 6.060203 43 H 2.135722 7.988076 4.097729 6.552744 4.572316 44 H 2.805730 5.153781 2.678463 3.641383 2.557891 45 H 4.104093 4.597999 3.787166 2.554565 3.024514 46 H 4.246284 7.404452 6.242963 2.640672 3.062152 47 H 4.424730 8.586369 6.822058 3.872559 2.512546 48 H 3.062971 7.870797 5.724477 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305607 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301483 4.958980 4.305259 0.000000 40 H 4.763250 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802584 10.084127 7.318138 5.417756 42 H 11.087428 12.242491 13.915514 11.560483 9.477014 43 H 9.722762 11.166668 13.133763 11.533031 9.224040 44 H 6.024553 7.104013 9.055569 8.290716 6.096716 45 H 4.825718 5.525542 7.338743 6.660942 4.587009 46 H 5.803489 6.868657 8.445217 6.372340 4.036970 47 H 5.371175 6.958315 8.858505 7.543625 5.157166 48 H 6.700475 8.105883 9.917542 8.081709 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082347 1.772484 0.000000 46 H 3.490577 6.393712 6.056789 4.762208 4.403496 47 H 4.891595 6.870752 5.982615 4.904771 4.822384 48 H 3.550473 5.129571 4.542702 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696155714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000017 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000026 -0.000007 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1108 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 0.000000535 0.000000168 2 9 0.000000300 0.000001009 0.000000601 3 9 -0.000000241 0.000000562 0.000000005 4 8 -0.000000130 0.000000055 -0.000000070 5 7 0.000000657 -0.000000127 0.000000430 6 7 0.000000504 -0.000000474 0.000000206 7 7 0.000000830 -0.000000250 0.000000474 8 7 -0.000000096 -0.000000061 -0.000000010 9 7 -0.000000411 -0.000001971 -0.000001020 10 6 0.000000716 -0.000000725 0.000000512 11 6 0.000000585 -0.000000075 0.000000656 12 6 0.000000439 0.000000238 0.000000397 13 6 0.000000119 0.000000335 0.000000186 14 6 -0.000000142 0.000000545 0.000000046 15 6 -0.000000441 0.000000761 -0.000000126 16 6 -0.000000190 0.000000352 0.000000076 17 6 -0.000000041 0.000000008 -0.000000095 18 6 -0.000000123 -0.000000101 -0.000000279 19 6 -0.000000521 -0.000001563 -0.000001025 20 6 -0.000000246 -0.000000538 -0.000000418 21 6 -0.000000080 -0.000000705 -0.000000320 22 6 -0.000000087 -0.000001169 -0.000000543 23 6 -0.000000337 -0.000001271 -0.000000708 24 6 -0.000000420 -0.000001083 -0.000000639 25 6 -0.000000360 -0.000000797 -0.000000558 26 6 0.000000045 0.000000542 0.000000232 27 6 -0.000000093 0.000000459 0.000000078 28 6 -0.000000098 0.000000683 0.000000122 29 6 0.000000030 0.000000988 0.000000374 30 6 0.000000154 0.000001109 0.000000520 31 6 0.000000152 0.000000878 0.000000418 32 1 0.000000815 -0.000000907 0.000000345 33 1 0.000000764 0.000000253 0.000000720 34 1 -0.000000131 -0.000000133 -0.000000131 35 1 -0.000000022 0.000000777 0.000000260 36 1 -0.000000067 0.000000010 -0.000000042 37 1 -0.000000013 -0.000000618 -0.000000223 38 1 -0.000000120 -0.000001259 -0.000000562 39 1 -0.000000554 -0.000001189 -0.000000866 40 1 -0.000000429 -0.000000545 -0.000000551 41 1 -0.000000204 0.000000200 -0.000000091 42 1 0.000000015 0.000001158 0.000000415 43 1 0.000000263 0.000001354 0.000000690 44 1 0.000000488 0.000000357 0.000000574 45 1 0.000000407 0.000000046 0.000000323 46 1 -0.000000571 0.000000509 -0.000000298 47 1 -0.000000580 0.000000901 -0.000000179 48 1 -0.000000465 0.000000936 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000570 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 0.000000027 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.00D-11 DEPred=-2.69D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.39437826D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12673 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.368866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694763 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385681 9.362135 -0.037213 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112110 11.203155 5.091038 6 7 0 2.121025 10.930788 5.943337 7 7 0 2.693657 12.620104 4.554216 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765176 4.212902 11.971176 10 6 0 3.042572 11.805255 5.581959 11 6 0 1.470604 12.207282 4.271783 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365405 7.118358 3.455841 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980336 4.693048 11.260706 20 6 0 0.123024 6.437689 8.679482 21 6 0 -0.115278 6.360988 10.059325 22 6 0 0.815512 5.787428 10.908886 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268787 5.360773 9.012036 25 6 0 1.328240 5.933691 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977406 28 6 0 1.298773 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999152 11.859988 6.084382 33 1 0 0.817728 12.603252 3.506356 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211589 8.976506 4.141968 36 1 0 -2.733925 7.069901 8.956928 37 1 0 -1.029157 6.767845 10.479559 38 1 0 0.623841 5.735031 11.975151 39 1 0 3.197263 4.970161 8.609483 40 1 0 1.519175 5.987840 7.105234 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482241 0.371398 44 1 0 -0.941240 11.084631 4.838258 45 1 0 -0.252086 10.109408 6.148107 46 1 0 -0.484086 6.498933 3.637844 47 1 0 -2.259483 6.516002 3.635500 48 1 0 -1.365072 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880610 5.595561 2.843478 0.000000 6 N 5.929240 5.180975 6.188514 3.081974 1.348521 7 N 7.626367 5.322557 5.638301 4.493418 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683793 13.138456 9.005813 10.160645 10 C 7.209981 5.840107 6.162422 4.059591 2.080916 11 C 6.591069 4.015301 5.244014 3.806214 1.344607 12 C 4.083911 3.010233 5.825085 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595231 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567878 12.239157 7.971784 9.161690 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721516 10.825976 6.070213 7.045348 22 C 6.069393 9.946151 11.621577 6.956289 7.953957 23 C 6.759370 10.210736 11.200747 6.758590 7.995043 24 C 6.292597 9.301526 9.895123 5.600532 7.130607 25 C 4.977808 7.982473 8.958215 4.462502 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795735 4.706056 31 C 5.601523 1.352775 4.066060 3.684372 3.676235 32 H 7.996723 6.915245 6.805621 4.783536 3.123007 33 H 6.773480 3.408122 5.051753 4.296236 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037768 6.842578 37 H 4.419286 8.733926 11.357550 6.574302 7.300216 38 H 6.766169 10.809397 12.671103 7.978622 8.805101 39 H 7.118208 9.740346 9.732084 5.787312 7.455034 40 H 4.921867 7.361160 7.946776 3.611249 5.605551 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147542 2.310566 6.148627 3.359228 2.072243 45 H 3.493722 3.840096 6.765680 2.719870 2.043210 46 H 4.204663 4.648920 5.471703 2.621514 5.175839 47 H 3.462407 4.386883 6.570148 3.939621 5.954463 48 H 4.608777 3.468558 4.877590 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428834 0.000000 9 N 9.174316 11.262349 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949275 0.000000 11 C 2.201495 1.321381 5.661946 11.333836 2.085490 12 C 2.431347 3.599747 3.369474 10.035816 3.469843 13 C 3.294093 4.408519 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924711 3.169295 10.357387 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980353 17 C 6.026523 8.034774 2.305407 7.756076 7.342364 18 C 5.239039 7.363631 1.377528 6.858528 6.544696 19 C 8.241494 10.387368 6.482331 1.162447 9.101402 20 C 5.627293 7.864364 2.461130 5.389824 6.850486 21 C 6.544117 8.796185 3.730669 4.829841 7.723915 22 C 7.267406 9.518126 4.875009 3.508292 8.339676 23 C 7.187712 9.398175 5.085758 2.591224 8.166571 24 C 6.361117 8.529394 4.248289 3.509031 7.341356 25 C 5.528348 7.723645 2.867697 4.831147 6.642146 26 C 4.020013 4.364045 4.422004 11.336533 4.649142 27 C 4.392761 4.472595 5.178354 11.502848 4.771717 28 C 5.477250 5.047314 6.527625 12.816206 5.617896 29 C 6.168887 5.503006 7.202513 13.906875 6.291057 30 C 5.910138 5.410793 6.683837 13.779427 6.198057 31 C 4.904451 4.860914 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354099 9.653343 1.081882 33 H 3.230262 2.148814 6.155132 12.277565 3.145609 34 H 3.250704 5.033367 1.907763 8.156677 4.390502 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924532 3.349373 7.712746 8.196457 37 H 6.915999 9.122388 4.071968 5.633674 8.120404 38 H 8.100632 10.332408 5.833654 3.490685 9.141706 39 H 6.617832 8.672972 4.888209 3.492413 7.477188 40 H 5.113215 7.202363 2.520609 5.645557 6.203501 41 H 4.183810 4.542651 4.921152 10.694482 4.576746 42 H 7.116268 6.228512 8.275873 14.908417 7.115909 43 H 6.706918 6.081058 7.445289 14.692668 6.967116 44 H 3.259192 3.956113 4.080552 10.965835 4.116206 45 H 2.519574 4.185867 2.760088 9.209523 3.748492 46 H 5.634114 6.957479 2.985754 9.629464 6.661377 47 H 6.633649 7.914399 3.468600 10.539653 7.738003 48 H 6.077369 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782644 4.811808 3.912256 4.669380 18 C 6.668398 4.379648 4.264189 3.667534 4.343078 19 C 10.372466 8.959369 8.919459 8.913838 9.256538 20 C 7.384577 5.359474 5.276393 4.929842 5.474043 21 C 8.377936 6.405253 6.523187 6.142308 6.763314 22 C 9.257149 7.483796 7.588846 7.339877 7.878810 23 C 9.254693 7.671060 7.620574 7.537462 7.927699 24 C 8.365511 6.824793 6.588379 6.593489 6.867878 25 C 7.388049 5.626418 5.333151 5.231904 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722125 3.582388 2.532631 3.619746 3.661447 28 C 4.383954 4.722564 3.806927 4.766821 4.654220 29 C 4.687382 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584164 4.860731 5.903616 34 H 4.393255 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740515 5.871098 4.948550 5.668964 37 H 8.623964 6.561575 6.817047 6.309177 7.040492 38 H 10.096976 8.346839 8.551725 8.271205 8.857163 39 H 8.612370 7.280030 6.928653 7.069274 7.210597 40 H 6.834637 5.136194 4.614387 4.607191 4.787164 41 H 4.015246 3.823539 2.724450 3.859962 3.813352 42 H 5.519589 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719969 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066954 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088493 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766106 7.943259 7.057143 8.899289 7.152638 33 H 5.721520 7.617185 7.213852 11.286192 8.078242 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916735 10.609860 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133823 5.001935 9.873142 6.122232 45 H 2.553699 3.920517 3.531723 8.119371 4.475499 46 H 2.763882 4.792074 4.182826 8.565714 5.078429 47 H 2.689416 4.480477 4.393012 9.429880 5.578909 48 H 3.434331 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070774 9.022838 7.913549 6.703410 27 C 8.694169 9.600955 9.353260 8.130392 7.046311 28 C 10.076937 10.983905 10.711871 9.467208 8.407678 29 C 10.839553 11.846169 11.700407 10.510425 9.369554 30 C 10.323207 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178810 9.135875 7.874103 32 H 7.935219 8.383757 8.106405 7.335197 6.827105 33 H 9.098228 10.062450 10.118089 9.212577 8.154996 34 H 5.102211 5.996362 5.841028 4.723049 3.529161 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658447 7.383513 6.400751 42 H 11.916869 12.912448 12.737794 11.527247 10.408356 43 H 11.054533 12.213341 12.313456 11.264018 10.001448 44 H 7.089045 8.246155 8.555589 7.777355 6.541475 45 H 5.419132 6.517998 6.812555 6.091504 4.901709 46 H 6.433542 7.420461 7.299720 6.144563 4.914761 47 H 6.774007 7.930231 8.086158 7.123688 5.812311 48 H 7.826133 8.928375 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421552 7.185102 7.198472 33 H 3.146062 3.667067 4.075648 4.067788 3.593454 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335662 9.140608 10.510370 11.159340 10.518546 38 H 10.050174 10.625910 12.011058 12.843931 12.381468 39 H 8.135199 8.166975 9.449456 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458372 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321363 3.651563 4.732840 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021872 4.968830 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748187 8.540547 5.215072 5.204980 37 H 9.141722 8.398297 9.278389 5.632251 6.814791 38 H 11.035855 9.143795 10.905528 7.020990 8.938992 39 H 9.430104 7.381658 9.485155 5.010803 8.078686 40 H 7.114324 6.455582 7.563572 2.741053 5.624204 41 H 3.368866 5.263975 4.229925 3.170420 4.520191 42 H 3.389600 7.965407 4.834775 6.929700 6.060201 43 H 2.135722 7.988061 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678458 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024519 46 H 4.246286 7.404449 6.242973 2.640670 3.062152 47 H 4.424730 8.586368 6.822061 3.872558 2.512545 48 H 3.062972 7.870789 5.724483 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305618 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802574 10.084120 7.318148 5.417769 42 H 11.087428 12.242480 13.915506 11.560492 9.477025 43 H 9.722763 11.166655 13.133753 11.533039 9.224050 44 H 6.024552 7.103988 9.055548 8.290723 6.096729 45 H 4.825723 5.525519 7.338724 6.660949 4.587024 46 H 5.803485 6.868659 8.445220 6.372336 4.036962 47 H 5.371173 6.958324 8.858513 7.543621 5.157157 48 H 6.700474 8.105884 9.917544 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490576 6.393714 6.056792 4.762206 4.403496 47 H 4.891593 6.870750 5.982616 4.904770 4.822386 48 H 3.550469 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695441092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000014 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 0.000000479 0.000000157 2 9 0.000000307 0.000000989 0.000000594 3 9 -0.000000227 0.000000565 -0.000000004 4 8 -0.000000076 -0.000000006 -0.000000059 5 7 0.000000484 -0.000000164 0.000000439 6 7 0.000000594 -0.000000416 0.000000360 7 7 0.000000890 -0.000000411 0.000000628 8 7 -0.000000181 0.000000036 -0.000000220 9 7 -0.000000420 -0.000001965 -0.000001030 10 6 0.000000699 -0.000000572 0.000000334 11 6 0.000000780 0.000000028 0.000000584 12 6 0.000000398 0.000000116 0.000000397 13 6 0.000000017 0.000000330 0.000000149 14 6 -0.000000119 0.000000583 0.000000116 15 6 -0.000000454 0.000000732 -0.000000122 16 6 -0.000000154 0.000000313 -0.000000037 17 6 -0.000000105 0.000000075 0.000000001 18 6 -0.000000168 -0.000000197 -0.000000119 19 6 -0.000000502 -0.000001577 -0.000000996 20 6 -0.000000179 -0.000000563 -0.000000339 21 6 -0.000000132 -0.000000750 -0.000000393 22 6 -0.000000207 -0.000001102 -0.000000561 23 6 -0.000000228 -0.000001335 -0.000000663 24 6 -0.000000423 -0.000001068 -0.000000708 25 6 -0.000000390 -0.000000685 -0.000000545 26 6 0.000000040 0.000000567 0.000000216 27 6 -0.000000099 0.000000451 0.000000085 28 6 -0.000000103 0.000000668 0.000000143 29 6 0.000000021 0.000000996 0.000000361 30 6 0.000000151 0.000001093 0.000000536 31 6 0.000000159 0.000000901 0.000000448 32 1 0.000000739 -0.000000913 0.000000329 33 1 0.000000718 0.000000266 0.000000678 34 1 -0.000000125 -0.000000085 -0.000000152 35 1 0.000000006 0.000000794 0.000000280 36 1 -0.000000051 0.000000032 -0.000000039 37 1 -0.000000002 -0.000000646 -0.000000222 38 1 -0.000000132 -0.000001276 -0.000000530 39 1 -0.000000529 -0.000001189 -0.000000879 40 1 -0.000000415 -0.000000553 -0.000000555 41 1 -0.000000192 0.000000208 -0.000000091 42 1 0.000000015 0.000001159 0.000000412 43 1 0.000000261 0.000001352 0.000000686 44 1 0.000000524 0.000000410 0.000000557 45 1 0.000000387 -0.000000016 0.000000343 46 1 -0.000000588 0.000000516 -0.000000315 47 1 -0.000000574 0.000000904 -0.000000176 48 1 -0.000000469 0.000000928 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 3.46D-11 DEPred=-3.37D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.33082317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 -0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57520 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53495 -0.00000 0.00000 -0.00001 -0.00001 0.53494 D17 1.53885 -0.00000 0.00000 -0.00001 -0.00001 1.53884 D18 -0.60676 -0.00000 0.00000 -0.00001 -0.00001 -0.60677 D19 -2.64701 -0.00000 0.00000 -0.00001 -0.00001 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 -0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 -0.00000 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-0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12673 0.00000 0.00000 0.00000 0.00000 3.12673 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.835015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976225 6.694768 2 9 0 -1.996085 10.814593 2.800340 3 9 0 2.385676 9.362124 -0.037216 4 8 0 1.081143 8.426680 4.478198 5 7 0 1.112114 11.203155 5.091037 6 7 0 2.121020 10.930793 5.943349 7 7 0 2.693674 12.620088 4.554211 8 7 0 -0.489478 7.380935 6.490352 9 7 0 3.765179 4.212900 11.971172 10 6 0 3.042575 11.805250 5.581968 11 6 0 1.470622 12.207270 4.271772 12 6 0 -0.110446 10.433806 5.115694 13 6 0 -0.055379 9.193669 4.183585 14 6 0 -1.352720 8.342378 4.378588 15 6 0 -1.365410 7.118362 3.455846 16 6 0 -1.475688 7.893890 5.808074 17 6 0 -2.183916 7.277341 8.050176 18 6 0 -0.864558 7.032011 7.769082 19 6 0 2.980338 4.693048 11.260704 20 6 0 0.123025 6.437691 8.679483 21 6 0 -0.115291 6.360957 10.059322 22 6 0 0.815499 5.787397 10.908882 23 6 0 2.015229 5.282799 10.387685 24 6 0 2.268802 5.360806 9.012039 25 6 0 1.328255 5.933724 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184633 9.290385 1.977404 28 6 0 1.298768 9.721226 0.664968 29 6 0 0.334484 10.506830 0.054044 30 6 0 -0.784008 10.869550 0.796803 31 6 0 -0.896215 10.438665 2.108268 32 1 0 3.999151 11.859984 6.084398 33 1 0 0.817755 12.603234 3.506334 34 1 0 0.899804 7.981509 5.328989 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733925 7.069907 8.956932 37 1 0 -1.029183 6.767787 10.479555 38 1 0 0.623816 5.734973 11.975144 39 1 0 3.197290 4.970218 8.609488 40 1 0 1.519201 5.987897 7.105242 41 1 0 1.957974 8.676791 2.422372 42 1 0 0.457839 10.824855 -0.975041 43 1 0 -1.571153 11.482235 0.371394 44 1 0 -0.941236 11.084640 4.838251 45 1 0 -0.252090 10.109418 6.148104 46 1 0 -0.484091 6.498937 3.637848 47 1 0 -2.259489 6.516007 3.635507 48 1 0 -1.365080 7.426620 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915342 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880615 5.595564 2.843474 0.000000 6 N 5.929234 5.180980 6.188532 3.081979 1.348521 7 N 7.626369 5.322567 5.638297 4.493407 2.190254 8 N 2.553722 5.260804 7.402754 2.758478 4.374077 9 N 9.342942 12.683796 13.138452 9.005812 10.160644 10 C 7.209977 5.840116 6.162435 4.059588 2.080916 11 C 6.591074 4.015310 5.244002 3.806201 1.344607 12 C 4.083915 3.010232 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712598 3.806515 5.595230 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333105 9.520158 4.973995 5.918812 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567880 12.239154 7.971784 9.161690 20 C 3.979761 7.629693 9.468513 4.746037 6.046891 21 C 4.695408 8.721530 10.825983 6.070223 7.045372 22 C 6.069392 9.946163 11.621583 6.956298 7.953977 23 C 6.759371 10.210739 11.200745 6.758590 7.995043 24 C 6.292598 9.301520 9.895112 5.600521 7.130585 25 C 4.977810 7.982465 8.958203 4.462490 6.107434 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144013 30 C 6.921815 2.342287 3.607605 4.795735 4.706061 31 C 5.601525 1.352775 4.066060 3.684372 3.676240 32 H 7.996716 6.915253 6.805642 4.783536 3.123007 33 H 6.773491 3.408131 5.051724 4.296219 2.134982 34 H 4.098489 4.775626 5.736730 0.977193 3.237391 35 H 2.843254 2.285818 6.224884 3.355214 4.111651 36 H 2.447841 7.243667 10.599966 6.037768 6.842580 37 H 4.419285 8.733950 11.357566 6.574320 7.300258 38 H 6.766167 10.809415 12.671115 7.978636 8.805134 39 H 7.118210 9.740332 9.732063 5.787293 7.454996 40 H 4.921870 7.361142 7.946754 3.611221 5.605503 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363313 2.554622 4.507585 5.765148 5.436252 44 H 4.147551 2.310565 6.148624 3.359227 2.072243 45 H 3.493722 3.840093 6.765681 2.719872 2.043210 46 H 4.204662 4.648917 5.471700 2.621515 5.175838 47 H 3.462404 4.386881 6.570147 3.939622 5.954463 48 H 4.608775 3.468554 4.877589 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440203 6.428828 0.000000 9 N 9.174312 11.262338 7.627447 0.000000 10 C 1.320809 1.357195 5.733683 9.949265 0.000000 11 C 2.201495 1.321381 5.661943 11.333830 2.085490 12 C 2.431347 3.599747 3.369476 10.035822 3.469843 13 C 3.294098 4.408515 2.965741 10.002562 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733890 6.924707 3.169295 10.357386 6.776256 16 C 4.709288 6.425940 1.304314 8.888203 5.980348 17 C 6.026517 8.034775 2.305407 7.756078 7.342359 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241490 10.387357 6.482331 1.162447 9.101392 20 C 5.627289 7.864359 2.461130 5.389824 6.850479 21 C 6.544137 8.796207 3.730672 4.829841 7.723933 22 C 7.267423 9.518144 4.875012 3.508292 8.339691 23 C 7.187709 9.398166 5.085758 2.591224 8.166561 24 C 6.361090 8.529357 4.248287 3.509031 7.341320 25 C 5.528318 7.723608 2.867694 4.831147 6.642108 26 C 4.020024 4.364045 4.422004 11.336533 4.649149 27 C 4.392776 4.472591 5.178353 11.502846 4.771727 28 C 5.477267 5.047313 6.527625 12.816204 5.617909 29 C 6.168903 5.503012 7.202513 13.906874 6.291072 30 C 5.910150 5.410802 6.683837 13.779427 6.198070 31 C 4.904461 4.860920 5.358900 12.560479 5.426621 32 H 2.100158 2.150233 6.354090 9.653328 1.081882 33 H 3.230263 2.148814 6.155130 12.277561 3.145609 34 H 3.250705 5.033355 1.907763 8.156678 4.390496 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896276 8.924534 3.349373 7.712748 8.196451 37 H 6.916036 9.122433 4.071974 5.633673 8.120444 38 H 8.100661 10.332442 5.833657 3.490685 9.141737 39 H 6.617788 8.672913 4.888206 3.492413 7.477130 40 H 5.113161 7.202299 2.520602 5.645557 6.203437 41 H 4.183825 4.542641 4.921151 10.694480 4.576752 42 H 7.116284 6.228519 8.275873 14.908416 7.115925 43 H 6.706930 6.081070 7.445289 14.692669 6.967130 44 H 3.259190 3.956116 4.080558 10.965844 4.116205 45 H 2.519570 4.185868 2.760091 9.209533 3.748490 46 H 5.634118 6.957471 2.985755 9.629463 6.661376 47 H 6.633651 7.914395 3.468599 10.539651 7.738002 48 H 6.077376 6.932103 4.175957 11.318647 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206676 4.782650 4.811809 3.912256 4.669378 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372461 8.959375 8.919461 8.913838 9.256537 20 C 7.384577 5.359481 5.276395 4.929843 5.474042 21 C 8.377961 6.405277 6.523199 6.142312 6.763309 22 C 9.257170 7.483817 7.588856 7.339880 7.878806 23 C 9.254690 7.671066 7.620576 7.537463 7.927699 24 C 8.365482 6.824783 6.588371 6.593486 6.867881 25 C 7.388019 5.626405 5.333141 5.231901 5.558176 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582388 2.532631 3.619746 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654218 29 C 4.687380 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626977 33 H 1.081165 2.856223 3.584154 4.860728 5.903607 34 H 4.393244 2.660800 1.921889 2.471305 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125358 5.740520 5.871100 4.948550 5.668962 37 H 8.624011 6.561613 6.817069 6.309184 7.040485 38 H 10.097011 8.346869 8.551741 8.271210 8.857156 39 H 8.612322 7.280007 6.928637 7.069269 7.210602 40 H 6.834582 5.136162 4.614364 4.607185 4.787173 41 H 4.015231 3.823539 2.724450 3.859962 3.813352 42 H 5.519587 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282114 6.756337 27 C 4.868423 7.230354 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214325 7.959012 12.720562 9.088494 31 C 4.527719 6.852622 6.606899 11.480717 7.760639 32 H 6.766100 7.943250 7.057134 8.899274 7.152627 33 H 5.721522 7.617195 7.213856 11.286189 8.078244 34 H 2.424904 4.172534 3.157305 7.094212 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609860 43 H 6.514817 8.776122 8.661961 13.615660 9.866205 44 H 3.377438 5.133834 5.001945 9.873151 6.122242 45 H 2.553699 3.920522 3.531730 8.119380 4.475507 46 H 2.763882 4.792073 4.182825 8.565713 5.078428 47 H 2.689415 4.480473 4.393009 9.429877 5.578906 48 H 3.434330 5.703754 5.399354 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022839 7.913540 6.703400 27 C 8.694178 9.600963 9.353259 8.130382 7.046299 28 C 10.076946 10.983912 10.711870 9.467197 8.407667 29 C 10.839563 11.846178 11.700407 10.510415 9.369543 30 C 10.323219 11.429823 11.446944 10.351619 9.121682 31 C 8.969772 10.100252 10.178812 9.135866 7.874093 32 H 7.935234 8.383770 8.106391 7.335155 6.827063 33 H 9.098255 10.062473 10.118088 9.212551 8.154969 34 H 5.102221 5.996369 5.841028 4.723040 3.529149 35 H 6.800781 8.069994 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272122 5.286903 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245272 9.037406 8.658445 7.383501 6.400738 42 H 11.916879 12.912456 12.737793 11.527236 10.408345 43 H 11.054545 12.213351 12.313457 11.264009 10.001440 44 H 7.089073 8.246179 8.555599 7.777348 6.541465 45 H 5.419160 6.518023 6.812564 6.091497 4.901697 46 H 6.433536 7.420456 7.299719 6.144567 4.914766 47 H 6.773996 7.930221 8.086156 7.123693 5.812318 48 H 7.826130 8.928372 8.927830 7.816195 6.534733 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602834 6.421571 7.185122 7.198488 33 H 3.146048 3.667042 4.075623 4.067772 3.593448 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294858 8.306589 9.594205 10.024419 9.210167 37 H 8.335683 9.140626 10.510388 11.159359 10.518567 38 H 10.050189 10.625924 12.011071 12.843945 12.381484 39 H 8.135182 8.166956 9.449437 10.585147 10.568391 40 H 5.882133 6.108444 7.447380 8.458351 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321361 3.651560 4.732837 5.438466 5.221469 47 H 4.004153 4.723182 5.635488 5.956697 5.402649 48 H 2.662883 3.187415 3.923984 4.232596 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021868 4.968817 0.000000 35 H 2.829145 7.117636 4.768027 3.475603 0.000000 36 H 7.850472 8.748177 8.540559 5.215072 5.204980 37 H 9.141744 8.398333 9.278438 5.632267 6.814800 38 H 11.035871 9.143824 10.905565 7.021002 8.938998 39 H 9.430088 7.381594 9.485109 5.010787 8.078681 40 H 7.114304 6.455516 7.563521 2.741025 5.624197 41 H 3.368866 5.263987 4.229898 3.170420 4.520192 42 H 3.389600 7.965429 4.834759 6.929699 6.060202 43 H 2.135722 7.988078 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641384 2.557892 45 H 4.104093 4.597998 3.787167 2.554565 3.024514 46 H 4.246283 7.404451 6.242959 2.640671 3.062152 47 H 4.424729 8.586368 6.822056 3.872558 2.512546 48 H 3.062969 7.870795 5.724472 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084132 7.318127 5.417744 42 H 11.087428 12.242499 13.915520 11.560474 9.477005 43 H 9.722764 11.166677 13.133770 11.533023 9.224031 44 H 6.024562 7.104032 9.055582 8.290705 6.096704 45 H 4.825728 5.525562 7.338758 6.660931 4.586995 46 H 5.803483 6.868651 8.445212 6.372343 4.036975 47 H 5.371169 6.958307 8.858499 7.543632 5.157175 48 H 6.700471 8.105880 9.917539 8.081710 5.697190 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490575 6.393710 6.056788 4.762208 4.403497 47 H 4.891593 6.870749 5.982614 4.904772 4.822385 48 H 3.550470 5.129568 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695820029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000003 0.000006 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2923 2430. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 0.000000508 0.000000131 2 9 0.000000278 0.000001010 0.000000599 3 9 -0.000000242 0.000000569 0.000000003 4 8 -0.000000118 0.000000035 -0.000000091 5 7 0.000000607 -0.000000018 0.000000406 6 7 0.000000564 -0.000000532 0.000000234 7 7 0.000000756 -0.000000278 0.000000529 8 7 -0.000000221 -0.000000029 -0.000000104 9 7 -0.000000472 -0.000001922 -0.000001073 10 6 0.000000741 -0.000000681 0.000000501 11 6 0.000000656 -0.000000093 0.000000605 12 6 0.000000389 0.000000176 0.000000410 13 6 0.000000078 0.000000335 0.000000152 14 6 -0.000000128 0.000000602 0.000000083 15 6 -0.000000438 0.000000714 -0.000000134 16 6 0.000000021 0.000000305 0.000000068 17 6 -0.000000060 0.000000057 -0.000000058 18 6 -0.000000134 -0.000000126 -0.000000264 19 6 -0.000000329 -0.000001706 -0.000000849 20 6 -0.000000240 -0.000000538 -0.000000352 21 6 -0.000000133 -0.000000745 -0.000000349 22 6 -0.000000135 -0.000001119 -0.000000536 23 6 -0.000000402 -0.000001229 -0.000000738 24 6 -0.000000432 -0.000001084 -0.000000743 25 6 -0.000000311 -0.000000756 -0.000000563 26 6 0.000000041 0.000000562 0.000000241 27 6 -0.000000093 0.000000463 0.000000061 28 6 -0.000000093 0.000000663 0.000000173 29 6 0.000000014 0.000001003 0.000000368 30 6 0.000000174 0.000001107 0.000000481 31 6 0.000000183 0.000000874 0.000000454 32 1 0.000000804 -0.000000907 0.000000338 33 1 0.000000757 0.000000242 0.000000738 34 1 -0.000000124 -0.000000111 -0.000000137 35 1 -0.000000016 0.000000787 0.000000276 36 1 -0.000000037 0.000000020 -0.000000026 37 1 -0.000000007 -0.000000600 -0.000000222 38 1 -0.000000107 -0.000001251 -0.000000538 39 1 -0.000000545 -0.000001210 -0.000000864 40 1 -0.000000449 -0.000000560 -0.000000563 41 1 -0.000000194 0.000000203 -0.000000102 42 1 0.000000016 0.000001155 0.000000417 43 1 0.000000259 0.000001352 0.000000695 44 1 0.000000503 0.000000377 0.000000552 45 1 0.000000401 0.000000020 0.000000341 46 1 -0.000000587 0.000000514 -0.000000312 47 1 -0.000000587 0.000000902 -0.000000170 48 1 -0.000000470 0.000000940 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000569 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 0.000000024 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -3.77D-11 DEPred=-6.84D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.22636489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000018 0.000004 NO Predicted change in Energy=-6.481466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385681 9.362134 -0.037213 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112110 11.203155 5.091038 6 7 0 2.121025 10.930788 5.943337 7 7 0 2.693657 12.620104 4.554216 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765176 4.212901 11.971176 10 6 0 3.042572 11.805255 5.581959 11 6 0 1.470605 12.207282 4.271783 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365405 7.118358 3.455841 16 6 0 -1.475687 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980336 4.693048 11.260706 20 6 0 0.123024 6.437689 8.679482 21 6 0 -0.115278 6.360987 10.059325 22 6 0 0.815511 5.787427 10.908886 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268788 5.360774 9.012036 25 6 0 1.328241 5.933692 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977406 28 6 0 1.298773 9.721233 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999152 11.859988 6.084382 33 1 0 0.817728 12.603252 3.506356 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211590 8.976506 4.141968 36 1 0 -2.733925 7.069901 8.956929 37 1 0 -1.029158 6.767843 10.479558 38 1 0 0.623840 5.735029 11.975151 39 1 0 3.197264 4.970163 8.609483 40 1 0 1.519176 5.987842 7.105235 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571149 11.482240 0.371398 44 1 0 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6.333102 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336440 19 C 8.183347 11.567878 12.239157 7.971784 9.161690 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721517 10.825976 6.070213 7.045349 22 C 6.069393 9.946152 11.621577 6.956290 7.953957 23 C 6.759370 10.210736 11.200747 6.758590 7.995043 24 C 6.292597 9.301526 9.895123 5.600531 7.130606 25 C 4.977808 7.982473 8.958214 4.462502 6.107457 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795735 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996723 6.915245 6.805622 4.783536 3.123007 33 H 6.773481 3.408122 5.051752 4.296236 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842579 37 H 4.419286 8.733927 11.357551 6.574302 7.300217 38 H 6.766168 10.809398 12.671104 7.978623 8.805102 39 H 7.118208 9.740345 9.732083 5.787312 7.455033 40 H 4.921867 7.361159 7.946775 3.611248 5.605549 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436245 44 H 4.147543 2.310566 6.148627 3.359227 2.072243 45 H 3.493723 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648920 5.471703 2.621514 5.175840 47 H 3.462407 4.386883 6.570148 3.939622 5.954464 48 H 4.608777 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428834 0.000000 9 N 9.174316 11.262349 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949275 0.000000 11 C 2.201495 1.321381 5.661946 11.333836 2.085491 12 C 2.431347 3.599747 3.369474 10.035817 3.469843 13 C 3.294093 4.408519 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924711 3.169295 10.357387 6.776256 16 C 4.709292 6.425943 1.304314 8.888202 5.980353 17 C 6.026524 8.034775 2.305407 7.756076 7.342364 18 C 5.239039 7.363631 1.377528 6.858528 6.544696 19 C 8.241494 10.387368 6.482331 1.162447 9.101402 20 C 5.627293 7.864364 2.461130 5.389824 6.850486 21 C 6.544118 8.796186 3.730669 4.829841 7.723915 22 C 7.267407 9.518127 4.875010 3.508292 8.339676 23 C 7.187712 9.398175 5.085758 2.591224 8.166571 24 C 6.361116 8.529393 4.248289 3.509031 7.341355 25 C 5.528347 7.723644 2.867697 4.831147 6.642144 26 C 4.020013 4.364045 4.422004 11.336533 4.649142 27 C 4.392761 4.472595 5.178354 11.502848 4.771717 28 C 5.477250 5.047314 6.527625 12.816206 5.617896 29 C 6.168888 5.503007 7.202513 13.906875 6.291057 30 C 5.910138 5.410793 6.683837 13.779427 6.198057 31 C 4.904452 4.860914 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354099 9.653343 1.081882 33 H 3.230262 2.148814 6.155132 12.277565 3.145609 34 H 3.250704 5.033367 1.907763 8.156677 4.390502 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924532 3.349373 7.712745 8.196457 37 H 6.916001 9.122390 4.071968 5.633674 8.120405 38 H 8.100633 10.332409 5.833654 3.490685 9.141707 39 H 6.617830 8.672970 4.888209 3.492413 7.477186 40 H 5.113213 7.202361 2.520609 5.645557 6.203499 41 H 4.183810 4.542651 4.921152 10.694482 4.576746 42 H 7.116269 6.228513 8.275873 14.908417 7.115910 43 H 6.706919 6.081058 7.445289 14.692668 6.967116 44 H 3.259192 3.956113 4.080552 10.965836 4.116206 45 H 2.519574 4.185867 2.760088 9.209524 3.748492 46 H 5.634114 6.957480 2.985754 9.629464 6.661378 47 H 6.633650 7.914399 3.468600 10.539654 7.738003 48 H 6.077369 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206672 4.782645 4.811808 3.912256 4.669380 18 C 6.668398 4.379648 4.264189 3.667534 4.343078 19 C 10.372466 8.959369 8.919460 8.913838 9.256539 20 C 7.384577 5.359475 5.276393 4.929842 5.474043 21 C 8.377937 6.405254 6.523187 6.142308 6.763314 22 C 9.257150 7.483797 7.588846 7.339877 7.878810 23 C 9.254694 7.671060 7.620574 7.537462 7.927700 24 C 8.365510 6.824793 6.588379 6.593489 6.867879 25 C 7.388048 5.626418 5.333151 5.231904 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722125 3.582388 2.532631 3.619746 3.661448 28 C 4.383954 4.722564 3.806927 4.766821 4.654220 29 C 4.687382 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584164 4.860731 5.903616 34 H 4.393255 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740515 5.871099 4.948550 5.668964 37 H 8.623966 6.561576 6.817048 6.309177 7.040492 38 H 10.096977 8.346840 8.551725 8.271205 8.857163 39 H 8.612368 7.280029 6.928653 7.069274 7.210598 40 H 6.834635 5.136192 4.614386 4.607191 4.787165 41 H 4.015246 3.823539 2.724450 3.859963 3.813352 42 H 5.519589 6.129675 5.434664 6.172694 6.057648 43 H 4.999095 5.073584 4.697649 5.095491 5.347858 44 H 2.719969 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066955 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756336 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088493 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766106 7.943259 7.057143 8.899289 7.152638 33 H 5.721521 7.617186 7.213852 11.286192 8.078242 34 H 2.424905 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825987 2.737693 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916735 10.609860 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377432 5.133824 5.001936 9.873142 6.122233 45 H 2.553699 3.920518 3.531724 8.119371 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480477 4.393013 9.429881 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022838 7.913549 6.703410 27 C 8.694169 9.600955 9.353260 8.130392 7.046310 28 C 10.076937 10.983905 10.711871 9.467208 8.407677 29 C 10.839554 11.846169 11.700407 10.510425 9.369553 30 C 10.323208 11.429813 11.446943 10.351628 9.121691 31 C 8.969760 10.100241 10.178810 9.135874 7.874102 32 H 7.935220 8.383758 8.106405 7.335196 6.827103 33 H 9.098229 10.062451 10.118090 9.212576 8.154995 34 H 5.102212 5.996362 5.841028 4.723048 3.529161 35 H 6.800777 8.069990 8.397526 7.540879 6.166313 36 H 2.928335 4.248926 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037399 8.658447 7.383512 6.400750 42 H 11.916870 12.912448 12.737794 11.527246 10.408355 43 H 11.054534 12.213341 12.313456 11.264017 10.001448 44 H 7.089046 8.246156 8.555590 7.777355 6.541474 45 H 5.419133 6.517999 6.812555 6.091504 4.901708 46 H 6.433541 7.420461 7.299720 6.144563 4.914761 47 H 6.774007 7.930232 8.086159 7.123689 5.812312 48 H 7.826133 8.928375 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602820 6.421552 7.185102 7.198472 33 H 3.146062 3.667066 4.075647 4.067788 3.593454 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335663 9.140608 10.510371 11.159340 10.518547 38 H 10.050175 10.625911 12.011058 12.843931 12.381469 39 H 8.135198 8.166974 9.449456 10.585165 10.568408 40 H 5.882154 6.108466 7.447401 8.458371 8.302531 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021872 4.968830 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748187 8.540548 5.215072 5.204980 37 H 9.141723 8.398298 9.278391 5.632252 6.814791 38 H 11.035856 9.143796 10.905529 7.020990 8.938992 39 H 9.430104 7.381656 9.485154 5.010803 8.078686 40 H 7.114323 6.455580 7.563571 2.741052 5.624204 41 H 3.368866 5.263975 4.229925 3.170420 4.520192 42 H 3.389600 7.965408 4.834775 6.929700 6.060201 43 H 2.135722 7.988062 4.097726 6.552745 4.572316 44 H 2.805731 5.153782 2.678458 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024519 46 H 4.246286 7.404450 6.242973 2.640670 3.062152 47 H 4.424730 8.586369 6.822061 3.872558 2.512545 48 H 3.062972 7.870789 5.724483 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305617 0.000000 38 H 4.708092 2.456808 0.000000 39 H 6.301478 4.958980 4.305259 0.000000 40 H 4.763244 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802575 10.084120 7.318147 5.417768 42 H 11.087428 12.242480 13.915507 11.560492 9.477024 43 H 9.722763 11.166656 13.133754 11.533038 9.224049 44 H 6.024553 7.103990 9.055549 8.290723 6.096728 45 H 4.825724 5.525520 7.338725 6.660949 4.587023 46 H 5.803485 6.868658 8.445219 6.372336 4.036963 47 H 5.371173 6.958324 8.858513 7.543622 5.157159 48 H 6.700474 8.105884 9.917543 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393714 6.056792 4.762207 4.403496 47 H 4.891593 6.870750 5.982615 4.904770 4.822387 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695275970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000024 0.000003 -0.000006 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3281 3019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000000480 0.000000156 2 9 0.000000325 0.000000986 0.000000592 3 9 -0.000000208 0.000000557 -0.000000019 4 8 -0.000000087 -0.000000010 -0.000000048 5 7 0.000000523 -0.000000261 0.000000543 6 7 0.000000509 -0.000000374 0.000000300 7 7 0.000000998 -0.000000384 0.000000646 8 7 -0.000000210 0.000000053 -0.000000234 9 7 -0.000000479 -0.000001934 -0.000001083 10 6 0.000000687 -0.000000564 0.000000306 11 6 0.000000712 -0.000000003 0.000000599 12 6 0.000000402 0.000000164 0.000000375 13 6 0.000000005 0.000000323 0.000000133 14 6 -0.000000120 0.000000556 0.000000122 15 6 -0.000000471 0.000000758 -0.000000128 16 6 -0.000000105 0.000000316 0.000000012 17 6 -0.000000108 0.000000076 0.000000007 18 6 -0.000000129 -0.000000196 -0.000000154 19 6 -0.000000243 -0.000001724 -0.000000762 20 6 -0.000000176 -0.000000573 -0.000000343 21 6 -0.000000134 -0.000000741 -0.000000428 22 6 -0.000000361 -0.000001045 -0.000000514 23 6 -0.000000331 -0.000001279 -0.000000747 24 6 -0.000000398 -0.000001045 -0.000000860 25 6 -0.000000453 -0.000000649 -0.000000564 26 6 0.000000033 0.000000565 0.000000200 27 6 -0.000000134 0.000000458 0.000000123 28 6 -0.000000101 0.000000671 0.000000143 29 6 0.000000026 0.000001001 0.000000342 30 6 0.000000128 0.000001102 0.000000564 31 6 0.000000181 0.000000864 0.000000466 32 1 0.000000746 -0.000000914 0.000000331 33 1 0.000000709 0.000000282 0.000000661 34 1 -0.000000122 -0.000000083 -0.000000156 35 1 0.000000017 0.000000799 0.000000274 36 1 -0.000000067 0.000000026 -0.000000042 37 1 0.000000011 -0.000000665 -0.000000217 38 1 -0.000000115 -0.000001290 -0.000000504 39 1 -0.000000493 -0.000001206 -0.000000870 40 1 -0.000000403 -0.000000559 -0.000000532 41 1 -0.000000196 0.000000209 -0.000000095 42 1 0.000000017 0.000001161 0.000000404 43 1 0.000000260 0.000001355 0.000000679 44 1 0.000000524 0.000000402 0.000000581 45 1 0.000000399 -0.000000004 0.000000312 46 1 -0.000000580 0.000000515 -0.000000313 47 1 -0.000000567 0.000000901 -0.000000178 48 1 -0.000000469 0.000000921 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000569 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 0.000000037 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 5.00D-12 DEPred=-6.48D-12 R=-7.72D-01 Trust test=-7.72D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.51572976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 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 0.000025 0.000004 NO Predicted change in Energy=-1.177147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976221 6.694767 2 9 0 -1.996084 10.814596 2.800341 3 9 0 2.385671 9.362121 -0.037219 4 8 0 1.081142 8.426680 4.478197 5 7 0 1.112117 11.203153 5.091037 6 7 0 2.121020 10.930790 5.943352 7 7 0 2.693683 12.620079 4.554211 8 7 0 -0.489479 7.380937 6.490352 9 7 0 3.765182 4.212909 11.971174 10 6 0 3.042580 11.805243 5.581970 11 6 0 1.470630 12.207264 4.271771 12 6 0 -0.110445 10.433807 5.115694 13 6 0 -0.055380 9.193670 4.183585 14 6 0 -1.352721 8.342380 4.378589 15 6 0 -1.365414 7.118365 3.455846 16 6 0 -1.475689 7.893891 5.808075 17 6 0 -2.183918 7.277336 8.050175 18 6 0 -0.864559 7.032010 7.769082 19 6 0 2.980341 4.693054 11.260705 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115297 6.360947 10.059320 22 6 0 0.815494 5.787388 10.908881 23 6 0 2.015231 5.282804 10.387686 24 6 0 2.268809 5.360821 9.012041 25 6 0 1.328260 5.933737 8.171155 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184630 9.290383 1.977403 28 6 0 1.298765 9.721224 0.664967 29 6 0 0.334482 10.506830 0.054044 30 6 0 -0.784009 10.869551 0.796803 31 6 0 -0.896215 10.438667 2.108268 32 1 0 3.999154 11.859975 6.084403 33 1 0 0.817766 12.603228 3.506331 34 1 0 0.899803 7.981510 5.328989 35 1 0 -2.211592 8.976515 4.141974 36 1 0 -2.733928 7.069901 8.956930 37 1 0 -1.029194 6.767767 10.479552 38 1 0 0.623807 5.734956 11.975141 39 1 0 3.197301 4.970243 8.609492 40 1 0 1.519210 5.987918 7.105245 41 1 0 1.957971 8.676788 2.422370 42 1 0 0.457836 10.824854 -0.975041 43 1 0 -1.571153 11.482238 0.371395 44 1 0 -0.941233 11.084643 4.838250 45 1 0 -0.252090 10.109419 6.148104 46 1 0 -0.484095 6.498939 3.637846 47 1 0 -2.259493 6.516010 3.635508 48 1 0 -1.365084 7.426623 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880616 5.595565 2.843472 0.000000 6 N 5.929236 5.180982 6.188537 3.081979 1.348521 7 N 7.626374 5.322570 5.638297 4.493403 2.190254 8 N 2.553722 5.260804 7.402754 2.758477 4.374074 9 N 9.342943 12.683795 13.138452 9.005812 10.160638 10 C 7.209980 5.840118 6.162439 4.059586 2.080916 11 C 6.591080 4.015313 5.244000 3.806196 1.344607 12 C 4.083920 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806515 5.595228 2.956776 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261701 17 C 1.713113 6.333107 9.520158 4.973995 5.918815 18 C 2.540691 6.346392 8.771074 4.069493 5.336441 19 C 8.183348 11.567880 12.239154 7.971783 9.161684 20 C 3.979761 7.629693 9.468513 4.746036 6.046889 21 C 4.695407 8.721533 10.825986 6.070227 7.045377 22 C 6.069392 9.946166 11.621586 6.956301 7.953980 23 C 6.759371 10.210738 11.200745 6.758589 7.995038 24 C 6.292599 9.301516 9.895108 5.600517 7.130572 25 C 4.977810 7.982462 8.958199 4.462485 6.107421 26 C 5.260606 2.372589 3.623905 2.357199 3.010978 27 C 6.418348 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671301 29 C 7.834920 3.615025 2.350759 4.945469 5.144015 30 C 6.921817 2.342287 3.607605 4.795735 4.706063 31 C 5.601527 1.352774 4.066060 3.684372 3.676241 32 H 7.996718 6.915256 6.805648 4.783535 3.123007 33 H 6.773499 3.408134 5.051718 4.296213 2.134982 34 H 4.098490 4.775625 5.736730 0.977193 3.237388 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243669 10.599966 6.037769 6.842584 37 H 4.419284 8.733956 11.357572 6.574326 7.300271 38 H 6.766167 10.809418 12.671120 7.978640 8.805141 39 H 7.118211 9.740326 9.732057 5.787286 7.454977 40 H 4.921871 7.361136 7.946747 3.611211 5.605483 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112978 43 H 7.363314 2.554622 4.507585 5.765148 5.436254 44 H 4.147559 2.310565 6.148624 3.359227 2.072244 45 H 3.493727 3.840092 6.765682 2.719872 2.043209 46 H 4.204659 4.648916 5.471697 2.621516 5.175837 47 H 3.462400 4.386881 6.570146 3.939623 5.954463 48 H 4.608773 3.468554 4.877588 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440199 6.428824 0.000000 9 N 9.174303 11.262326 7.627448 0.000000 10 C 1.320809 1.357195 5.733679 9.949252 0.000000 11 C 2.201494 1.321381 5.661940 11.333821 2.085490 12 C 2.431346 3.599747 3.369476 10.035819 3.469843 13 C 3.294099 4.408514 2.965741 10.002561 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723479 15 C 5.733890 6.924705 3.169296 10.357389 6.776255 16 C 4.709286 6.425940 1.304314 8.888203 5.980347 17 C 6.026518 8.034778 2.305407 7.756078 7.342360 18 C 5.239032 7.363627 1.377528 6.858529 6.544688 19 C 8.241482 10.387346 6.482332 1.162447 9.101380 20 C 5.627284 7.864354 2.461130 5.389825 6.850473 21 C 6.544140 8.796211 3.730673 4.829842 7.723937 22 C 7.267424 9.518145 4.875013 3.508292 8.339692 23 C 7.187701 9.398156 5.085759 2.591224 8.166551 24 C 6.361073 8.529338 4.248287 3.509032 7.341300 25 C 5.528301 7.723590 2.867693 4.831147 6.642089 26 C 4.020026 4.364045 4.422004 11.336533 4.649151 27 C 4.392780 4.472590 5.178353 11.502846 4.771729 28 C 5.477271 5.047314 6.527624 12.816204 5.617913 29 C 6.168907 5.503014 7.202512 13.906874 6.291077 30 C 5.910153 5.410805 6.683837 13.779427 6.198074 31 C 4.904464 4.860923 5.358900 12.560478 5.426623 32 H 2.100158 2.150233 6.354085 9.653312 1.081882 33 H 3.230263 2.148814 6.155128 12.277553 3.145609 34 H 3.250703 5.033350 1.907762 8.156677 4.390492 35 H 5.082882 6.124314 3.320606 10.941214 6.138535 36 H 6.896277 8.924538 3.349373 7.712749 8.196454 37 H 6.916048 9.122447 4.071975 5.633674 8.120456 38 H 8.100668 10.332449 5.833658 3.490685 9.141743 39 H 6.617764 8.672885 4.888205 3.492414 7.477101 40 H 5.113136 7.202272 2.520601 5.645557 6.203409 41 H 4.183829 4.542639 4.921150 10.694480 4.576754 42 H 7.116289 6.228522 8.275873 14.908416 7.115930 43 H 6.706933 6.081074 7.445289 14.692669 6.967134 44 H 3.259190 3.956117 4.080558 10.965842 4.116206 45 H 2.519569 4.185868 2.760090 9.209531 3.748489 46 H 5.634119 6.957468 2.985757 9.629468 6.661375 47 H 6.633651 7.914394 3.468600 10.539655 7.738002 48 H 6.077377 6.932102 4.175958 11.318651 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206681 4.782654 4.811811 3.912256 4.669377 18 C 6.668399 4.379655 4.264191 3.667535 4.343077 19 C 10.372453 8.959372 8.919460 8.913839 9.256541 20 C 7.384574 5.359481 5.276395 4.929843 5.474043 21 C 8.377966 6.405283 6.523203 6.142313 6.763309 22 C 9.257172 7.483821 7.588859 7.339881 7.878806 23 C 9.254683 7.671064 7.620575 7.537463 7.927701 24 C 8.365467 6.824775 6.588367 6.593486 6.867885 25 C 7.388005 5.626397 5.333136 5.231901 5.558180 26 C 3.299395 2.514436 1.523585 2.534723 2.994945 27 C 3.722112 3.582389 2.532631 3.619745 3.661445 28 C 4.383944 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350803 5.121834 5.093486 30 C 4.352962 4.392765 3.848346 4.420318 4.634645 31 C 3.662054 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856224 3.584152 4.860728 5.903605 34 H 4.393240 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125363 5.740524 5.871102 4.948550 5.668960 37 H 8.624024 6.561625 6.817075 6.309186 7.040484 38 H 10.097019 8.346876 8.551745 8.271211 8.857156 39 H 8.612299 7.279996 6.928631 7.069268 7.210608 40 H 6.834560 5.136148 4.614356 4.607183 4.787179 41 H 4.015227 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057645 43 H 4.999104 5.073584 4.697649 5.095491 5.347855 44 H 2.719975 1.091225 2.188402 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066942 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451104 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451261 2.423766 25 C 4.157942 3.762352 2.485222 3.716717 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539434 30 C 5.869056 8.214326 7.959012 12.720561 9.088494 31 C 4.527720 6.852623 6.606900 11.480717 7.760639 32 H 6.766098 7.943250 7.057130 8.899260 7.152620 33 H 5.721523 7.617201 7.213857 11.286182 8.078243 34 H 2.424904 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825993 2.737686 2.728292 4.581594 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881585 4.632050 2.674479 3.407269 40 H 3.779525 4.033442 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622582 13.916734 10.609860 43 H 6.514817 8.776123 8.661961 13.615660 9.866205 44 H 3.377440 5.133839 5.001948 9.873149 6.122243 45 H 2.553699 3.920526 3.531732 8.119378 4.475507 46 H 2.763882 4.792071 4.182825 8.565717 5.078429 47 H 2.689415 4.480470 4.393009 9.429881 5.578907 48 H 3.434330 5.703752 5.399354 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030449 9.070787 9.022838 7.913536 6.703396 27 C 8.694181 9.600965 9.353259 8.130378 7.046295 28 C 10.076949 10.983915 10.711870 9.467194 8.407663 29 C 10.839566 11.846180 11.700407 10.510411 9.369540 30 C 10.323222 11.429825 11.446944 10.351616 9.121678 31 C 8.969775 10.100254 10.178811 9.135863 7.874090 32 H 7.935236 8.383769 8.106378 7.335132 6.827042 33 H 9.098261 10.062476 10.118082 9.212537 8.154956 34 H 5.102224 5.996372 5.841028 4.723036 3.529144 35 H 6.800782 8.069995 8.397526 7.540875 6.166308 36 H 2.928329 4.248923 5.272123 5.286905 4.290650 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037408 8.658445 7.383497 6.400734 42 H 11.916882 12.912459 12.737793 11.527233 10.408342 43 H 11.054548 12.213354 12.313457 11.264006 10.001436 44 H 7.089079 8.246184 8.555598 7.777342 6.541459 45 H 5.419167 6.518027 6.812563 6.091490 4.901690 46 H 6.433536 7.420457 7.299722 6.144572 4.914771 47 H 6.773994 7.930220 8.086159 7.123700 5.812324 48 H 7.826130 8.928373 8.927832 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619012 5.602838 6.421576 7.185127 7.198493 33 H 3.146044 3.667036 4.075617 4.067768 3.593447 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335689 9.140632 10.510394 11.159365 10.518573 38 H 10.050194 10.625928 12.011076 12.843950 12.381488 39 H 8.135175 8.166949 9.449431 10.585141 10.568385 40 H 5.882125 6.108436 7.447373 8.458344 8.302506 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732835 5.438465 5.221468 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464859 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021864 4.968812 0.000000 35 H 2.829145 7.117636 4.768029 3.475603 0.000000 36 H 7.850474 8.748177 8.540566 5.215073 5.204980 37 H 9.141750 8.398345 9.278453 5.632273 6.814802 38 H 11.035876 9.143829 10.905573 7.021005 8.938999 39 H 9.430082 7.381561 9.485089 5.010781 8.078679 40 H 7.114298 6.455485 7.563501 2.741015 5.624196 41 H 3.368866 5.263990 4.229891 3.170420 4.520192 42 H 3.389600 7.965436 4.834756 6.929700 6.060202 43 H 2.135722 7.988083 4.097728 6.552744 4.572316 44 H 2.805729 5.153781 2.678468 3.641383 2.557893 45 H 4.104093 4.597997 3.787168 2.554565 3.024513 46 H 4.246282 7.404449 6.242955 2.640673 3.062152 47 H 4.424729 8.586367 6.822055 3.872559 2.512546 48 H 3.062968 7.870796 5.724470 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305598 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301488 4.958979 4.305259 0.000000 40 H 4.763256 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802596 10.084136 7.318121 5.417735 42 H 11.087429 12.242505 13.915525 11.560468 9.476998 43 H 9.722766 11.166683 13.133774 11.533017 9.224025 44 H 6.024569 7.104044 9.055590 8.290695 6.096692 45 H 4.825732 5.525574 7.338766 6.660920 4.586981 46 H 5.803481 6.868649 8.445212 6.372350 4.036983 47 H 5.371165 6.958301 8.858496 7.543641 5.157185 48 H 6.700469 8.105879 9.917539 8.081716 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490573 6.393708 6.056787 4.762209 4.403497 47 H 4.891591 6.870747 5.982613 4.904774 4.822384 48 H 3.550469 5.129567 4.542699 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696367058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000027 -0.000005 0.000010 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000158 0.000000512 0.000000127 2 9 0.000000253 0.000001016 0.000000612 3 9 -0.000000264 0.000000577 0.000000021 4 8 -0.000000107 0.000000032 -0.000000113 5 7 0.000000609 0.000000107 0.000000287 6 7 0.000000646 -0.000000617 0.000000320 7 7 0.000000596 -0.000000320 0.000000506 8 7 -0.000000189 -0.000000059 -0.000000040 9 7 -0.000000443 -0.000001939 -0.000001047 10 6 0.000000771 -0.000000663 0.000000515 11 6 0.000000722 -0.000000037 0.000000575 12 6 0.000000351 0.000000136 0.000000417 13 6 0.000000090 0.000000312 0.000000174 14 6 -0.000000120 0.000000613 0.000000060 15 6 -0.000000431 0.000000703 -0.000000133 16 6 0.000000005 0.000000314 0.000000019 17 6 -0.000000023 0.000000061 -0.000000074 18 6 -0.000000167 -0.000000137 -0.000000219 19 6 -0.000000458 -0.000001635 -0.000000964 20 6 -0.000000251 -0.000000527 -0.000000363 21 6 -0.000000108 -0.000000750 -0.000000349 22 6 -0.000000039 -0.000001158 -0.000000559 23 6 -0.000000401 -0.000001224 -0.000000749 24 6 -0.000000443 -0.000001099 -0.000000651 25 6 -0.000000284 -0.000000784 -0.000000514 26 6 0.000000041 0.000000564 0.000000277 27 6 -0.000000045 0.000000457 0.000000012 28 6 -0.000000101 0.000000666 0.000000172 29 6 0.000000013 0.000000997 0.000000391 30 6 0.000000204 0.000001102 0.000000439 31 6 0.000000160 0.000000901 0.000000431 32 1 0.000000802 -0.000000910 0.000000343 33 1 0.000000779 0.000000214 0.000000777 34 1 -0.000000135 -0.000000105 -0.000000132 35 1 -0.000000034 0.000000798 0.000000275 36 1 -0.000000024 0.000000023 -0.000000031 37 1 -0.000000015 -0.000000587 -0.000000218 38 1 -0.000000103 -0.000001242 -0.000000555 39 1 -0.000000570 -0.000001209 -0.000000858 40 1 -0.000000453 -0.000000563 -0.000000582 41 1 -0.000000190 0.000000203 -0.000000099 42 1 0.000000014 0.000001152 0.000000431 43 1 0.000000260 0.000001348 0.000000704 44 1 0.000000499 0.000000387 0.000000530 45 1 0.000000387 0.000000003 0.000000377 46 1 -0.000000583 0.000000512 -0.000000309 47 1 -0.000000592 0.000000905 -0.000000164 48 1 -0.000000470 0.000000951 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000570 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 0.000000041 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 1.09D-11 DEPred=-1.18D-11 R=-9.27D-01 Trust test=-9.27D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.23285911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 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0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.557346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037212 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693652 12.620110 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212897 11.971176 10 6 0 3.042571 11.805259 5.581955 11 6 0 1.470599 12.207286 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455841 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183916 7.277337 8.050173 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980334 4.693045 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360992 10.059326 22 6 0 0.815513 5.787431 10.908887 23 6 0 2.015226 5.282797 10.387686 24 6 0 2.268784 5.360767 9.012036 25 6 0 1.328238 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334490 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859992 6.084376 33 1 0 0.817721 12.603256 3.506359 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029153 6.767854 10.479560 38 1 0 0.623844 5.735037 11.975153 39 1 0 3.197259 4.970150 8.609482 40 1 0 1.519171 5.987831 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941241 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180974 6.188509 3.081973 1.348521 7 N 7.626366 5.322554 5.638302 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138457 9.005814 10.160649 10 C 7.209982 5.840105 6.162418 4.059592 2.080916 11 C 6.591067 4.015299 5.244016 3.806217 1.344607 12 C 4.083911 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239158 7.971785 9.161694 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721515 10.825975 6.070212 7.045347 22 C 6.069393 9.946151 11.621577 6.956289 7.953957 23 C 6.759370 10.210736 11.200748 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130613 25 C 4.977808 7.982475 8.958217 4.462505 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921814 2.342287 3.607605 4.795735 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915243 6.805616 4.783537 3.123007 33 H 6.773477 3.408119 5.051759 4.296240 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037768 6.842579 37 H 4.419286 8.733924 11.357548 6.574299 7.300212 38 H 6.766169 10.809395 12.671102 7.978621 8.805100 39 H 7.118208 9.740349 9.732087 5.787316 7.455043 40 H 4.921866 7.361162 7.946780 3.611254 5.605560 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174322 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949284 0.000000 11 C 2.201495 1.321381 5.661948 11.333842 2.085491 12 C 2.431347 3.599747 3.369474 10.035818 3.469843 13 C 3.294092 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241500 10.387376 6.482331 1.162447 9.101410 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544118 8.796185 3.730669 4.829842 7.723916 22 C 7.267408 9.518128 4.875009 3.508292 8.339678 23 C 7.187718 9.398181 5.085758 2.591224 8.166578 24 C 6.361125 8.529404 4.248289 3.509031 7.341367 25 C 5.528356 7.723654 2.867697 4.831147 6.642155 26 C 4.020010 4.364045 4.422004 11.336534 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047314 6.527625 12.816207 5.617892 29 C 6.168883 5.503005 7.202513 13.906877 6.291053 30 C 5.910134 5.410791 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653353 1.081882 33 H 3.230263 2.148814 6.155133 12.277570 3.145609 34 H 3.250705 5.033370 1.907764 8.156678 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924532 3.349372 7.712745 8.196459 37 H 6.915997 9.122384 4.071967 5.633675 8.120401 38 H 8.100632 10.332408 5.833653 3.490685 9.141707 39 H 6.617842 8.672986 4.888210 3.492413 7.477202 40 H 5.113225 7.202376 2.520609 5.645557 6.203514 41 H 4.183807 4.542654 4.921153 10.694484 4.576744 42 H 7.116264 6.228511 8.275874 14.908419 7.115905 43 H 6.706916 6.081055 7.445289 14.692669 6.967113 44 H 3.259193 3.956112 4.080551 10.965836 4.116205 45 H 2.519575 4.185867 2.760088 9.209524 3.748493 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932106 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811807 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372471 8.959370 8.919460 8.913838 9.256538 20 C 7.384579 5.359474 5.276393 4.929842 5.474043 21 C 8.377935 6.405251 6.523186 6.142308 6.763315 22 C 9.257150 7.483795 7.588845 7.339877 7.878810 23 C 9.254698 7.671061 7.620575 7.537462 7.927699 24 C 8.365519 6.824796 6.588381 6.593489 6.867877 25 C 7.388056 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350804 5.121835 5.093489 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125351 5.740514 5.871098 4.948550 5.668965 37 H 8.623959 6.561570 6.817045 6.309176 7.040493 38 H 10.096974 8.346836 8.551723 8.271205 8.857163 39 H 8.612381 7.280034 6.928657 7.069275 7.210596 40 H 6.834648 5.136199 4.614391 4.607192 4.787162 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519589 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898119 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869056 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057148 8.899299 7.152644 33 H 5.721520 7.617183 7.213852 11.286197 8.078244 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866203 44 H 3.377431 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913551 6.703412 27 C 8.694168 9.600954 9.353261 8.130395 7.046313 28 C 10.076936 10.983904 10.711872 9.467210 8.407680 29 C 10.839552 11.846168 11.700408 10.510427 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135876 7.874105 32 H 7.935221 8.383762 8.106414 7.335209 6.827116 33 H 9.098226 10.062450 10.118093 9.212584 8.155002 34 H 5.102211 5.996361 5.841029 4.723051 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400753 42 H 11.916868 12.912447 12.737794 11.527249 10.408358 43 H 11.054532 12.213340 12.313456 11.264019 10.001450 44 H 7.089042 8.246153 8.555590 7.777357 6.541477 45 H 5.419130 6.517996 6.812555 6.091507 4.901712 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930233 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602816 6.421547 7.185097 7.198468 33 H 3.146065 3.667072 4.075653 4.067792 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843930 12.381467 39 H 8.135202 8.166979 9.449460 10.585169 10.568411 40 H 5.882158 6.108471 7.447405 8.458375 8.302535 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850471 8.748191 8.540545 5.215073 5.204980 37 H 9.141719 8.398295 9.278383 5.632249 6.814790 38 H 11.035854 9.143797 10.905525 7.020989 8.938991 39 H 9.430107 7.381674 9.485166 5.010806 8.078687 40 H 7.114327 6.455597 7.563582 2.741057 5.624205 41 H 3.368866 5.263972 4.229931 3.170420 4.520192 42 H 3.389600 7.965402 4.834778 6.929699 6.060201 43 H 2.135722 7.988057 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242977 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872558 2.512544 48 H 3.062972 7.870788 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318152 5.417773 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722762 11.166652 13.133752 11.533041 9.224052 44 H 6.024550 7.103983 9.055545 8.290728 6.096734 45 H 4.825723 5.525514 7.338721 6.660954 4.587029 46 H 5.803485 6.868659 8.445220 6.372334 4.036960 47 H 5.371174 6.958326 8.858515 7.543619 5.157155 48 H 6.700474 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694318950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000030 0.000006 -0.000011 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1409 181. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000000476 0.000000153 2 9 0.000000358 0.000000976 0.000000578 3 9 -0.000000188 0.000000549 -0.000000036 4 8 -0.000000097 -0.000000007 -0.000000024 5 7 0.000000600 -0.000000336 0.000000641 6 7 0.000000376 -0.000000271 0.000000195 7 7 0.000001131 -0.000000285 0.000000581 8 7 -0.000000227 0.000000076 -0.000000304 9 7 -0.000000404 -0.000001983 -0.000001015 10 6 0.000000667 -0.000000657 0.000000375 11 6 0.000000577 -0.000000119 0.000000656 12 6 0.000000461 0.000000223 0.000000364 13 6 -0.000000018 0.000000349 0.000000111 14 6 -0.000000124 0.000000541 0.000000138 15 6 -0.000000483 0.000000773 -0.000000126 16 6 -0.000000120 0.000000296 0.000000066 17 6 -0.000000164 0.000000078 0.000000017 18 6 -0.000000097 -0.000000168 -0.000000225 19 6 -0.000000630 -0.000001475 -0.000001110 20 6 -0.000000173 -0.000000566 -0.000000383 21 6 -0.000000118 -0.000000781 -0.000000287 22 6 -0.000000138 -0.000001150 -0.000000582 23 6 -0.000000179 -0.000001372 -0.000000623 24 6 -0.000000420 -0.000001067 -0.000000587 25 6 -0.000000355 -0.000000679 -0.000000584 26 6 0.000000039 0.000000558 0.000000165 27 6 -0.000000182 0.000000462 0.000000174 28 6 -0.000000090 0.000000665 0.000000144 29 6 0.000000033 0.000001005 0.000000317 30 6 0.000000093 0.000001108 0.000000613 31 6 0.000000192 0.000000841 0.000000489 32 1 0.000000772 -0.000000900 0.000000332 33 1 0.000000714 0.000000307 0.000000637 34 1 -0.000000106 -0.000000089 -0.000000159 35 1 0.000000035 0.000000794 0.000000276 36 1 -0.000000097 0.000000022 -0.000000016 37 1 -0.000000022 -0.000000667 -0.000000224 38 1 -0.000000150 -0.000001280 -0.000000560 39 1 -0.000000538 -0.000001165 -0.000000890 40 1 -0.000000408 -0.000000542 -0.000000544 41 1 -0.000000203 0.000000212 -0.000000099 42 1 0.000000019 0.000001165 0.000000390 43 1 0.000000260 0.000001360 0.000000671 44 1 0.000000526 0.000000393 0.000000606 45 1 0.000000409 0.000000005 0.000000268 46 1 -0.000000580 0.000000518 -0.000000315 47 1 -0.000000560 0.000000896 -0.000000185 48 1 -0.000000469 0.000000912 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000059 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -5.00D-12 DEPred=-1.56D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-7.02928488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.319866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976218 6.694767 2 9 0 -1.996084 10.814600 2.800342 3 9 0 2.385665 9.362113 -0.037222 4 8 0 1.081140 8.426680 4.478197 5 7 0 1.112122 11.203150 5.091038 6 7 0 2.121020 10.930788 5.943359 7 7 0 2.693698 12.620065 4.554209 8 7 0 -0.489480 7.380942 6.490354 9 7 0 3.765187 4.212919 11.971174 10 6 0 3.042586 11.805233 5.581975 11 6 0 1.470644 12.207254 4.271766 12 6 0 -0.110443 10.433809 5.115693 13 6 0 -0.055382 9.193672 4.183585 14 6 0 -1.352724 8.342384 4.378590 15 6 0 -1.365420 7.118369 3.455847 16 6 0 -1.475691 7.893894 5.808076 17 6 0 -2.183920 7.277332 8.050174 18 6 0 -0.864561 7.032011 7.769082 19 6 0 2.980344 4.693063 11.260705 20 6 0 0.123024 6.437693 8.679483 21 6 0 -0.115307 6.360926 10.059317 22 6 0 0.815485 5.787369 10.908878 23 6 0 2.015233 5.282809 10.387686 24 6 0 2.268821 5.360849 9.012045 25 6 0 1.328271 5.933762 8.171159 26 6 0 0.068224 9.646935 2.734245 27 6 0 1.184626 9.290380 1.977401 28 6 0 1.298760 9.721220 0.664965 29 6 0 0.334478 10.506827 0.054042 30 6 0 -0.784011 10.869551 0.796802 31 6 0 -0.896217 10.438669 2.108268 32 1 0 3.999158 11.859963 6.084412 33 1 0 0.817785 12.603217 3.506321 34 1 0 0.899801 7.981511 5.328989 35 1 0 -2.211594 8.976521 4.141977 36 1 0 -2.733931 7.069895 8.956928 37 1 0 -1.029214 6.767725 10.479547 38 1 0 0.623790 5.734920 11.975136 39 1 0 3.197323 4.970290 8.609498 40 1 0 1.519230 5.987959 7.105251 41 1 0 1.957966 8.676783 2.422368 42 1 0 0.457831 10.824850 -0.975044 43 1 0 -1.571155 11.482239 0.371395 44 1 0 -0.941229 11.084648 4.838249 45 1 0 -0.252090 10.109422 6.148103 46 1 0 -0.484102 6.498942 3.637845 47 1 0 -2.259499 6.516015 3.635510 48 1 0 -1.365092 7.426627 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915349 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880619 5.595568 2.843470 0.000000 6 N 5.929238 5.180984 6.188548 3.081981 1.348521 7 N 7.626380 5.322575 5.638295 4.493395 2.190254 8 N 2.553722 5.260804 7.402753 2.758476 4.374071 9 N 9.342943 12.683793 13.138450 9.005810 10.160628 10 C 7.209983 5.840122 6.162447 4.059583 2.080916 11 C 6.591089 4.015317 5.243994 3.806188 1.344607 12 C 4.083926 3.010232 5.825086 2.419678 1.444700 13 C 4.031225 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874929 2.437359 3.842790 15 C 3.712591 3.806514 5.595226 2.956777 5.049505 16 C 1.734742 4.224666 7.157740 2.930840 4.261701 17 C 1.713113 6.333110 9.520157 4.973996 5.918820 18 C 2.540692 6.346393 8.771073 4.069494 5.336441 19 C 8.183348 11.567878 12.239152 7.971781 9.161675 20 C 3.979761 7.629694 9.468512 4.746036 6.046886 21 C 4.695407 8.721540 10.825992 6.070234 7.045390 22 C 6.069391 9.946171 11.621590 6.956306 7.953989 23 C 6.759371 10.210738 11.200743 6.758588 7.995032 24 C 6.292600 9.301510 9.895100 5.600508 7.130550 25 C 4.977812 7.982455 8.958191 4.462475 6.107399 26 C 5.260608 2.372589 3.623905 2.357199 3.010980 27 C 6.418349 3.621794 2.346561 2.647766 3.654953 28 C 7.588037 4.075698 1.342902 4.032856 4.671303 29 C 7.834921 3.615025 2.350759 4.945468 5.144018 30 C 6.921819 2.342287 3.607605 4.795735 4.706067 31 C 5.601529 1.352774 4.066060 3.684372 3.676244 32 H 7.996719 6.915260 6.805660 4.783533 3.123007 33 H 6.773510 3.408139 5.051702 4.296203 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237384 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243672 10.599965 6.037770 6.842590 37 H 4.419283 8.733970 11.357583 6.574339 7.300298 38 H 6.766166 10.809428 12.671128 7.978649 8.805159 39 H 7.118212 9.740314 9.732043 5.787271 7.454943 40 H 4.921873 7.361123 7.946732 3.611190 5.605444 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112982 43 H 7.363317 2.554622 4.507585 5.765148 5.436257 44 H 4.147569 2.310565 6.148623 3.359227 2.072244 45 H 3.493733 3.840090 6.765683 2.719873 2.043209 46 H 4.204655 4.648915 5.471693 2.621516 5.175836 47 H 3.462393 4.386881 6.570143 3.939623 5.954462 48 H 4.608769 3.468552 4.877587 3.357384 5.253589 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440194 6.428817 0.000000 9 N 9.174291 11.262307 7.627447 0.000000 10 C 1.320809 1.357195 5.733672 9.949233 0.000000 11 C 2.201494 1.321381 5.661935 11.333808 2.085491 12 C 2.431346 3.599747 3.369475 10.035816 3.469843 13 C 3.294101 4.408511 2.965740 10.002559 4.286391 14 C 4.606000 5.890919 2.475703 10.044542 5.723478 15 C 5.733892 6.924702 3.169298 10.357392 6.776255 16 C 4.709284 6.425938 1.304314 8.888203 5.980344 17 C 6.026518 8.034782 2.305407 7.756078 7.342360 18 C 5.239029 7.363624 1.377528 6.858529 6.544683 19 C 8.241470 10.387329 6.482332 1.162447 9.101363 20 C 5.627278 7.864348 2.461131 5.389824 6.850465 21 C 6.544151 8.796224 3.730675 4.829841 7.723947 22 C 7.267431 9.518153 4.875014 3.508291 8.339697 23 C 7.187691 9.398143 5.085759 2.591224 8.166536 24 C 6.361046 8.529305 4.248285 3.509031 7.341265 25 C 5.528274 7.723559 2.867691 4.831147 6.642056 26 C 4.020032 4.364044 4.422003 11.336531 4.649155 27 C 4.392788 4.472587 5.178352 11.502844 4.771735 28 C 5.477281 5.047314 6.527623 12.816202 5.617920 29 C 6.168916 5.503017 7.202512 13.906872 6.291085 30 C 5.910160 5.410810 6.683837 13.779425 6.198082 31 C 4.904469 4.860926 5.358900 12.560476 5.426629 32 H 2.100158 2.150233 6.354077 9.653289 1.081882 33 H 3.230262 2.148814 6.155124 12.277542 3.145609 34 H 3.250701 5.033342 1.907761 8.156676 4.390487 35 H 5.082881 6.124315 3.320606 10.941213 6.138535 36 H 6.896278 8.924544 3.349373 7.712751 8.196455 37 H 6.916073 9.122477 4.071979 5.633672 8.120483 38 H 8.100684 10.332468 5.833660 3.490685 9.141760 39 H 6.617723 8.672834 4.888203 3.492413 7.477050 40 H 5.113091 7.202223 2.520598 5.645556 6.203358 41 H 4.183838 4.542633 4.921149 10.694477 4.576758 42 H 7.116299 6.228525 8.275872 14.908414 7.115940 43 H 6.706939 6.081081 7.445289 14.692667 6.967142 44 H 3.259189 3.956119 4.080560 10.965840 4.116206 45 H 2.519566 4.185868 2.760090 9.209529 3.748488 46 H 5.634120 6.957462 2.985759 9.629472 6.661373 47 H 6.633651 7.914391 3.468602 10.539658 7.738000 48 H 6.077381 6.932100 4.175960 11.318654 6.976907 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379084 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882664 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965547 2.519062 1.503228 2.479230 17 C 7.206687 4.782660 4.811813 3.912256 4.669374 18 C 6.668399 4.379658 4.264193 3.667535 4.343077 19 C 10.372441 8.959370 8.919459 8.913839 9.256543 20 C 7.384570 5.359482 5.276395 4.929843 5.474044 21 C 8.377980 6.405297 6.523210 6.142315 6.763307 22 C 9.257181 7.483832 7.588865 7.339883 7.878806 23 C 9.254674 7.671063 7.620575 7.537464 7.927704 24 C 8.365441 6.824763 6.588359 6.593485 6.867891 25 C 7.387979 5.626384 5.333128 5.231899 5.558186 26 C 3.299392 2.514436 1.523585 2.534722 2.994944 27 C 3.722106 3.582389 2.532631 3.619745 3.661444 28 C 4.383940 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081693 4.350803 5.121834 5.093484 30 C 4.352963 4.392765 3.848346 4.420318 4.634644 31 C 3.662055 3.108387 2.562023 3.123647 3.613933 32 H 3.130444 4.456585 5.211674 6.627657 7.626976 33 H 1.081165 2.856224 3.584146 4.860727 5.903600 34 H 4.393232 2.660799 1.921889 2.471306 3.063479 35 H 4.900343 2.736174 2.167518 1.093514 2.153953 36 H 8.125371 5.740531 5.871104 4.948549 5.668956 37 H 8.624054 6.561650 6.817090 6.309191 7.040480 38 H 10.097038 8.346893 8.551754 8.271214 8.857154 39 H 8.612258 7.279974 6.928618 7.069266 7.210616 40 H 6.834517 5.136123 4.614339 4.607180 4.787189 41 H 4.015219 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129676 5.434664 6.172693 6.057643 43 H 4.999108 5.073584 4.697649 5.095491 5.347854 44 H 2.719977 1.091225 2.188402 2.810806 4.221652 45 H 3.299901 1.091403 2.176379 2.732214 4.175422 46 H 6.066936 4.219815 2.782661 2.168291 1.092490 47 H 6.834397 4.707281 3.511177 2.170260 1.092926 48 H 5.862709 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227525 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594633 2.534367 1.468797 4.227378 0.000000 21 C 4.719501 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403250 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942167 3.762423 2.451260 2.423766 25 C 4.157942 3.762354 2.485222 3.716716 1.401771 26 C 3.860734 6.240695 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513785 7.360891 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573663 8.983879 8.545986 12.899215 9.539433 30 C 5.869056 8.214328 7.959013 12.720560 9.088494 31 C 4.527720 6.852625 6.606901 11.480715 7.760639 32 H 6.766095 7.943248 7.057124 8.899239 7.152609 33 H 5.721524 7.617210 7.213859 11.286172 8.078241 34 H 2.424904 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215166 6.603761 2.939191 37 H 4.825996 2.737682 2.728293 4.581593 2.162592 38 H 6.863061 5.066320 4.646345 2.673804 3.406756 39 H 6.183241 5.881587 4.632050 2.674479 3.407269 40 H 3.779523 4.033446 2.685735 4.591232 2.151710 41 H 4.885278 7.126422 6.265723 9.748410 6.894348 42 H 7.638045 10.050785 9.622582 13.916732 10.609860 43 H 6.514818 8.776125 8.661962 13.615658 9.866206 44 H 3.377444 5.133848 5.001953 9.873148 6.122247 45 H 2.553700 3.920533 3.531735 8.119377 4.475510 46 H 2.763882 4.792068 4.182825 8.565721 5.078431 47 H 2.689414 4.480465 4.393008 9.429884 5.578907 48 H 3.434330 5.703750 5.399354 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030456 9.070792 9.022837 7.913529 6.703388 27 C 8.694188 9.600970 9.353257 8.130370 7.046286 28 C 10.076955 10.983920 10.711869 9.467186 8.407655 29 C 10.839573 11.846185 11.700406 10.510404 9.369532 30 C 10.323229 11.429831 11.446943 10.351609 9.121671 31 C 8.969782 10.100260 10.178811 9.135856 7.874083 32 H 7.935245 8.383773 8.106360 7.335093 6.827006 33 H 9.098276 10.062487 10.118075 9.212514 8.154933 34 H 5.102230 5.996377 5.841027 4.723028 3.529135 35 H 6.800785 8.069996 8.397526 7.540873 6.166306 36 H 2.928325 4.248921 5.272125 5.286909 4.290655 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873767 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396663 3.873380 3.393764 2.142666 1.084233 41 H 8.245281 9.037413 8.658443 7.383489 6.400725 42 H 11.916888 12.912464 12.737792 11.527226 10.408334 43 H 11.054555 12.213360 12.313456 11.263999 10.001430 44 H 7.089095 8.246196 8.555598 7.777331 6.541449 45 H 5.419182 6.518039 6.812563 6.091478 4.901677 46 H 6.433534 7.420457 7.299726 6.144580 4.914779 47 H 6.773988 7.930216 8.086162 7.123709 5.812334 48 H 7.826129 8.928373 8.927835 7.816204 6.534741 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619017 5.602846 6.421587 7.185139 7.198502 33 H 3.146036 3.667023 4.075604 4.067759 3.593444 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294861 8.306590 9.594206 10.024421 9.210170 37 H 8.335702 9.140644 10.510406 11.159377 10.518586 38 H 10.050203 10.625937 12.011084 12.843959 12.381497 39 H 8.135162 8.166935 9.449417 10.585128 10.568373 40 H 5.882110 6.108419 7.447357 8.458330 8.302492 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928772 4.984971 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321358 3.651555 4.732831 5.438461 5.221465 47 H 4.004152 4.723180 5.635485 5.956694 5.402648 48 H 2.662881 3.187414 3.923981 4.232592 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464866 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431291 5.021859 4.968803 0.000000 35 H 2.829146 7.117635 4.768031 3.475603 0.000000 36 H 7.850476 8.748176 8.540577 5.215074 5.204980 37 H 9.141763 8.398371 9.278484 5.632284 6.814807 38 H 11.035885 9.143845 10.905594 7.021013 8.939002 39 H 9.430070 7.381503 9.485051 5.010768 8.078676 40 H 7.114284 6.455430 7.563462 2.740994 5.624192 41 H 3.368866 5.263997 4.229876 3.170420 4.520191 42 H 3.389600 7.965448 4.834747 6.929700 6.060202 43 H 2.135722 7.988093 4.097729 6.552744 4.572317 44 H 2.805728 5.153781 2.678472 3.641384 2.557894 45 H 4.104092 4.597995 3.787170 2.554565 3.024510 46 H 4.246280 7.404448 6.242947 2.640675 3.062152 47 H 4.424728 8.586366 6.822052 3.872560 2.512546 48 H 3.062967 7.870799 5.724464 3.738028 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305588 0.000000 38 H 4.708080 2.456805 0.000000 39 H 6.301493 4.958979 4.305259 0.000000 40 H 4.763262 4.299823 4.957985 2.472732 0.000000 41 H 8.203443 8.802607 10.084144 7.318106 5.417717 42 H 11.087430 12.242517 13.915534 11.560455 9.476985 43 H 9.722768 11.166696 13.133784 11.533005 9.224013 44 H 6.024579 7.104070 9.055608 8.290676 6.096671 45 H 4.825739 5.525601 7.338784 6.660900 4.586955 46 H 5.803478 6.868645 8.445210 6.372361 4.036997 47 H 5.371160 6.958290 8.858488 7.543655 5.157202 48 H 6.700466 8.105877 9.917538 8.081723 5.697204 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476564 5.984917 4.528540 0.000000 45 H 4.562664 7.194097 6.082345 1.772483 0.000000 46 H 3.490570 6.393705 6.056785 4.762209 4.403498 47 H 4.891590 6.870746 5.982613 4.904776 4.822384 48 H 3.550469 5.129565 4.542697 4.412416 4.735865 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697884067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000041 -0.000010 0.000017 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2811 2689. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 0.000000516 0.000000117 2 9 0.000000216 0.000001028 0.000000622 3 9 -0.000000279 0.000000586 0.000000033 4 8 -0.000000110 0.000000027 -0.000000130 5 7 0.000000510 0.000000180 0.000000192 6 7 0.000000804 -0.000000728 0.000000410 7 7 0.000000456 -0.000000399 0.000000569 8 7 -0.000000204 -0.000000051 -0.000000024 9 7 -0.000000464 -0.000001920 -0.000001066 10 6 0.000000779 -0.000000578 0.000000458 11 6 0.000000890 0.000000074 0.000000532 12 6 0.000000276 0.000000057 0.000000439 13 6 0.000000113 0.000000288 0.000000185 14 6 -0.000000120 0.000000640 0.000000065 15 6 -0.000000413 0.000000682 -0.000000138 16 6 0.000000069 0.000000328 -0.000000038 17 6 0.000000005 0.000000062 -0.000000076 18 6 -0.000000217 -0.000000176 -0.000000126 19 6 -0.000000295 -0.000001752 -0.000000820 20 6 -0.000000260 -0.000000531 -0.000000314 21 6 -0.000000139 -0.000000714 -0.000000414 22 6 -0.000000133 -0.000001104 -0.000000546 23 6 -0.000000435 -0.000001202 -0.000000750 24 6 -0.000000445 -0.000001089 -0.000000793 25 6 -0.000000307 -0.000000788 -0.000000527 26 6 0.000000036 0.000000574 0.000000312 27 6 -0.000000005 0.000000457 -0.000000034 28 6 -0.000000111 0.000000666 0.000000187 29 6 -0.000000000 0.000000999 0.000000406 30 6 0.000000239 0.000001099 0.000000386 31 6 0.000000168 0.000000919 0.000000418 32 1 0.000000769 -0.000000919 0.000000335 33 1 0.000000770 0.000000188 0.000000795 34 1 -0.000000146 -0.000000092 -0.000000137 35 1 -0.000000050 0.000000795 0.000000275 36 1 0.000000018 0.000000024 -0.000000050 37 1 0.000000008 -0.000000575 -0.000000227 38 1 -0.000000095 -0.000001236 -0.000000524 39 1 -0.000000550 -0.000001233 -0.000000861 40 1 -0.000000468 -0.000000568 -0.000000583 41 1 -0.000000180 0.000000201 -0.000000100 42 1 0.000000013 0.000001148 0.000000445 43 1 0.000000259 0.000001344 0.000000713 44 1 0.000000497 0.000000398 0.000000497 45 1 0.000000378 0.000000002 0.000000425 46 1 -0.000000588 0.000000510 -0.000000311 47 1 -0.000000600 0.000000908 -0.000000159 48 1 -0.000000471 0.000000957 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000065 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 5.28D-11 DEPred=-3.32D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.93132296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46624 0.53376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 -0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 -0.00000 0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 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-0.00008 D98 -3.13311 0.00000 -0.00000 0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D100 0.00481 0.00000 -0.00000 0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 -0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 -0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D120 0.00086 0.00000 -0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 -0.00000 0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 -0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.078963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976218 6.694765 2 9 0 -1.996083 10.814595 2.800342 3 9 0 2.385675 9.362125 -0.037217 4 8 0 1.081143 8.426678 4.478197 5 7 0 1.112115 11.203154 5.091037 6 7 0 2.121024 10.930789 5.943344 7 7 0 2.693673 12.620090 4.554212 8 7 0 -0.489478 7.380935 6.490352 9 7 0 3.765179 4.212906 11.971176 10 6 0 3.042578 11.805247 5.581964 11 6 0 1.470620 12.207272 4.271775 12 6 0 -0.110444 10.433804 5.115696 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365411 7.118363 3.455844 16 6 0 -1.475688 7.893888 5.808073 17 6 0 -2.183918 7.277335 8.050173 18 6 0 -0.864559 7.032009 7.769081 19 6 0 2.980338 4.693052 11.260706 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115291 6.360960 10.059322 22 6 0 0.815500 5.787401 10.908883 23 6 0 2.015229 5.282802 10.387686 24 6 0 2.268802 5.360805 9.012040 25 6 0 1.328254 5.933722 8.171154 26 6 0 0.068228 9.646935 2.734247 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298768 9.721227 0.664968 29 6 0 0.334484 10.506832 0.054045 30 6 0 -0.784007 10.869552 0.796805 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999155 11.859980 6.084391 33 1 0 0.817750 12.603239 3.506341 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733927 7.069899 8.956929 37 1 0 -1.029182 6.767793 10.479554 38 1 0 0.623818 5.734981 11.975145 39 1 0 3.197289 4.970216 8.609490 40 1 0 1.519199 5.987892 7.105242 41 1 0 1.957974 8.676789 2.422370 42 1 0 0.457838 10.824858 -0.975039 43 1 0 -1.571152 11.482239 0.371397 44 1 0 -0.941235 11.084638 4.838254 45 1 0 -0.252087 10.109415 6.148105 46 1 0 -0.484093 6.498936 3.637846 47 1 0 -2.259490 6.516008 3.635505 48 1 0 -1.365080 7.426621 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880613 5.595563 2.843475 0.000000 6 N 5.929241 5.180978 6.188526 3.081976 1.348521 7 N 7.626373 5.322563 5.638299 4.493410 2.190254 8 N 2.553722 5.260803 7.402754 2.758478 4.374076 9 N 9.342942 12.683794 13.138454 9.005812 10.160641 10 C 7.209983 5.840113 6.162431 4.059588 2.080916 11 C 6.591077 4.015307 5.244006 3.806204 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333105 9.520158 4.973996 5.918816 18 C 2.540691 6.346390 8.771074 4.069494 5.336442 19 C 8.183348 11.567879 12.239156 7.971784 9.161686 20 C 3.979761 7.629692 9.468514 4.746037 6.046890 21 C 4.695408 8.721527 10.825983 6.070223 7.045369 22 C 6.069392 9.946161 11.621584 6.956298 7.953973 23 C 6.759370 10.210737 11.200746 6.758590 7.995041 24 C 6.292598 9.301520 9.895114 5.600522 7.130584 25 C 4.977810 7.982466 8.958205 4.462491 6.107434 26 C 5.260606 2.372589 3.623905 2.357199 3.010976 27 C 6.418348 3.621794 2.346561 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834919 3.615025 2.350759 4.945468 5.144012 30 C 6.921816 2.342287 3.607605 4.795735 4.706060 31 C 5.601526 1.352775 4.066060 3.684372 3.676238 32 H 7.996723 6.915251 6.805636 4.783535 3.123007 33 H 6.773492 3.408128 5.051734 4.296224 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237391 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842584 37 H 4.419284 8.733946 11.357565 6.574319 7.300254 38 H 6.766167 10.809411 12.671115 7.978635 8.805129 39 H 7.118210 9.740332 9.732067 5.787295 7.454997 40 H 4.921869 7.361144 7.946757 3.611224 5.605506 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112975 43 H 7.363313 2.554622 4.507585 5.765148 5.436250 44 H 4.147554 2.310565 6.148625 3.359227 2.072243 45 H 3.493728 3.840094 6.765681 2.719871 2.043210 46 H 4.204659 4.648918 5.471700 2.621515 5.175839 47 H 3.462401 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468555 4.877588 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440203 6.428828 0.000000 9 N 9.174309 11.262336 7.627447 0.000000 10 C 1.320809 1.357195 5.733684 9.949263 0.000000 11 C 2.201495 1.321381 5.661943 11.333828 2.085491 12 C 2.431347 3.599747 3.369474 10.035818 3.469843 13 C 3.294096 4.408516 2.965740 10.002561 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723480 15 C 5.733889 6.924708 3.169296 10.357389 6.776256 16 C 4.709289 6.425942 1.304314 8.888202 5.980350 17 C 6.026523 8.034779 2.305407 7.756077 7.342364 18 C 5.239037 7.363630 1.377528 6.858529 6.544693 19 C 8.241487 10.387356 6.482331 1.162447 9.101390 20 C 5.627289 7.864360 2.461131 5.389824 6.850480 21 C 6.544135 8.796205 3.730672 4.829841 7.723932 22 C 7.267421 9.518141 4.875011 3.508292 8.339689 23 C 7.187706 9.398165 5.085758 2.591224 8.166560 24 C 6.361089 8.529359 4.248288 3.509031 7.341321 25 C 5.528318 7.723611 2.867695 4.831146 6.642110 26 C 4.020020 4.364045 4.422004 11.336533 4.649147 27 C 4.392771 4.472592 5.178353 11.502847 4.771724 28 C 5.477262 5.047314 6.527624 12.816205 5.617905 29 C 6.168898 5.503010 7.202512 13.906875 6.291068 30 C 5.910146 5.410799 6.683837 13.779427 6.198066 31 C 4.904458 4.860918 5.358900 12.560478 5.426617 32 H 2.100158 2.150233 6.354091 9.653326 1.081882 33 H 3.230262 2.148814 6.155129 12.277558 3.145609 34 H 3.250703 5.033358 1.907763 8.156677 4.390497 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896283 8.924538 3.349373 7.712747 8.196458 37 H 6.916035 9.122429 4.071973 5.633673 8.120442 38 H 8.100658 10.332438 5.833657 3.490685 9.141734 39 H 6.617787 8.672916 4.888207 3.492413 7.477132 40 H 5.113162 7.202305 2.520604 5.645557 6.203441 41 H 4.183821 4.542645 4.921151 10.694481 4.576750 42 H 7.116280 6.228518 8.275873 14.908417 7.115921 43 H 6.706926 6.081067 7.445289 14.692668 6.967126 44 H 3.259191 3.956115 4.080555 10.965838 4.116206 45 H 2.519571 4.185867 2.760089 9.209527 3.748491 46 H 5.634117 6.957474 2.985756 9.629467 6.661376 47 H 6.633650 7.914396 3.468601 10.539655 7.738002 48 H 6.077373 6.932104 4.175958 11.318650 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206679 4.782651 4.811810 3.912256 4.669377 18 C 6.668399 4.379652 4.264191 3.667535 4.343077 19 C 10.372459 8.959371 8.919460 8.913839 9.256540 20 C 7.384576 5.359478 5.276394 4.929843 5.474043 21 C 8.377957 6.405273 6.523198 6.142311 6.763311 22 C 9.257166 7.483813 7.588855 7.339880 7.878808 23 C 9.254688 7.671062 7.620575 7.537463 7.927701 24 C 8.365484 6.824781 6.588371 6.593487 6.867884 25 C 7.388021 5.626404 5.333141 5.231902 5.558178 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722118 3.582389 2.532631 3.619745 3.661446 28 C 4.383949 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352959 4.392765 3.848346 4.420319 4.634646 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584157 4.860729 5.903610 34 H 4.393246 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125360 5.740522 5.871101 4.948550 5.668961 37 H 8.624005 6.561608 6.817066 6.309183 7.040486 38 H 10.097006 8.346863 8.551738 8.271209 8.857158 39 H 8.612324 7.280006 6.928638 7.069270 7.210605 40 H 6.834587 5.136163 4.614366 4.607186 4.787175 41 H 4.015236 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999100 5.073584 4.697649 5.095491 5.347856 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299899 1.091403 2.176379 2.732217 4.175423 46 H 6.066948 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267317 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756337 27 C 4.868423 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214325 7.959012 12.720561 9.088494 31 C 4.527720 6.852622 6.606899 11.480716 7.760638 32 H 6.766102 7.943256 7.057138 8.899273 7.152629 33 H 5.721522 7.617196 7.213855 11.286187 8.078243 34 H 2.424905 4.172535 3.157306 7.094212 3.769956 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825991 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674478 3.407269 40 H 3.779526 4.033439 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894349 42 H 7.638045 10.050784 9.622581 13.916735 10.609860 43 H 6.514817 8.776122 8.661960 13.615659 9.866205 44 H 3.377437 5.133834 5.001943 9.873146 6.122239 45 H 2.553700 3.920524 3.531729 8.119375 4.475504 46 H 2.763881 4.792071 4.182825 8.565717 5.078430 47 H 2.689415 4.480472 4.393011 9.429881 5.578909 48 H 3.434330 5.703753 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070783 9.022838 7.913541 6.703401 27 C 8.694178 9.600962 9.353259 8.130383 7.046301 28 C 10.076946 10.983912 10.711871 9.467199 8.407668 29 C 10.839562 11.846177 11.700407 10.510417 9.369545 30 C 10.323217 11.429821 11.446944 10.351620 9.121683 31 C 8.969770 10.100250 10.178811 9.135867 7.874094 32 H 7.935235 8.383769 8.106391 7.335156 6.827066 33 H 9.098250 10.062468 10.118086 9.212552 8.154971 34 H 5.102220 5.996369 5.841028 4.723040 3.529150 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658446 7.383503 6.400740 42 H 11.916878 12.912455 12.737793 11.527238 10.408347 43 H 11.054543 12.213350 12.313456 11.264010 10.001441 44 H 7.089067 8.246174 8.555594 7.777345 6.541464 45 H 5.419155 6.518017 6.812559 6.091494 4.901695 46 H 6.433538 7.420459 7.299722 6.144570 4.914769 47 H 6.773999 7.930225 8.086160 7.123697 5.812321 48 H 7.826131 8.928374 8.927832 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602830 6.421565 7.185116 7.198483 33 H 3.146052 3.667050 4.075631 4.067777 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335680 9.140624 10.510386 11.159356 10.518564 38 H 10.050187 10.625923 12.011070 12.843944 12.381482 39 H 8.135183 8.166958 9.449440 10.585150 10.568393 40 H 5.882135 6.108446 7.447383 8.458354 8.302515 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464852 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021868 4.968820 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850473 8.748185 8.540560 5.215073 5.204980 37 H 9.141740 8.398333 9.278431 5.632266 6.814798 38 H 11.035869 9.143823 10.905559 7.021001 8.938996 39 H 9.430090 7.381596 9.485113 5.010789 8.078682 40 H 7.114307 6.455519 7.563526 2.741027 5.624199 41 H 3.368866 5.263983 4.229906 3.170420 4.520192 42 H 3.389600 7.965423 4.834765 6.929700 6.060202 43 H 2.135722 7.988073 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678463 3.641383 2.557891 45 H 4.104093 4.597999 3.787166 2.554564 3.024515 46 H 4.246284 7.404450 6.242963 2.640672 3.062152 47 H 4.424729 8.586368 6.822057 3.872559 2.512545 48 H 3.062970 7.870793 5.724475 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318131 5.417747 42 H 11.087429 12.242496 13.915519 11.560477 9.477008 43 H 9.722765 11.166673 13.133767 11.533024 9.224034 44 H 6.024564 7.104025 9.055575 8.290703 6.096704 45 H 4.825731 5.525556 7.338751 6.660929 4.586994 46 H 5.803482 6.868652 8.445215 6.372347 4.036977 47 H 5.371167 6.958309 8.858502 7.543636 5.157177 48 H 6.700470 8.105881 9.917541 8.081713 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393711 6.056789 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822386 48 H 3.550469 5.129568 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695646573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000021 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1280 221. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000486 0.000000170 2 9 0.000000293 0.000001000 0.000000600 3 9 -0.000000227 0.000000564 -0.000000004 4 8 -0.000000086 0.000000005 -0.000000074 5 7 0.000000519 -0.000000214 0.000000515 6 7 0.000000530 -0.000000435 0.000000258 7 7 0.000000952 -0.000000377 0.000000673 8 7 -0.000000196 0.000000013 -0.000000197 9 7 -0.000000477 -0.000001924 -0.000001081 10 6 0.000000723 -0.000000548 0.000000330 11 6 0.000000696 -0.000000032 0.000000597 12 6 0.000000403 0.000000186 0.000000391 13 6 0.000000028 0.000000325 0.000000147 14 6 -0.000000121 0.000000583 0.000000092 15 6 -0.000000457 0.000000738 -0.000000127 16 6 -0.000000017 0.000000289 0.000000054 17 6 -0.000000113 0.000000071 -0.000000027 18 6 -0.000000169 -0.000000145 -0.000000212 19 6 -0.000000313 -0.000001700 -0.000000829 20 6 -0.000000197 -0.000000560 -0.000000340 21 6 -0.000000151 -0.000000743 -0.000000367 22 6 -0.000000225 -0.000001096 -0.000000538 23 6 -0.000000339 -0.000001271 -0.000000721 24 6 -0.000000414 -0.000001067 -0.000000765 25 6 -0.000000369 -0.000000700 -0.000000585 26 6 0.000000033 0.000000564 0.000000229 27 6 -0.000000095 0.000000455 0.000000077 28 6 -0.000000109 0.000000676 0.000000153 29 6 0.000000023 0.000000998 0.000000365 30 6 0.000000164 0.000001101 0.000000512 31 6 0.000000172 0.000000880 0.000000447 32 1 0.000000753 -0.000000918 0.000000328 33 1 0.000000706 0.000000273 0.000000672 34 1 -0.000000127 -0.000000098 -0.000000142 35 1 -0.000000005 0.000000800 0.000000273 36 1 -0.000000040 0.000000028 -0.000000047 37 1 0.000000006 -0.000000632 -0.000000224 38 1 -0.000000115 -0.000001266 -0.000000520 39 1 -0.000000521 -0.000001209 -0.000000874 40 1 -0.000000430 -0.000000559 -0.000000549 41 1 -0.000000192 0.000000204 -0.000000096 42 1 0.000000016 0.000001158 0.000000416 43 1 0.000000259 0.000001353 0.000000690 44 1 0.000000510 0.000000392 0.000000560 45 1 0.000000397 0.000000002 0.000000332 46 1 -0.000000579 0.000000514 -0.000000311 47 1 -0.000000577 0.000000901 -0.000000173 48 1 -0.000000470 0.000000934 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000016 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -6.73D-11 DEPred=-3.08D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.95053134D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91257 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 -0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 -0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 -0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 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2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 -0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11757 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11095 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 -0.00000 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0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.009893D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976216 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081142 8.426678 4.478196 5 7 0 1.112117 11.203152 5.091038 6 7 0 2.121023 10.930786 5.943348 7 7 0 2.693679 12.620083 4.554213 8 7 0 -0.489479 7.380936 6.490351 9 7 0 3.765182 4.212913 11.971176 10 6 0 3.042580 11.805241 5.581967 11 6 0 1.470625 12.207267 4.271775 12 6 0 -0.110444 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342378 4.378588 15 6 0 -1.365414 7.118364 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183919 7.277332 8.050173 18 6 0 -0.864560 7.032009 7.769080 19 6 0 2.980341 4.693058 11.260706 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115293 6.360955 10.059321 22 6 0 0.815498 5.787398 10.908882 23 6 0 2.015231 5.282805 10.387686 24 6 0 2.268806 5.360814 9.012041 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721227 0.664968 29 6 0 0.334483 10.506833 0.054045 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999156 11.859972 6.084397 33 1 0 0.817758 12.603234 3.506339 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733928 7.069895 8.956927 37 1 0 -1.029188 6.767782 10.479552 38 1 0 0.623813 5.734973 11.975143 39 1 0 3.197296 4.970231 8.609491 40 1 0 1.519204 5.987904 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457837 10.824858 -0.975040 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941234 11.084640 4.838253 45 1 0 -0.252088 10.109415 6.148105 46 1 0 -0.484096 6.498937 3.637844 47 1 0 -2.259493 6.516010 3.635505 48 1 0 -1.365084 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440886 3.880615 5.595564 2.843474 0.000000 6 N 5.929240 5.180980 6.188530 3.081977 1.348521 7 N 7.626375 5.322567 5.638298 4.493406 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683793 13.138453 9.005811 10.160635 10 C 7.209983 5.840115 6.162434 4.059586 2.080916 11 C 6.591081 4.015310 5.244004 3.806201 1.344607 12 C 4.083921 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712594 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333107 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971783 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695407 8.721529 10.825984 6.070224 7.045370 22 C 6.069392 9.946162 11.621584 6.956298 7.953973 23 C 6.759371 10.210737 11.200745 6.758589 7.995036 24 C 6.292598 9.301517 9.895111 5.600519 7.130575 25 C 4.977810 7.982464 8.958202 4.462488 6.107425 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706062 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996723 6.915253 6.805641 4.783534 3.123007 33 H 6.773497 3.408132 5.051727 4.296219 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224884 3.355214 4.111652 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733949 11.357568 6.574322 7.300259 38 H 6.766167 10.809413 12.671116 7.978637 8.805131 39 H 7.118210 9.740329 9.732062 5.787290 7.454984 40 H 4.921870 7.361140 7.946753 3.611218 5.605493 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868627 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436252 44 H 4.147559 2.310565 6.148624 3.359227 2.072243 45 H 3.493729 3.840093 6.765681 2.719872 2.043209 46 H 4.204658 4.648917 5.471699 2.621515 5.175838 47 H 3.462398 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440199 6.428825 0.000000 9 N 9.174301 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201494 1.321381 5.661940 11.333820 2.085490 12 C 2.431346 3.599747 3.369474 10.035815 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286390 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924706 3.169297 10.357391 6.776255 16 C 4.709287 6.425941 1.304314 8.888203 5.980348 17 C 6.026522 8.034779 2.305407 7.756078 7.342363 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241479 10.387346 6.482332 1.162447 9.101379 20 C 5.627284 7.864355 2.461131 5.389824 6.850474 21 C 6.544135 8.796205 3.730673 4.829841 7.723931 22 C 7.267418 9.518139 4.875012 3.508292 8.339686 23 C 7.187699 9.398156 5.085759 2.591224 8.166551 24 C 6.361077 8.529345 4.248287 3.509031 7.341306 25 C 5.528307 7.723598 2.867694 4.831147 6.642097 26 C 4.020022 4.364045 4.422004 11.336532 4.649148 27 C 4.392774 4.472591 5.178353 11.502846 4.771726 28 C 5.477265 5.047314 6.527624 12.816204 5.617908 29 C 6.168902 5.503012 7.202512 13.906874 6.291071 30 C 5.910149 5.410802 6.683837 13.779426 6.198070 31 C 4.904461 4.860921 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354086 9.653312 1.081882 33 H 3.230262 2.148815 6.155128 12.277551 3.145609 34 H 3.250701 5.033353 1.907762 8.156676 4.390493 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896281 8.924539 3.349373 7.712748 8.196457 37 H 6.916038 9.122435 4.071974 5.633673 8.120445 38 H 8.100659 10.332439 5.833657 3.490685 9.141734 39 H 6.617771 8.672897 4.888206 3.492413 7.477112 40 H 5.113147 7.202287 2.520603 5.645557 6.203423 41 H 4.183823 4.542642 4.921151 10.694480 4.576751 42 H 7.116284 6.228520 8.275873 14.908415 7.115925 43 H 6.706929 6.081071 7.445289 14.692667 6.967130 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760088 9.209526 3.748490 46 H 5.634117 6.957471 2.985758 9.629470 6.661375 47 H 6.633650 7.914395 3.468602 10.539658 7.738002 48 H 6.077374 6.932103 4.175959 11.318653 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668398 4.379653 4.264191 3.667535 4.343078 19 C 10.372451 8.959369 8.919459 8.913839 9.256542 20 C 7.384573 5.359478 5.276394 4.929843 5.474044 21 C 8.377959 6.405276 6.523199 6.142312 6.763311 22 C 9.257165 7.483814 7.588856 7.339881 7.878809 23 C 9.254682 7.671061 7.620574 7.537463 7.927703 24 C 8.365473 6.824776 6.588369 6.593487 6.867886 25 C 7.388011 5.626399 5.333138 5.231902 5.558181 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350804 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125363 5.740525 5.871102 4.948550 5.668960 37 H 8.624011 6.561614 6.817070 6.309184 7.040486 38 H 10.097008 8.346867 8.551740 8.271210 8.857159 39 H 8.612309 7.279999 6.928634 7.069270 7.210609 40 H 6.834572 5.136155 4.614361 4.607185 4.787179 41 H 4.015232 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057645 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959012 12.720561 9.088493 31 C 4.527720 6.852623 6.606899 11.480716 7.760638 32 H 6.766100 7.943254 7.057133 8.899260 7.152622 33 H 5.721523 7.617199 7.213856 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939189 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609860 43 H 6.514817 8.776123 8.661961 13.615659 9.866205 44 H 3.377439 5.133838 5.001945 9.873145 6.122240 45 H 2.553700 3.920526 3.531730 8.119373 4.475504 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480471 4.393011 9.429884 5.578910 48 H 3.434330 5.703752 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022838 7.913538 6.703398 27 C 8.694179 9.600963 9.353259 8.130380 7.046298 28 C 10.076947 10.983913 10.711870 9.467196 8.407666 29 C 10.839564 11.846178 11.700407 10.510414 9.369542 30 C 10.323219 11.429822 11.446943 10.351618 9.121681 31 C 8.969772 10.100251 10.178810 9.135865 7.874092 32 H 7.935232 8.383764 8.106379 7.335139 6.827050 33 H 9.098253 10.062469 10.118081 9.212543 8.154962 34 H 5.102221 5.996370 5.841028 4.723038 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658445 7.383500 6.400737 42 H 11.916880 12.912456 12.737793 11.527236 10.408344 43 H 11.054545 12.213351 12.313456 11.264008 10.001438 44 H 7.089071 8.246176 8.555594 7.777342 6.541460 45 H 5.419158 6.518020 6.812558 6.091490 4.901691 46 H 6.433538 7.420460 7.299725 6.144574 4.914772 47 H 6.773998 7.930225 8.086162 7.123701 5.812325 48 H 7.826131 8.928375 8.927834 7.816200 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421569 7.185121 7.198487 33 H 3.146050 3.667045 4.075626 4.067774 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335683 9.140627 10.510389 11.159359 10.518567 38 H 10.050189 10.625925 12.011072 12.843946 12.381484 39 H 8.135179 8.166954 9.449435 10.585146 10.568389 40 H 5.882131 6.108442 7.447378 8.458350 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711448 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021864 4.968816 0.000000 35 H 2.829146 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748183 8.540564 5.215073 5.204980 37 H 9.141744 8.398336 9.278439 5.632269 6.814799 38 H 11.035871 9.143821 10.905562 7.021002 8.938997 39 H 9.430086 7.381573 9.485099 5.010785 8.078681 40 H 7.114303 6.455499 7.563513 2.741021 5.624198 41 H 3.368866 5.263985 4.229900 3.170420 4.520192 42 H 3.389600 7.965428 4.834762 6.929700 6.060202 43 H 2.135722 7.988078 4.097729 6.552744 4.572317 44 H 2.805729 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242960 2.640674 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512545 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084133 7.318126 5.417741 42 H 11.087429 12.242499 13.915521 11.560472 9.477004 43 H 9.722766 11.166677 13.133769 11.533021 9.224030 44 H 6.024568 7.104032 9.055580 8.290697 6.096698 45 H 4.825733 5.525562 7.338755 6.660923 4.586987 46 H 5.803481 6.868652 8.445215 6.372351 4.036982 47 H 5.371166 6.958307 8.858501 7.543641 5.157183 48 H 6.700469 8.105880 9.917541 8.081717 5.697196 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982613 4.904773 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696510521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000070 0.000000507 0.000000146 2 9 0.000000299 0.000000994 0.000000589 3 9 -0.000000211 0.000000564 -0.000000016 4 8 -0.000000118 0.000000017 -0.000000063 5 7 0.000000629 -0.000000269 0.000000639 6 7 0.000000461 -0.000000429 0.000000095 7 7 0.000001029 -0.000000291 0.000000703 8 7 -0.000000299 0.000000053 -0.000000262 9 7 -0.000000428 -0.000001970 -0.000001031 10 6 0.000000689 -0.000000590 0.000000366 11 6 0.000000571 -0.000000088 0.000000596 12 6 0.000000449 0.000000224 0.000000404 13 6 0.000000018 0.000000331 0.000000122 14 6 -0.000000142 0.000000582 0.000000108 15 6 -0.000000448 0.000000737 -0.000000132 16 6 0.000000106 0.000000254 0.000000094 17 6 -0.000000142 0.000000086 0.000000007 18 6 -0.000000148 -0.000000129 -0.000000300 19 6 -0.000000645 -0.000001490 -0.000001134 20 6 -0.000000185 -0.000000570 -0.000000308 21 6 -0.000000107 -0.000000742 -0.000000267 22 6 0.000000009 -0.000001167 -0.000000609 23 6 -0.000000250 -0.000001328 -0.000000625 24 6 -0.000000457 -0.000001117 -0.000000535 25 6 -0.000000285 -0.000000772 -0.000000584 26 6 0.000000033 0.000000567 0.000000222 27 6 -0.000000132 0.000000469 0.000000112 28 6 -0.000000089 0.000000657 0.000000175 29 6 0.000000011 0.000001013 0.000000341 30 6 0.000000136 0.000001107 0.000000531 31 6 0.000000213 0.000000851 0.000000475 32 1 0.000000773 -0.000000908 0.000000331 33 1 0.000000694 0.000000294 0.000000659 34 1 -0.000000116 -0.000000098 -0.000000151 35 1 -0.000000001 0.000000786 0.000000275 36 1 -0.000000048 0.000000020 -0.000000019 37 1 -0.000000008 -0.000000595 -0.000000227 38 1 -0.000000122 -0.000001231 -0.000000566 39 1 -0.000000577 -0.000001210 -0.000000887 40 1 -0.000000453 -0.000000571 -0.000000568 41 1 -0.000000189 0.000000208 -0.000000105 42 1 0.000000018 0.000001160 0.000000406 43 1 0.000000258 0.000001353 0.000000685 44 1 0.000000514 0.000000381 0.000000561 45 1 0.000000396 0.000000013 0.000000310 46 1 -0.000000589 0.000000514 -0.000000315 47 1 -0.000000577 0.000000899 -0.000000176 48 1 -0.000000469 0.000000928 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000054 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.89114168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46479 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77563 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.023939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976222 6.694764 2 9 0 -1.996084 10.814586 2.800339 3 9 0 2.385688 9.362140 -0.037210 4 8 0 1.081147 8.426677 4.478197 5 7 0 1.112105 11.203158 5.091038 6 7 0 2.121025 10.930789 5.943331 7 7 0 2.693643 12.620120 4.554222 8 7 0 -0.489476 7.380926 6.490347 9 7 0 3.765170 4.212889 11.971174 10 6 0 3.042566 11.805264 5.581957 11 6 0 1.470591 12.207293 4.271790 12 6 0 -0.110448 10.433799 5.115697 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352715 8.342370 4.378584 15 6 0 -1.365400 7.118354 3.455841 16 6 0 -1.475685 7.893881 5.808070 17 6 0 -2.183913 7.277341 8.050174 18 6 0 -0.864556 7.032008 7.769079 19 6 0 2.980332 4.693039 11.260705 20 6 0 0.123026 6.437689 8.679482 21 6 0 -0.115267 6.361006 10.059327 22 6 0 0.815521 5.787444 10.908889 23 6 0 2.015225 5.282793 10.387685 24 6 0 2.268777 5.360749 9.012033 25 6 0 1.328232 5.933670 8.171146 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184640 9.290391 1.977407 28 6 0 1.298778 9.721236 0.664973 29 6 0 0.334492 10.506838 0.054049 30 6 0 -0.784003 10.869552 0.796805 31 6 0 -0.896211 10.438664 2.108269 32 1 0 3.999147 11.859998 6.084377 33 1 0 0.817710 12.603266 3.506368 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976501 4.141966 36 1 0 -2.733920 7.069908 8.956931 37 1 0 -1.029138 6.767881 10.479563 38 1 0 0.623856 5.735061 11.975155 39 1 0 3.197245 4.970120 8.609478 40 1 0 1.519160 5.987805 7.105229 41 1 0 1.957983 8.676798 2.422375 42 1 0 0.457848 10.824865 -0.975035 43 1 0 -1.571149 11.482236 0.371396 44 1 0 -0.941243 11.084628 4.838256 45 1 0 -0.252089 10.109408 6.148107 46 1 0 -0.484081 6.498930 3.637846 47 1 0 -2.259479 6.515998 3.635498 48 1 0 -1.365065 7.426613 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915336 0.000000 3 F 8.709987 5.418598 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440873 3.880609 5.595559 2.843480 0.000000 6 N 5.929237 5.180973 6.188504 3.081970 1.348520 7 N 7.626360 5.322555 5.638308 4.493427 2.190255 8 N 2.553723 5.260803 7.402755 2.758478 4.374081 9 N 9.342940 12.683796 13.138457 9.005815 10.160654 10 C 7.209976 5.840105 6.162416 4.059593 2.080916 11 C 6.591061 4.015300 5.244023 3.806223 1.344607 12 C 4.083905 3.010233 5.825084 2.419679 1.444700 13 C 4.031217 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712603 3.806517 5.595234 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713114 6.333100 9.520159 4.973993 5.918805 18 C 2.540691 6.346387 8.771074 4.069492 5.336439 19 C 8.183346 11.567880 12.239158 7.971786 9.161698 20 C 3.979761 7.629690 9.468514 4.746036 6.046892 21 C 4.695409 8.721511 10.825971 6.070207 7.045337 22 C 6.069393 9.946148 11.621573 6.956285 7.953949 23 C 6.759369 10.210738 11.200748 6.758592 7.995050 24 C 6.292596 9.301533 9.895130 5.600540 7.130626 25 C 4.977807 7.982480 8.958221 4.462511 6.107477 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621794 2.346561 2.647765 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834917 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795734 4.706055 31 C 5.601521 1.352775 4.066060 3.684372 3.676234 32 H 7.996720 6.915243 6.805612 4.783537 3.123007 33 H 6.773471 3.408121 5.051772 4.296248 2.134982 34 H 4.098490 4.775626 5.736729 0.977193 3.237398 35 H 2.843253 2.285818 6.224884 3.355214 4.111651 36 H 2.447843 7.243662 10.599967 6.037766 6.842572 37 H 4.419287 8.733916 11.357540 6.574291 7.300192 38 H 6.766169 10.809390 12.671096 7.978615 8.805086 39 H 7.118207 9.740356 9.732095 5.787326 7.455065 40 H 4.921865 7.361171 7.946788 3.611267 5.605583 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989787 6.112970 43 H 7.363309 2.554621 4.507585 5.765148 5.436244 44 H 4.147535 2.310566 6.148627 3.359227 2.072242 45 H 3.493715 3.840097 6.765679 2.719871 2.043210 46 H 4.204665 4.648920 5.471707 2.621515 5.175841 47 H 3.462413 4.386881 6.570151 3.939621 5.954464 48 H 4.608780 3.468558 4.877591 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428840 0.000000 9 N 9.174328 11.262366 7.627446 0.000000 10 C 1.320809 1.357195 5.733695 9.949292 0.000000 11 C 2.201494 1.321381 5.661950 11.333848 2.085490 12 C 2.431347 3.599747 3.369474 10.035821 3.469843 13 C 3.294090 4.408523 2.965741 10.002563 4.286390 14 C 4.605999 5.890926 2.475702 10.044541 5.723482 15 C 5.733884 6.924716 3.169293 10.357383 6.776257 16 C 4.709291 6.425944 1.304313 8.888201 5.980354 17 C 6.026521 8.034769 2.305408 7.756075 7.342361 18 C 5.239040 7.363632 1.377528 6.858528 6.544698 19 C 8.241505 10.387383 6.482331 1.162447 9.101417 20 C 5.627297 7.864369 2.461131 5.389823 6.850491 21 C 6.544107 8.796173 3.730668 4.829841 7.723904 22 C 7.267400 9.518119 4.875009 3.508291 8.339670 23 C 7.187722 9.398187 5.085758 2.591223 8.166583 24 C 6.361141 8.529423 4.248291 3.509030 7.341386 25 C 5.528371 7.723671 2.867699 4.831146 6.642172 26 C 4.020007 4.364049 4.422004 11.336535 4.649139 27 C 4.392752 4.472601 5.178354 11.502849 4.771713 28 C 5.477241 5.047319 6.527625 12.816207 5.617891 29 C 6.168880 5.503010 7.202513 13.906877 6.291053 30 C 5.910132 5.410794 6.683837 13.779429 6.198053 31 C 4.904447 4.860914 5.358900 12.560480 5.426607 32 H 2.100158 2.150233 6.354103 9.653362 1.081882 33 H 3.230262 2.148815 6.155136 12.277577 3.145610 34 H 3.250704 5.033375 1.907764 8.156679 4.390506 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896280 8.924525 3.349373 7.712742 8.196453 37 H 6.915976 9.122361 4.071965 5.633674 8.120378 38 H 8.100618 10.332391 5.833652 3.490684 9.141690 39 H 6.617867 8.673016 4.888212 3.492412 7.477232 40 H 5.113252 7.202406 2.520612 5.645557 6.203543 41 H 4.183801 4.542659 4.921153 10.694484 4.576743 42 H 7.116261 6.228515 8.275873 14.908419 7.115904 43 H 6.706914 6.081058 7.445289 14.692670 6.967112 44 H 3.259193 3.956110 4.080552 10.965840 4.116205 45 H 2.519577 4.185867 2.760089 9.209529 3.748493 46 H 5.634112 6.957488 2.985752 9.629459 6.661380 47 H 6.633648 7.914403 3.468599 10.539649 7.738004 48 H 6.077365 6.932110 4.175955 11.318644 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379100 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882680 3.914358 2.559822 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206665 4.782639 4.811806 3.912257 4.669383 18 C 6.668397 4.379645 4.264188 3.667534 4.343078 19 C 10.372477 8.959373 8.919461 8.913838 9.256535 20 C 7.384580 5.359474 5.276393 4.929842 5.474043 21 C 8.377924 6.405243 6.523181 6.142306 6.763316 22 C 9.257142 7.483789 7.588842 7.339876 7.878811 23 C 9.254702 7.671063 7.620576 7.537462 7.927697 24 C 8.365535 6.824806 6.588387 6.593491 6.867874 25 C 7.388071 5.626431 5.333159 5.231906 5.558168 26 C 3.299407 2.514435 1.523585 2.534723 2.994948 27 C 3.722133 3.582388 2.532630 3.619747 3.661450 28 C 4.383962 4.722564 3.806927 4.766822 4.654222 29 C 4.687388 5.081692 4.350803 5.121835 5.093490 30 C 4.352961 4.392765 3.848346 4.420319 4.634649 31 C 3.662052 3.108388 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856222 3.584171 4.860735 5.903624 34 H 4.393263 2.660801 1.921889 2.471306 3.063474 35 H 4.900339 2.736176 2.167520 1.093514 2.153952 36 H 8.125343 5.740509 5.871097 4.948551 5.668967 37 H 8.623938 6.561554 6.817036 6.309173 7.040495 38 H 10.096960 8.346826 8.551717 8.271203 8.857164 39 H 8.612407 7.280050 6.928666 7.069277 7.210590 40 H 6.834674 5.136217 4.614402 4.607194 4.787156 41 H 4.015256 3.823539 2.724450 3.859964 3.813355 42 H 5.519595 6.129675 5.434664 6.172695 6.057650 43 H 4.999096 5.073585 4.697649 5.095491 5.347859 44 H 2.719965 1.091225 2.188400 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066963 4.219815 2.782663 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862724 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735160 6.607234 5.696085 0.000000 20 C 3.594632 2.534366 1.468798 4.227377 0.000000 21 C 4.719495 3.025832 2.501382 3.715933 1.402368 22 C 5.975371 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942160 3.762422 2.451259 2.423765 25 C 4.157945 3.762346 2.485221 3.716715 1.401771 26 C 3.860733 6.240690 5.749562 10.282115 6.756336 27 C 4.868423 7.230354 6.545453 10.513789 7.360892 28 C 6.122770 8.523083 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539433 30 C 5.869055 8.214322 7.959009 12.720563 9.088493 31 C 4.527719 6.852618 6.606896 11.480718 7.760637 32 H 6.766107 7.943257 7.057146 8.899307 7.152644 33 H 5.721520 7.617177 7.213850 11.286202 8.078244 34 H 2.424905 4.172534 3.157304 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489616 1.080623 2.215164 6.603753 2.939187 37 H 4.825985 2.737697 2.728291 4.581594 2.162591 38 H 6.863055 5.066327 4.646345 2.673804 3.406755 39 H 6.183247 5.881577 4.632049 2.674478 3.407269 40 H 3.779529 4.033432 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622580 13.916737 10.609860 43 H 6.514816 8.776118 8.661958 13.615661 9.866203 44 H 3.377430 5.133817 5.001933 9.873146 6.122232 45 H 2.553697 3.920511 3.531721 8.119375 4.475499 46 H 2.763881 4.792076 4.182825 8.565709 5.078427 47 H 2.689417 4.480482 4.393014 9.429877 5.578910 48 H 3.434331 5.703758 5.399355 10.233992 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030429 9.070770 9.022839 7.913556 6.703417 27 C 8.694164 9.600950 9.353261 8.130399 7.046317 28 C 10.076932 10.983900 10.711872 9.467215 8.407684 29 C 10.839548 11.846165 11.700408 10.510432 9.369560 30 C 10.323202 11.429809 11.446944 10.351634 9.121697 31 C 8.969754 10.100237 10.178812 9.135881 7.874109 32 H 7.935209 8.383752 8.106419 7.335229 6.827134 33 H 9.098215 10.062442 10.118097 9.212600 8.155017 34 H 5.102206 5.996358 5.841029 4.723056 3.529170 35 H 6.800775 8.069989 8.397526 7.540881 6.166315 36 H 2.928338 4.248927 5.272117 5.286893 4.290638 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245259 9.037395 8.658448 7.383520 6.400758 42 H 11.916864 12.912443 12.737795 11.527253 10.408362 43 H 11.054528 12.213337 12.313457 11.264024 10.001454 44 H 7.089035 8.246148 8.555592 7.777367 6.541486 45 H 5.419121 6.517991 6.812558 6.091518 4.901723 46 H 6.433543 7.420461 7.299716 6.144556 4.914754 47 H 6.774013 7.930235 8.086156 7.123681 5.812304 48 H 7.826134 8.928375 8.927827 7.816188 6.534726 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602814 6.421544 7.185095 7.198466 33 H 3.146074 3.667083 4.075665 4.067803 3.593464 34 H 3.193408 3.609349 4.993883 5.875532 5.631759 35 H 2.762016 4.039581 4.996677 5.053269 4.100213 36 H 7.294855 8.306589 9.594205 10.024418 9.210164 37 H 8.335651 9.140597 10.510360 11.159329 10.518535 38 H 10.050167 10.625903 12.011050 12.843924 12.381461 39 H 8.135210 8.166987 9.449467 10.585177 10.568419 40 H 5.882168 6.108480 7.447414 8.458383 8.302543 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651567 4.732844 5.438473 5.221475 47 H 4.004155 4.723185 5.635491 5.956699 5.402651 48 H 2.662884 3.187417 3.923986 4.232599 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094788 4.161744 0.000000 34 H 4.431292 5.021875 4.968839 0.000000 35 H 2.829145 7.117636 4.768025 3.475605 0.000000 36 H 7.850469 8.748184 8.540537 5.215071 5.204980 37 H 9.141711 8.398271 9.278362 5.632242 6.814787 38 H 11.035848 9.143780 10.905511 7.020983 8.938990 39 H 9.430115 7.381707 9.485190 5.010815 8.078690 40 H 7.114336 6.455627 7.563607 2.741071 5.624208 41 H 3.368866 5.263968 4.229942 3.170420 4.520193 42 H 3.389600 7.965400 4.834789 6.929699 6.060202 43 H 2.135722 7.988057 4.097732 6.552745 4.572315 44 H 2.805732 5.153782 2.678452 3.641383 2.557889 45 H 4.104095 4.598003 3.787160 2.554564 3.024519 46 H 4.246288 7.404451 6.242985 2.640669 3.062152 47 H 4.424730 8.586369 6.822067 3.872558 2.512544 48 H 3.062972 7.870787 5.724493 3.738020 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305625 0.000000 38 H 4.708095 2.456808 0.000000 39 H 6.301473 4.958980 4.305258 0.000000 40 H 4.763238 4.299822 4.957986 2.472735 0.000000 41 H 8.203443 8.802564 10.084113 7.318161 5.417783 42 H 11.087428 12.242470 13.915499 11.560503 9.477036 43 H 9.722761 11.166644 13.133746 11.533049 9.224060 44 H 6.024546 7.103969 9.055536 8.290742 6.096750 45 H 4.825717 5.525497 7.338711 6.660970 4.587048 46 H 5.803487 6.868662 8.445221 6.372327 4.036951 47 H 5.371179 6.958334 8.858520 7.543610 5.157144 48 H 6.700477 8.105886 9.917544 8.081700 5.697177 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490581 6.393717 6.056793 4.762206 4.403496 47 H 4.891596 6.870751 5.982614 4.904768 4.822386 48 H 3.550470 5.129571 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693656395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000028 0.000009 -0.000014 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2741 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000133 0.000000462 0.000000180 2 9 0.000000322 0.000000991 0.000000620 3 9 -0.000000272 0.000000566 0.000000038 4 8 -0.000000006 0.000000013 -0.000000094 5 7 0.000000598 0.000000260 0.000000051 6 7 0.000000681 -0.000000625 0.000000765 7 7 0.000000371 -0.000000504 0.000000356 8 7 0.000000197 -0.000000213 0.000000154 9 7 -0.000000406 -0.000001974 -0.000001022 10 6 0.000000841 -0.000000618 0.000000422 11 6 0.000000798 0.000000139 0.000000491 12 6 0.000000317 0.000000101 0.000000292 13 6 0.000000096 0.000000248 0.000000233 14 6 -0.000000070 0.000000472 0.000000028 15 6 -0.000000510 0.000000789 -0.000000119 16 6 -0.000000755 0.000000565 -0.000000158 17 6 0.000000092 0.000000072 -0.000000190 18 6 -0.000000157 -0.000000250 0.000000130 19 6 -0.000000197 -0.000001739 -0.000000713 20 6 -0.000000266 -0.000000483 -0.000000583 21 6 -0.000000138 -0.000000749 -0.000000485 22 6 -0.000000451 -0.000001021 -0.000000443 23 6 -0.000000344 -0.000001268 -0.000000847 24 6 -0.000000385 -0.000001032 -0.000000939 25 6 -0.000000497 -0.000000623 -0.000000481 26 6 0.000000056 0.000000537 0.000000224 27 6 0.000000014 0.000000416 -0.000000008 28 6 -0.000000165 0.000000743 0.000000059 29 6 0.000000081 0.000000940 0.000000429 30 6 0.000000205 0.000001086 0.000000517 31 6 -0.000000008 0.000000988 0.000000347 32 1 0.000000796 -0.000000941 0.000000370 33 1 0.000000887 0.000000172 0.000000889 34 1 -0.000000175 -0.000000097 -0.000000113 35 1 0.000000011 0.000000843 0.000000277 36 1 -0.000000084 0.000000036 -0.000000080 37 1 0.000000008 -0.000000670 -0.000000198 38 1 -0.000000116 -0.000001284 -0.000000503 39 1 -0.000000506 -0.000001199 -0.000000864 40 1 -0.000000377 -0.000000572 -0.000000547 41 1 -0.000000224 0.000000204 -0.000000064 42 1 0.000000005 0.000001157 0.000000437 43 1 0.000000269 0.000001348 0.000000693 44 1 0.000000495 0.000000405 0.000000613 45 1 0.000000395 -0.000000046 0.000000395 46 1 -0.000000533 0.000000510 -0.000000295 47 1 -0.000000559 0.000000910 -0.000000173 48 1 -0.000000467 0.000000936 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000080 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -5.00D-12 DEPred=-2.02D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.88675942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46479 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77563 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 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0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 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 0.000033 0.000004 NO Predicted change in Energy=-2.139357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976220 6.694766 2 9 0 -1.996083 10.814596 2.800343 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081144 8.426678 4.478197 5 7 0 1.112116 11.203155 5.091035 6 7 0 2.121025 10.930791 5.943343 7 7 0 2.693674 12.620089 4.554206 8 7 0 -0.489478 7.380936 6.490353 9 7 0 3.765179 4.212906 11.971176 10 6 0 3.042579 11.805249 5.581960 11 6 0 1.470620 12.207271 4.271771 12 6 0 -0.110443 10.433805 5.115696 13 6 0 -0.055378 9.193669 4.183586 14 6 0 -1.352719 8.342378 4.378588 15 6 0 -1.365411 7.118363 3.455846 16 6 0 -1.475688 7.893889 5.808075 17 6 0 -2.183918 7.277336 8.050174 18 6 0 -0.864559 7.032009 7.769082 19 6 0 2.980338 4.693052 11.260706 20 6 0 0.123023 6.437690 8.679483 21 6 0 -0.115294 6.360953 10.059322 22 6 0 0.815496 5.787394 10.908883 23 6 0 2.015229 5.282801 10.387687 24 6 0 2.268804 5.360811 9.012042 25 6 0 1.328256 5.933727 8.171155 26 6 0 0.068228 9.646935 2.734247 27 6 0 1.184632 9.290384 1.977404 28 6 0 1.298767 9.721226 0.664968 29 6 0 0.334483 10.506832 0.054046 30 6 0 -0.784007 10.869552 0.796805 31 6 0 -0.896214 10.438667 2.108270 32 1 0 3.999157 11.859982 6.084387 33 1 0 0.817751 12.603236 3.506337 34 1 0 0.899804 7.981508 5.328989 35 1 0 -2.211590 8.976514 4.141973 36 1 0 -2.733928 7.069900 8.956929 37 1 0 -1.029188 6.767780 10.479554 38 1 0 0.623811 5.734968 11.975144 39 1 0 3.197293 4.970227 8.609491 40 1 0 1.519204 5.987903 7.105244 41 1 0 1.957973 8.676788 2.422370 42 1 0 0.457838 10.824857 -0.975039 43 1 0 -1.571152 11.482240 0.371397 44 1 0 -0.941235 11.084639 4.838255 45 1 0 -0.252084 10.109415 6.148106 46 1 0 -0.484093 6.498937 3.637847 47 1 0 -2.259490 6.516009 3.635507 48 1 0 -1.365081 7.426622 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792268 0.000000 5 N 5.440885 3.880612 5.595563 2.843475 0.000000 6 N 5.929242 5.180978 6.188527 3.081978 1.348521 7 N 7.626374 5.322561 5.638295 4.493409 2.190254 8 N 2.553722 5.260803 7.402755 2.758478 4.374077 9 N 9.342942 12.683794 13.138455 9.005812 10.160643 10 C 7.209984 5.840111 6.162430 4.059589 2.080916 11 C 6.591078 4.015305 5.244003 3.806203 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930841 4.261703 17 C 1.713113 6.333105 9.520158 4.973996 5.918817 18 C 2.540692 6.346391 8.771075 4.069494 5.336444 19 C 8.183348 11.567879 12.239156 7.971784 9.161688 20 C 3.979761 7.629692 9.468515 4.746037 6.046893 21 C 4.695407 8.721529 10.825986 6.070225 7.045376 22 C 6.069392 9.946163 11.621586 6.956300 7.953980 23 C 6.759371 10.210737 11.200747 6.758590 7.995043 24 C 6.292598 9.301518 9.895113 5.600520 7.130582 25 C 4.977810 7.982464 8.958204 4.462489 6.107431 26 C 5.260606 2.372589 3.623905 2.357200 3.010976 27 C 6.418348 3.621795 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032857 4.671298 29 C 7.834919 3.615025 2.350759 4.945469 5.144011 30 C 6.921816 2.342287 3.607605 4.795735 4.706059 31 C 5.601526 1.352775 4.066060 3.684373 3.676237 32 H 7.996725 6.915249 6.805635 4.783536 3.123007 33 H 6.773492 3.408125 5.051729 4.296222 2.134982 34 H 4.098491 4.775625 5.736731 0.977193 3.237392 35 H 2.843255 2.285817 6.224882 3.355214 4.111651 36 H 2.447841 7.243667 10.599966 6.037769 6.842586 37 H 4.419284 8.733950 11.357569 6.574323 7.300265 38 H 6.766167 10.809414 12.671118 7.978638 8.805138 39 H 7.118210 9.740329 9.732064 5.787291 7.454991 40 H 4.921870 7.361140 7.946754 3.611218 5.605498 41 H 6.555467 4.510836 2.588858 2.248958 3.770912 42 H 8.868625 4.502815 2.595313 5.989788 6.112974 43 H 7.363313 2.554622 4.507585 5.765148 5.436249 44 H 4.147552 2.310566 6.148627 3.359228 2.072243 45 H 3.493729 3.840094 6.765681 2.719870 2.043210 46 H 4.204659 4.648918 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468555 4.877588 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428829 0.000000 9 N 9.174312 11.262339 7.627447 0.000000 10 C 1.320809 1.357195 5.733686 9.949266 0.000000 11 C 2.201495 1.321381 5.661943 11.333830 2.085491 12 C 2.431347 3.599747 3.369475 10.035818 3.469843 13 C 3.294097 4.408515 2.965741 10.002561 4.286390 14 C 4.606001 5.890921 2.475703 10.044541 5.723480 15 C 5.733890 6.924706 3.169296 10.357388 6.776255 16 C 4.709291 6.425942 1.304314 8.888203 5.980351 17 C 6.026526 8.034781 2.305407 7.756078 7.342367 18 C 5.239040 7.363632 1.377528 6.858529 6.544696 19 C 8.241490 10.387359 6.482331 1.162447 9.101394 20 C 5.627293 7.864363 2.461130 5.389824 6.850485 21 C 6.544144 8.796214 3.730672 4.829842 7.723943 22 C 7.267429 9.518150 4.875012 3.508292 8.339699 23 C 7.187710 9.398169 5.085758 2.591224 8.166565 24 C 6.361087 8.529357 4.248287 3.509031 7.341319 25 C 5.528316 7.723607 2.867694 4.831147 6.642108 26 C 4.020021 4.364042 4.422004 11.336533 4.649146 27 C 4.392772 4.472589 5.178354 11.502847 4.771723 28 C 5.477262 5.047310 6.527625 12.816205 5.617904 29 C 6.168898 5.503006 7.202513 13.906875 6.291066 30 C 5.910146 5.410795 6.683837 13.779427 6.198064 31 C 4.904458 4.860915 5.358900 12.560478 5.426616 32 H 2.100158 2.150233 6.354094 9.653331 1.081882 33 H 3.230263 2.148814 6.155129 12.277560 3.145609 34 H 3.250705 5.033357 1.907763 8.156677 4.390498 35 H 5.082882 6.124311 3.320606 10.941213 6.138534 36 H 6.896286 8.924541 3.349372 7.712749 8.196462 37 H 6.916048 9.122443 4.071974 5.633674 8.120456 38 H 8.100669 10.332450 5.833657 3.490685 9.141747 39 H 6.617781 8.672909 4.888205 3.492413 7.477125 40 H 5.113155 7.202296 2.520602 5.645557 6.203433 41 H 4.183822 4.542642 4.921152 10.694481 4.576750 42 H 7.116280 6.228513 8.275873 14.908417 7.115919 43 H 6.706926 6.081063 7.445289 14.692669 6.967124 44 H 3.259191 3.956116 4.080555 10.965838 4.116206 45 H 2.519570 4.185868 2.760089 9.209526 3.748490 46 H 5.634118 6.957471 2.985756 9.629466 6.661376 47 H 6.633652 7.914394 3.468600 10.539654 7.738002 48 H 6.077374 6.932101 4.175958 11.318650 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882668 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206680 4.782652 4.811810 3.912256 4.669377 18 C 6.668401 4.379653 4.264191 3.667535 4.343077 19 C 10.372461 8.959371 8.919460 8.913839 9.256540 20 C 7.384578 5.359479 5.276394 4.929843 5.474043 21 C 8.377965 6.405278 6.523200 6.142312 6.763310 22 C 9.257173 7.483817 7.588857 7.339881 7.878807 23 C 9.254691 7.671063 7.620575 7.537463 7.927701 24 C 8.365481 6.824778 6.588369 6.593487 6.867884 25 C 7.388018 5.626401 5.333139 5.231901 5.558179 26 C 3.299395 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687378 5.081692 4.350804 5.121834 5.093487 30 C 4.352956 4.392765 3.848346 4.420318 4.634646 31 C 3.662049 3.108387 2.562023 3.123647 3.613935 32 H 3.130444 4.456585 5.211672 6.627659 7.626976 33 H 1.081165 2.856223 3.584155 4.860727 5.903607 34 H 4.393246 2.660800 1.921889 2.471306 3.063476 35 H 4.900338 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740523 5.871101 4.948549 5.668960 37 H 8.624017 6.561616 6.817071 6.309185 7.040485 38 H 10.097016 8.346869 8.551742 8.271210 8.857157 39 H 8.612318 7.280001 6.928634 7.069269 7.210605 40 H 6.834579 5.136156 4.614362 4.607185 4.787176 41 H 4.015234 3.823540 2.724450 3.859962 3.813351 42 H 5.519585 6.129675 5.434664 6.172694 6.057646 43 H 4.999096 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810801 4.221649 45 H 3.299900 1.091403 2.176379 2.732217 4.175423 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862712 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749565 10.282114 6.756337 27 C 4.868423 7.230355 6.545455 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214325 7.959012 12.720562 9.088494 31 C 4.527719 6.852622 6.606899 11.480717 7.760639 32 H 6.766104 7.943260 7.057142 8.899278 7.152634 33 H 5.721521 7.617197 7.213857 11.286188 8.078245 34 H 2.424905 4.172536 3.157306 7.094212 3.769957 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916735 10.609860 43 H 6.514816 8.776122 8.661961 13.615660 9.866205 44 H 3.377436 5.133833 5.001943 9.873145 6.122239 45 H 2.553700 3.920526 3.531730 8.119374 4.475505 46 H 2.763882 4.792071 4.182825 8.565716 5.078429 47 H 2.689415 4.480471 4.393009 9.429880 5.578907 48 H 3.434330 5.703752 5.399354 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030447 9.070785 9.022839 7.913539 6.703399 27 C 8.694180 9.600964 9.353260 8.130382 7.046299 28 C 10.076948 10.983914 10.711872 9.467198 8.407667 29 C 10.839565 11.846179 11.700408 10.510415 9.369543 30 C 10.323219 11.429823 11.446944 10.351618 9.121681 31 C 8.969773 10.100252 10.178811 9.135865 7.874092 32 H 7.935246 8.383781 8.106396 7.335155 6.827064 33 H 9.098257 10.062474 10.118088 9.212549 8.154967 34 H 5.102222 5.996371 5.841029 4.723038 3.529148 35 H 6.800781 8.069994 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037408 8.658447 7.383501 6.400739 42 H 11.916880 12.912457 12.737794 11.527237 10.408345 43 H 11.054546 12.213352 12.313457 11.264008 10.001439 44 H 7.089070 8.246176 8.555594 7.777342 6.541460 45 H 5.419160 6.518021 6.812559 6.091490 4.901691 46 H 6.433536 7.420457 7.299721 6.144570 4.914769 47 H 6.773996 7.930222 8.086158 7.123697 5.812321 48 H 7.826130 8.928373 8.927832 7.816197 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619005 5.602829 6.421564 7.185114 7.198481 33 H 3.146049 3.667046 4.075626 4.067772 3.593445 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294859 8.306590 9.594205 10.024420 9.210167 37 H 8.335685 9.140628 10.510391 11.159361 10.518568 38 H 10.050191 10.625926 12.011074 12.843947 12.381485 39 H 8.135180 8.166955 9.449436 10.585147 10.568390 40 H 5.882131 6.108442 7.447379 8.458350 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984975 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321361 3.651559 4.732837 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956697 5.402649 48 H 2.662882 3.187414 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464851 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431292 5.021869 4.968819 0.000000 35 H 2.829144 7.117636 4.768024 3.475603 0.000000 36 H 7.850473 8.748189 8.540561 5.215073 5.204980 37 H 9.141745 8.398349 9.278442 5.632270 6.814801 38 H 11.035872 9.143837 10.905568 7.021003 8.938998 39 H 9.430086 7.381589 9.485106 5.010785 8.078680 40 H 7.114303 6.455511 7.563518 2.741022 5.624197 41 H 3.368866 5.263983 4.229903 3.170421 4.520191 42 H 3.389600 7.965421 4.834759 6.929700 6.060201 43 H 2.135722 7.988071 4.097723 6.552745 4.572315 44 H 2.805731 5.153782 2.678465 3.641382 2.557890 45 H 4.104094 4.597999 3.787167 2.554563 3.024516 46 H 4.246283 7.404450 6.242960 2.640672 3.062152 47 H 4.424729 8.586368 6.822055 3.872559 2.512546 48 H 3.062970 7.870793 5.724472 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763254 4.299823 4.957986 2.472733 0.000000 41 H 8.203444 8.802594 10.084135 7.318127 5.417743 42 H 11.087428 12.242501 13.915522 11.560473 9.477004 43 H 9.722765 11.166677 13.133770 11.533021 9.224030 44 H 6.024562 7.104031 9.055580 8.290698 6.096697 45 H 4.825732 5.525564 7.338757 6.660922 4.586986 46 H 5.803481 6.868650 8.445213 6.372347 4.036979 47 H 5.371166 6.958305 8.858499 7.543637 5.157180 48 H 6.700470 8.105880 9.917540 8.081714 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762207 4.403496 47 H 4.891591 6.870748 5.982614 4.904771 4.822386 48 H 3.550468 5.129568 4.542701 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695598423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000032 -0.000008 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2207. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2207. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 0.000000545 0.000000051 2 9 0.000000292 0.000000998 0.000000566 3 9 -0.000000193 0.000000565 -0.000000043 4 8 -0.000000203 0.000000036 -0.000000032 5 7 0.000000505 -0.000000375 0.000000773 6 7 0.000000500 -0.000000377 -0.000000055 7 7 0.000001146 -0.000000135 0.000000655 8 7 -0.000000584 0.000000196 -0.000000411 9 7 -0.000000563 -0.000001871 -0.000001152 10 6 0.000000558 -0.000000684 0.000000422 11 6 0.000000766 -0.000000142 0.000000691 12 6 0.000000381 0.000000128 0.000000445 13 6 -0.000000002 0.000000435 0.000000035 14 6 -0.000000180 0.000000652 0.000000202 15 6 -0.000000412 0.000000690 -0.000000143 16 6 0.000000454 0.000000079 0.000000218 17 6 -0.000000206 0.000000050 0.000000135 18 6 -0.000000009 -0.000000084 -0.000000580 19 6 -0.000000168 -0.000001806 -0.000000712 20 6 -0.000000209 -0.000000570 -0.000000225 21 6 -0.000000076 -0.000000774 -0.000000240 22 6 -0.000000127 -0.000001098 -0.000000563 23 6 -0.000000553 -0.000001145 -0.000000799 24 6 -0.000000440 -0.000001096 -0.000000747 25 6 -0.000000250 -0.000000794 -0.000000610 26 6 0.000000049 0.000000565 0.000000221 27 6 -0.000000263 0.000000505 0.000000216 28 6 0.000000004 0.000000581 0.000000223 29 6 -0.000000030 0.000001053 0.000000279 30 6 0.000000067 0.000001131 0.000000556 31 6 0.000000359 0.000000768 0.000000570 32 1 0.000000782 -0.000000882 0.000000317 33 1 0.000000627 0.000000326 0.000000587 34 1 -0.000000059 -0.000000109 -0.000000179 35 1 0.000000004 0.000000738 0.000000282 36 1 -0.000000076 0.000000009 0.000000063 37 1 -0.000000014 -0.000000577 -0.000000233 38 1 -0.000000085 -0.000001244 -0.000000543 39 1 -0.000000538 -0.000001240 -0.000000864 40 1 -0.000000474 -0.000000570 -0.000000552 41 1 -0.000000176 0.000000211 -0.000000126 42 1 0.000000027 0.000001167 0.000000376 43 1 0.000000250 0.000001362 0.000000674 44 1 0.000000549 0.000000394 0.000000548 45 1 0.000000419 0.000000054 0.000000265 46 1 -0.000000635 0.000000523 -0.000000332 47 1 -0.000000584 0.000000890 -0.000000182 48 1 -0.000000474 0.000000922 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000079 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 9.55D-12 DEPred=-2.14D-11 R=-4.46D-01 Trust test=-4.46D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.68873726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46479 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00001 -0.00001 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00001 -0.00001 0.04395 D14 -1.56238 0.00000 0.00000 0.00002 0.00002 -1.56237 D15 2.57519 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53494 0.00000 0.00000 0.00002 0.00002 0.53496 D17 1.53884 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60677 0.00000 0.00000 0.00003 0.00003 -0.60675 D19 -2.64702 0.00000 0.00000 0.00003 0.00003 -2.64699 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01361 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.116729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976214 6.694760 2 9 0 -1.996084 10.814587 2.800340 3 9 0 2.385690 9.362146 -0.037209 4 8 0 1.081146 8.426674 4.478195 5 7 0 1.112104 11.203154 5.091042 6 7 0 2.121023 10.930782 5.943335 7 7 0 2.693643 12.620117 4.554230 8 7 0 -0.489477 7.380923 6.490344 9 7 0 3.765174 4.212901 11.971177 10 6 0 3.042565 11.805258 5.581963 11 6 0 1.470591 12.207291 4.271796 12 6 0 -0.110450 10.433795 5.115699 13 6 0 -0.055378 9.193663 4.183584 14 6 0 -1.352717 8.342367 4.378581 15 6 0 -1.365401 7.118353 3.455836 16 6 0 -1.475686 7.893876 5.808066 17 6 0 -2.183914 7.277335 8.050170 18 6 0 -0.864557 7.032005 7.769076 19 6 0 2.980335 4.693048 11.260706 20 6 0 0.123026 6.437689 8.679479 21 6 0 -0.115260 6.361023 10.059327 22 6 0 0.815528 5.787463 10.908890 23 6 0 2.015227 5.282799 10.387685 24 6 0 2.268772 5.360739 9.012030 25 6 0 1.328226 5.933657 8.171142 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184640 9.290393 1.977408 28 6 0 1.298778 9.721240 0.664974 29 6 0 0.334493 10.506844 0.054051 30 6 0 -0.784002 10.869556 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999146 11.859990 6.084384 33 1 0 0.817710 12.603266 3.506376 34 1 0 0.899807 7.981500 5.328985 35 1 0 -2.211590 8.976498 4.141964 36 1 0 -2.733922 7.069900 8.956927 37 1 0 -1.029126 6.767909 10.479563 38 1 0 0.623870 5.735093 11.975158 39 1 0 3.197236 4.970099 8.609474 40 1 0 1.519149 5.987780 7.105224 41 1 0 1.957983 8.676799 2.422374 42 1 0 0.457850 10.824873 -0.975033 43 1 0 -1.571148 11.482241 0.371399 44 1 0 -0.941244 11.084625 4.838258 45 1 0 -0.252091 10.109402 6.148107 46 1 0 -0.484082 6.498929 3.637840 47 1 0 -2.259480 6.515997 3.635491 48 1 0 -1.365066 7.426614 2.407470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915337 0.000000 3 F 8.709988 5.418598 0.000000 4 O 4.634941 4.241069 4.792266 0.000000 5 N 5.440873 3.880609 5.595559 2.843479 0.000000 6 N 5.929237 5.180973 6.188503 3.081970 1.348521 7 N 7.626361 5.322556 5.638309 4.493427 2.190255 8 N 2.553723 5.260802 7.402755 2.758477 4.374078 9 N 9.342941 12.683792 13.138456 9.005813 10.160643 10 C 7.209977 5.840106 6.162417 4.059593 2.080916 11 C 6.591062 4.015301 5.244024 3.806223 1.344607 12 C 4.083906 3.010233 5.825084 2.419679 1.444700 13 C 4.031217 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712602 3.806518 5.595234 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713114 6.333099 9.520158 4.973993 5.918803 18 C 2.540691 6.346386 8.771074 4.069491 5.336434 19 C 8.183346 11.567877 12.239157 7.971784 9.161688 20 C 3.979761 7.629688 9.468513 4.746035 6.046885 21 C 4.695409 8.721503 10.825965 6.070200 7.045318 22 C 6.069393 9.946140 11.621567 6.956279 7.953931 23 C 6.759369 10.210734 11.200747 6.758589 7.995040 24 C 6.292595 9.301534 9.895133 5.600542 7.130627 25 C 4.977806 7.982482 8.958225 4.462515 6.107481 26 C 5.260603 2.372589 3.623905 2.357199 3.010974 27 C 6.418347 3.621794 2.346561 2.647765 3.654946 28 C 7.588036 4.075698 1.342902 4.032855 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795734 4.706055 31 C 5.601522 1.352775 4.066060 3.684372 3.676234 32 H 7.996720 6.915243 6.805613 4.783537 3.123007 33 H 6.773472 3.408122 5.051773 4.296249 2.134982 34 H 4.098491 4.775626 5.736729 0.977193 3.237396 35 H 2.843253 2.285818 6.224884 3.355215 4.111652 36 H 2.447843 7.243662 10.599967 6.037766 6.842570 37 H 4.419287 8.733903 11.357531 6.574280 7.300166 38 H 6.766170 10.809380 12.671088 7.978606 8.805062 39 H 7.118206 9.740361 9.732102 5.787332 7.455073 40 H 4.921863 7.361178 7.946797 3.611278 5.605599 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868625 4.502815 2.595313 5.989787 6.112970 43 H 7.363310 2.554621 4.507585 5.765147 5.436245 44 H 4.147537 2.310566 6.148626 3.359227 2.072242 45 H 3.493716 3.840096 6.765679 2.719871 2.043210 46 H 4.204665 4.648920 5.471708 2.621515 5.175842 47 H 3.462412 4.386882 6.570151 3.939622 5.954464 48 H 4.608780 3.468558 4.877592 3.357377 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428836 0.000000 9 N 9.174314 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949276 0.000000 11 C 2.201494 1.321381 5.661948 11.333836 2.085490 12 C 2.431347 3.599747 3.369472 10.035814 3.469843 13 C 3.294090 4.408524 2.965739 10.002560 4.286390 14 C 4.605998 5.890927 2.475702 10.044541 5.723482 15 C 5.733884 6.924717 3.169294 10.357388 6.776257 16 C 4.709291 6.425944 1.304313 8.888202 5.980353 17 C 6.026518 8.034767 2.305408 7.756075 7.342358 18 C 5.239034 7.363627 1.377528 6.858528 6.544692 19 C 8.241492 10.387369 6.482331 1.162447 9.101402 20 C 5.627288 7.864360 2.461131 5.389823 6.850482 21 C 6.544086 8.796152 3.730666 4.829842 7.723881 22 C 7.267378 9.518096 4.875007 3.508292 8.339645 23 C 7.187709 9.398174 5.085758 2.591224 8.166569 24 C 6.361140 8.529423 4.248292 3.509031 7.341385 25 C 5.528374 7.723675 2.867701 4.831147 6.642176 26 C 4.020007 4.364050 4.422003 11.336532 4.649140 27 C 4.392752 4.472602 5.178353 11.502847 4.771714 28 C 5.477241 5.047321 6.527624 12.816206 5.617891 29 C 6.168880 5.503011 7.202512 13.906875 6.291053 30 C 5.910132 5.410795 6.683836 13.779426 6.198054 31 C 4.904447 4.860915 5.358899 12.560477 5.426608 32 H 2.100159 2.150233 6.354099 9.653344 1.081882 33 H 3.230262 2.148815 6.155134 12.277566 3.145609 34 H 3.250701 5.033374 1.907763 8.156677 4.390504 35 H 5.082883 6.124314 3.320606 10.941213 6.138535 36 H 6.896277 8.924522 3.349373 7.712742 8.196450 37 H 6.915947 9.122330 4.071962 5.633675 8.120347 38 H 8.100589 10.332360 5.833651 3.490685 9.141658 39 H 6.617875 8.673026 4.888214 3.492413 7.477241 40 H 5.113268 7.202423 2.520615 5.645558 6.203561 41 H 4.183800 4.542660 4.921152 10.694482 4.576743 42 H 7.116261 6.228517 8.275873 14.908417 7.115905 43 H 6.706914 6.081059 7.445288 14.692667 6.967113 44 H 3.259194 3.956110 4.080550 10.965833 4.116205 45 H 2.519577 4.185866 2.760086 9.209521 3.748493 46 H 5.634111 6.957489 2.985754 9.629465 6.661380 47 H 6.633648 7.914404 3.468601 10.539656 7.738004 48 H 6.077364 6.932112 4.175956 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379101 1.552353 0.000000 14 C 4.787495 2.541779 1.563911 0.000000 15 C 5.882681 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206663 4.782638 4.811805 3.912257 4.669384 18 C 6.668393 4.379642 4.264186 3.667534 4.343080 19 C 10.372465 8.959366 8.919459 8.913838 9.256540 20 C 7.384573 5.359469 5.276390 4.929842 5.474045 21 C 8.377905 6.405229 6.523173 6.142304 6.763320 22 C 9.257122 7.483776 7.588834 7.339874 7.878815 23 C 9.254692 7.671056 7.620573 7.537462 7.927701 24 C 8.365536 6.824807 6.588389 6.593492 6.867876 25 C 7.388075 5.626435 5.333162 5.231908 5.558169 26 C 3.299408 2.514435 1.523585 2.534724 2.994949 27 C 3.722135 3.582387 2.532630 3.619747 3.661450 28 C 4.383964 4.722564 3.806927 4.766822 4.654222 29 C 4.687390 5.081692 4.350803 5.121836 5.093491 30 C 4.352962 4.392765 3.848346 4.420319 4.634650 31 C 3.662053 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856222 3.584172 4.860736 5.903626 34 H 4.393262 2.660801 1.921890 2.471307 3.063475 35 H 4.900340 2.736177 2.167520 1.093514 2.153952 36 H 8.125341 5.740508 5.871096 4.948551 5.668969 37 H 8.623910 6.561534 6.817024 6.309169 7.040499 38 H 10.096933 8.346808 8.551708 8.271200 8.857170 39 H 8.612415 7.280056 6.928671 7.069280 7.210592 40 H 6.834690 5.136229 4.614412 4.607198 4.787155 41 H 4.015257 3.823538 2.724450 3.859964 3.813355 42 H 5.519596 6.129675 5.434664 6.172695 6.057650 43 H 4.999097 5.073584 4.697649 5.095491 5.347859 44 H 2.719965 1.091225 2.188400 2.810800 4.221648 45 H 3.299896 1.091403 2.176379 2.732218 4.175423 46 H 6.066964 4.219816 2.782663 2.168291 1.092490 47 H 6.834409 4.707281 3.511177 2.170260 1.092926 48 H 5.862725 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227523 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719493 3.025833 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451103 2.423349 23 C 6.322745 5.203358 4.267317 1.428778 2.798600 24 C 5.541041 4.942158 3.762421 2.451260 2.423765 25 C 4.157946 3.762344 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749561 10.282113 6.756334 27 C 4.868423 7.230353 6.545452 10.513788 7.360891 28 C 6.122770 8.523083 7.898118 11.848202 8.740503 29 C 6.573663 8.983876 8.545984 12.899218 9.539432 30 C 5.869055 8.214322 7.959008 12.720561 9.088491 31 C 4.527719 6.852618 6.606895 11.480715 7.760635 32 H 6.766107 7.943254 7.057140 8.899289 7.152634 33 H 5.721521 7.617176 7.213847 11.286192 8.078238 34 H 2.424906 4.172534 3.157303 7.094211 3.769954 35 H 2.118849 4.261690 4.330299 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603753 2.939187 37 H 4.825982 2.737699 2.728291 4.581595 2.162591 38 H 6.863053 5.066329 4.646345 2.673804 3.406755 39 H 6.183248 5.881575 4.632049 2.674478 3.407269 40 H 3.779531 4.033429 2.685732 4.591234 2.151710 41 H 4.885280 7.126423 6.265724 9.748415 6.894349 42 H 7.638045 10.050783 9.622580 13.916735 10.609858 43 H 6.514816 8.776118 8.661957 13.615658 9.866201 44 H 3.377430 5.133816 5.001930 9.873139 6.122228 45 H 2.553697 3.920509 3.531717 8.119368 4.475493 46 H 2.763881 4.792077 4.182827 8.565715 5.078431 47 H 2.689417 4.480484 4.393017 9.429883 5.578914 48 H 3.434331 5.703759 5.399356 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414858 2.789174 2.410114 1.385624 0.000000 26 C 8.030422 9.070763 9.022837 7.913559 6.703420 27 C 8.694157 9.600944 9.353259 8.130402 7.046321 28 C 10.076926 10.983894 10.711870 9.467217 8.407688 29 C 10.839542 11.846159 11.700406 10.510434 9.369563 30 C 10.323195 11.429802 11.446942 10.351637 9.121701 31 C 8.969747 10.100230 10.178809 9.135883 7.874112 32 H 7.935184 8.383726 8.106403 7.335228 6.827137 33 H 9.098198 10.062424 10.118088 9.212601 8.155021 34 H 5.102200 5.996352 5.841027 4.723058 3.529173 35 H 6.800771 8.069986 8.397525 7.540882 6.166316 36 H 2.928340 4.248929 5.272116 5.286890 4.290635 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245253 9.037389 8.658446 7.383523 6.400762 42 H 11.916858 12.912437 12.737793 11.527256 10.408365 43 H 11.054521 12.213330 12.313454 11.264026 10.001457 44 H 7.089022 8.246135 8.555586 7.777368 6.541490 45 H 5.419106 6.517976 6.812551 6.091519 4.901726 46 H 6.433548 7.420467 7.299721 6.144559 4.914756 47 H 6.774021 7.930243 8.086162 7.123683 5.812305 48 H 7.826137 8.928379 8.927831 7.816191 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396006 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602814 6.421545 7.185096 7.198467 33 H 3.146076 3.667085 4.075667 4.067805 3.593466 34 H 3.193408 3.609349 4.993883 5.875532 5.631759 35 H 2.762017 4.039581 4.996677 5.053270 4.100213 36 H 7.294855 8.306588 9.594205 10.024419 9.210165 37 H 8.335640 9.140587 10.510350 11.159319 10.518524 38 H 10.050157 10.625894 12.011042 12.843915 12.381451 39 H 8.135216 8.166993 9.449474 10.585183 10.568425 40 H 5.882177 6.108490 7.447423 8.458392 8.302551 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164158 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050223 45 H 3.459902 4.486614 5.711446 6.135110 5.431130 46 H 3.321366 3.651567 4.732844 5.438474 5.221475 47 H 4.004155 4.723185 5.635491 5.956700 5.402651 48 H 2.662884 3.187417 3.923986 4.232600 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094789 4.161744 0.000000 34 H 4.431292 5.021873 4.968839 0.000000 35 H 2.829146 7.117637 4.768027 3.475605 0.000000 36 H 7.850469 8.748180 8.540535 5.215071 5.204980 37 H 9.141699 8.398238 9.278337 5.632232 6.814781 38 H 11.035838 9.143745 10.905487 7.020976 8.938986 39 H 9.430121 7.381716 9.485199 5.010821 8.078692 40 H 7.114344 6.455645 7.563622 2.741082 5.624211 41 H 3.368866 5.263969 4.229944 3.170420 4.520193 42 H 3.389601 7.965401 4.834791 6.929699 6.060202 43 H 2.135722 7.988057 4.097734 6.552745 4.572316 44 H 2.805731 5.153782 2.678451 3.641383 2.557890 45 H 4.104094 4.598003 3.787160 2.554564 3.024519 46 H 4.246288 7.404451 6.242987 2.640671 3.062152 47 H 4.424730 8.586369 6.822069 3.872560 2.512544 48 H 3.062973 7.870787 5.724495 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305633 0.000000 38 H 4.708098 2.456809 0.000000 39 H 6.301469 4.958980 4.305259 0.000000 40 H 4.763234 4.299822 4.957987 2.472735 0.000000 41 H 8.203443 8.802555 10.084105 7.318168 5.417793 42 H 11.087428 12.242459 13.915490 11.560510 9.477045 43 H 9.722762 11.166633 13.133736 11.533055 9.224068 44 H 6.024545 7.103948 9.055518 8.290749 6.096761 45 H 4.825715 5.525474 7.338692 6.660977 4.587061 46 H 5.803488 6.868668 8.445228 6.372328 4.036949 47 H 5.371181 6.958343 8.858530 7.543610 5.157140 48 H 6.700478 8.105889 9.917548 8.081703 5.697178 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194097 6.082348 1.772484 0.000000 46 H 3.490581 6.393718 6.056794 4.762207 4.403496 47 H 4.891596 6.870752 5.982615 4.904769 4.822386 48 H 3.550470 5.129572 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695367879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000049 0.000008 -0.000016 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2095. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2092 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3104 758. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 0.000000433 0.000000260 2 9 0.000000322 0.000000991 0.000000623 3 9 -0.000000273 0.000000561 0.000000044 4 8 0.000000014 0.000000004 -0.000000092 5 7 0.000000606 0.000000133 0.000000124 6 7 0.000000575 -0.000000525 0.000000627 7 7 0.000000554 -0.000000529 0.000000478 8 7 0.000000292 -0.000000247 0.000000153 9 7 -0.000000368 -0.000002006 -0.000000989 10 6 0.000000891 -0.000000574 0.000000401 11 6 0.000000643 0.000000033 0.000000532 12 6 0.000000440 0.000000220 0.000000312 13 6 0.000000127 0.000000198 0.000000303 14 6 -0.000000076 0.000000418 -0.000000014 15 6 -0.000000510 0.000000816 -0.000000122 16 6 -0.000000785 0.000000653 -0.000000182 17 6 0.000000065 0.000000097 -0.000000176 18 6 -0.000000279 -0.000000247 0.000000200 19 6 -0.000000464 -0.000001567 -0.000000952 20 6 -0.000000190 -0.000000538 -0.000000514 21 6 -0.000000174 -0.000000698 -0.000000579 22 6 -0.000000379 -0.000001062 -0.000000453 23 6 -0.000000151 -0.000001383 -0.000000723 24 6 -0.000000366 -0.000001047 -0.000000831 25 6 -0.000000574 -0.000000587 -0.000000479 26 6 0.000000034 0.000000543 0.000000210 27 6 0.000000070 0.000000405 -0.000000063 28 6 -0.000000214 0.000000783 0.000000044 29 6 0.000000084 0.000000927 0.000000460 30 6 0.000000240 0.000001071 0.000000507 31 6 -0.000000063 0.000001024 0.000000300 32 1 0.000000762 -0.000000947 0.000000350 33 1 0.000000846 0.000000201 0.000000825 34 1 -0.000000212 -0.000000079 -0.000000124 35 1 0.000000003 0.000000862 0.000000266 36 1 -0.000000038 0.000000042 -0.000000171 37 1 0.000000029 -0.000000694 -0.000000201 38 1 -0.000000127 -0.000001294 -0.000000493 39 1 -0.000000506 -0.000001191 -0.000000864 40 1 -0.000000367 -0.000000570 -0.000000537 41 1 -0.000000219 0.000000199 -0.000000055 42 1 0.000000003 0.000001150 0.000000453 43 1 0.000000275 0.000001342 0.000000698 44 1 0.000000474 0.000000385 0.000000613 45 1 0.000000376 -0.000000053 0.000000392 46 1 -0.000000516 0.000000502 -0.000000289 47 1 -0.000000561 0.000000912 -0.000000168 48 1 -0.000000467 0.000000935 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000081 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -3.77D-11 DEPred=-3.12D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.95934772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151401D-03 Quartic linear search produced a step of -0.20486. Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 -0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46479 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 -0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 -0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 -0.00000 0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 -0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 -0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 -0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 -0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 -0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 -0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 -0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 -0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 -0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 0.00000 1.92923 A19 1.91257 0.00000 -0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.680250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976198 6.694755 2 9 0 -1.996082 10.814593 2.800345 3 9 0 2.385683 9.362140 -0.037212 4 8 0 1.081145 8.426674 4.478196 5 7 0 1.112110 11.203153 5.091041 6 7 0 2.121028 10.930780 5.943334 7 7 0 2.693653 12.620108 4.554224 8 7 0 -0.489477 7.380930 6.490348 9 7 0 3.765177 4.212913 11.971181 10 6 0 3.042573 11.805251 5.581959 11 6 0 1.470600 12.207286 4.271792 12 6 0 -0.110446 10.433797 5.115700 13 6 0 -0.055377 9.193664 4.183585 14 6 0 -1.352718 8.342371 4.378583 15 6 0 -1.365404 7.118358 3.455837 16 6 0 -1.475688 7.893878 5.808068 17 6 0 -2.183920 7.277318 8.050165 18 6 0 -0.864559 7.032001 7.769076 19 6 0 2.980337 4.693057 11.260710 20 6 0 0.123025 6.437688 8.679480 21 6 0 -0.115267 6.361013 10.059326 22 6 0 0.815522 5.787456 10.908890 23 6 0 2.015228 5.282805 10.387687 24 6 0 2.268778 5.360754 9.012034 25 6 0 1.328231 5.933669 8.171145 26 6 0 0.068231 9.646936 2.734248 27 6 0 1.184637 9.290391 1.977406 28 6 0 1.298774 9.721238 0.664973 29 6 0 0.334490 10.506843 0.054051 30 6 0 -0.784003 10.869559 0.796809 31 6 0 -0.896211 10.438669 2.108272 32 1 0 3.999155 11.859981 6.084379 33 1 0 0.817720 12.603261 3.506371 34 1 0 0.899806 7.981503 5.328987 35 1 0 -2.211589 8.976505 4.141967 36 1 0 -2.733930 7.069873 8.956918 37 1 0 -1.029138 6.767889 10.479560 38 1 0 0.623859 5.735078 11.975157 39 1 0 3.197247 4.970125 8.609480 40 1 0 1.519158 5.987799 7.105228 41 1 0 1.957979 8.676795 2.422372 42 1 0 0.457845 10.824872 -0.975033 43 1 0 -1.571148 11.482246 0.371402 44 1 0 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6.333105 9.520159 4.973996 5.918818 18 C 2.540691 6.346387 8.771075 4.069492 5.336440 19 C 8.183346 11.567875 12.239158 7.971782 9.161683 20 C 3.979760 7.629688 9.468514 4.746035 6.046886 21 C 4.695409 8.721505 10.825968 6.070203 7.045327 22 C 6.069393 9.946141 11.621571 6.956281 7.953936 23 C 6.759369 10.210733 11.200748 6.758588 7.995037 24 C 6.292595 9.301531 9.895131 5.600538 7.130616 25 C 4.977806 7.982479 8.958222 4.462511 6.107472 26 C 5.260607 2.372589 3.623905 2.357199 3.010973 27 C 6.418349 3.621794 2.346560 2.647766 3.654947 28 C 7.588038 4.075698 1.342902 4.032856 4.671294 29 C 7.834920 3.615025 2.350759 4.945469 5.144007 30 C 6.921817 2.342287 3.607605 4.795735 4.706055 31 C 5.601527 1.352775 4.066060 3.684372 3.676234 32 H 7.996736 6.915242 6.805613 4.783534 3.123007 33 H 6.773488 3.408121 5.051767 4.296245 2.134982 34 H 4.098493 4.775626 5.736731 0.977193 3.237394 35 H 2.843256 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243669 10.599967 6.037769 6.842590 37 H 4.419287 8.733908 11.357537 6.574286 7.300181 38 H 6.766169 10.809382 12.671093 7.978610 8.805071 39 H 7.118206 9.740355 9.732097 5.787324 7.455055 40 H 4.921864 7.361173 7.946792 3.611269 5.605582 41 H 6.555468 4.510836 2.588858 2.248957 3.770911 42 H 8.868626 4.502815 2.595313 5.989788 6.112970 43 H 7.363314 2.554621 4.507585 5.765148 5.436244 44 H 4.147554 2.310565 6.148626 3.359228 2.072242 45 H 3.493734 3.840095 6.765680 2.719871 2.043210 46 H 4.204656 4.648920 5.471704 2.621514 5.175840 47 H 3.462399 4.386881 6.570147 3.939621 5.954464 48 H 4.608773 3.468558 4.877587 3.357377 5.253586 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440203 6.428832 0.000000 9 N 9.174307 11.262342 7.627447 0.000000 10 C 1.320809 1.357195 5.733687 9.949267 0.000000 11 C 2.201495 1.321381 5.661944 11.333829 2.085491 12 C 2.431347 3.599747 3.369469 10.035810 3.469843 13 C 3.294090 4.408521 2.965738 10.002558 4.286389 14 C 4.605998 5.890925 2.475703 10.044542 5.723481 15 C 5.733883 6.924713 3.169298 10.357392 6.776254 16 C 4.709293 6.425945 1.304314 8.888202 5.980355 17 C 6.026534 8.034783 2.305407 7.756075 7.342374 18 C 5.239040 7.363632 1.377528 6.858528 6.544698 19 C 8.241485 10.387361 6.482331 1.162447 9.101394 20 C 5.627290 7.864361 2.461130 5.389823 6.850484 21 C 6.544095 8.796161 3.730666 4.829842 7.723891 22 C 7.267384 9.518103 4.875007 3.508292 8.339652 23 C 7.187705 9.398169 5.085758 2.591224 8.166564 24 C 6.361127 8.529408 4.248292 3.509031 7.341370 25 C 5.528363 7.723663 2.867701 4.831147 6.642163 26 C 4.020008 4.364046 4.422002 11.336531 4.649139 27 C 4.392754 4.472598 5.178353 11.502847 4.771713 28 C 5.477244 5.047317 6.527624 12.816206 5.617891 29 C 6.168882 5.503008 7.202512 13.906875 6.291053 30 C 5.910133 5.410793 6.683835 13.779425 6.198053 31 C 4.904448 4.860913 5.358898 12.560475 5.426607 32 H 2.100158 2.150233 6.354095 9.653333 1.081882 33 H 3.230263 2.148814 6.155130 12.277559 3.145609 34 H 3.250699 5.033369 1.907762 8.156676 4.390500 35 H 5.082882 6.124312 3.320606 10.941213 6.138534 36 H 6.896297 8.924544 3.349372 7.712743 8.196471 37 H 6.915964 9.122349 4.071961 5.633675 8.120366 38 H 8.100600 10.332373 5.833650 3.490685 9.141671 39 H 6.617854 8.673001 4.888214 3.492413 7.477215 40 H 5.113249 7.202401 2.520616 5.645557 6.203538 41 H 4.183803 4.542656 4.921152 10.694482 4.576742 42 H 7.116263 6.228514 8.275872 14.908417 7.115905 43 H 6.706915 6.081057 7.445287 14.692666 6.967113 44 H 3.259194 3.956111 4.080548 10.965829 4.116205 45 H 2.519577 4.185867 2.760083 9.209517 3.748493 46 H 5.634111 6.957483 2.985758 9.629470 6.661377 47 H 6.633648 7.914400 3.468606 10.539662 7.738003 48 H 6.077364 6.932106 4.175959 11.318652 6.976898 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787494 2.541780 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444837 2.965544 2.519061 1.503228 2.479230 17 C 7.206678 4.782651 4.811810 3.912257 4.669378 18 C 6.668398 4.379647 4.264188 3.667534 4.343079 19 C 10.372459 8.959363 8.919457 8.913839 9.256543 20 C 7.384574 5.359471 5.276391 4.929842 5.474046 21 C 8.377914 6.405235 6.523176 6.142304 6.763319 22 C 9.257128 7.483779 7.588836 7.339875 7.878816 23 C 9.254688 7.671054 7.620572 7.537462 7.927704 24 C 8.365524 6.824800 6.588385 6.593492 6.867880 25 C 7.388065 5.626428 5.333158 5.231908 5.558174 26 C 3.299405 2.514435 1.523585 2.534723 2.994947 27 C 3.722131 3.582388 2.532631 3.619746 3.661447 28 C 4.383960 4.722564 3.806927 4.766821 4.654219 29 C 4.687387 5.081692 4.350804 5.121834 5.093488 30 C 4.352959 4.392765 3.848346 4.420318 4.634648 31 C 3.662051 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456586 5.211669 6.627658 7.626973 33 H 1.081165 2.856222 3.584169 4.860734 5.903621 34 H 4.393258 2.660799 1.921889 2.471307 3.063477 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125361 5.740524 5.871102 4.948550 5.668960 37 H 8.623927 6.561545 6.817030 6.309169 7.040497 38 H 10.096944 8.346815 8.551711 8.271201 8.857169 39 H 8.612395 7.280044 6.928664 7.069279 7.210599 40 H 6.834672 5.136218 4.614405 4.607198 4.787162 41 H 4.015253 3.823539 2.724450 3.859963 3.813352 42 H 5.519593 6.129675 5.434665 6.172694 6.057647 43 H 4.999095 5.073584 4.697649 5.095490 5.347858 44 H 2.719966 1.091225 2.188401 2.810800 4.221648 45 H 3.299897 1.091403 2.176379 2.732218 4.175424 46 H 6.066960 4.219815 2.782662 2.168291 1.092490 47 H 6.834406 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719493 3.025833 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203358 4.267316 1.428778 2.798600 24 C 5.541042 4.942158 3.762421 2.451260 2.423765 25 C 4.157946 3.762344 2.485221 3.716716 1.401771 26 C 3.860733 6.240693 5.749562 10.282112 6.756334 27 C 4.868423 7.230355 6.545453 10.513788 7.360891 28 C 6.122770 8.523085 7.898119 11.848202 8.740504 29 C 6.573663 8.983878 8.545985 12.899218 9.539432 30 C 5.869055 8.214325 7.959010 12.720560 9.088491 31 C 4.527719 6.852622 6.606897 11.480714 7.760635 32 H 6.766108 7.943270 7.057146 8.899280 7.152636 33 H 5.721522 7.617190 7.213851 11.286187 8.078239 34 H 2.424906 4.172536 3.157304 7.094210 3.769954 35 H 2.118849 4.261691 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825982 2.737699 2.728290 4.581595 2.162591 38 H 6.863054 5.066329 4.646345 2.673804 3.406756 39 H 6.183249 5.881575 4.632049 2.674478 3.407269 40 H 3.779532 4.033429 2.685732 4.591234 2.151710 41 H 4.885280 7.126424 6.265725 9.748415 6.894349 42 H 7.638045 10.050784 9.622580 13.916735 10.609859 43 H 6.514816 8.776122 8.661958 13.615657 9.866202 44 H 3.377433 5.133830 5.001935 9.873136 6.122229 45 H 2.553700 3.920525 3.531723 8.119364 4.475495 46 H 2.763880 4.792069 4.182825 8.565720 5.078431 47 H 2.689416 4.480474 4.393015 9.429888 5.578915 48 H 3.434330 5.703754 5.399356 10.234000 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030425 9.070766 9.022836 7.913555 6.703417 27 C 8.694161 9.600947 9.353259 8.130399 7.046318 28 C 10.076929 10.983898 10.711871 9.467215 8.407685 29 C 10.839544 11.846161 11.700406 10.510431 9.369561 30 C 10.323197 11.429804 11.446941 10.351633 9.121698 31 C 8.969750 10.100232 10.178808 9.135880 7.874109 32 H 7.935195 8.383733 8.106398 7.335211 6.827123 33 H 9.098206 10.062430 10.118084 9.212589 8.155011 34 H 5.102202 5.996354 5.841026 4.723054 3.529169 35 H 6.800772 8.069986 8.397525 7.540882 6.166316 36 H 2.928341 4.248929 5.272117 5.286891 4.290635 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245257 9.037393 8.658447 7.383520 6.400759 42 H 11.916861 12.912440 12.737793 11.527253 10.408363 43 H 11.054523 12.213332 12.313453 11.264023 10.001455 44 H 7.089027 8.246138 8.555584 7.777361 6.541484 45 H 5.419113 6.517980 6.812548 6.091511 4.901719 46 H 6.433547 7.420468 7.299724 6.144564 4.914760 47 H 6.774019 7.930243 8.086166 7.123690 5.812311 48 H 7.826136 8.928379 8.927833 7.816195 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602814 6.421545 7.185096 7.198467 33 H 3.146071 3.667079 4.075661 4.067799 3.593461 34 H 3.193408 3.609350 4.993885 5.875532 5.631760 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294860 8.306591 9.594206 10.024421 9.210168 37 H 8.335645 9.140593 10.510355 11.159324 10.518529 38 H 10.050161 10.625899 12.011047 12.843919 12.381455 39 H 8.135211 8.166988 9.449469 10.585178 10.568420 40 H 5.882171 6.108484 7.447418 8.458387 8.302546 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928775 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438471 5.221473 47 H 4.004153 4.723182 5.635487 5.956696 5.402649 48 H 2.662882 3.187413 3.923982 4.232596 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094786 4.161744 0.000000 34 H 4.431292 5.021869 4.968835 0.000000 35 H 2.829145 7.117636 4.768025 3.475605 0.000000 36 H 7.850474 8.748203 8.540555 5.215074 5.204982 37 H 9.141704 8.398259 9.278352 5.632236 6.814782 38 H 11.035841 9.143759 10.905497 7.020979 8.938986 39 H 9.430115 7.381687 9.485180 5.010814 8.078692 40 H 7.114339 6.455621 7.563606 2.741073 5.624211 41 H 3.368866 5.263968 4.229938 3.170421 4.520192 42 H 3.389600 7.965401 4.834786 6.929700 6.060201 43 H 2.135722 7.988057 4.097730 6.552745 4.572315 44 H 2.805731 5.153783 2.678453 3.641381 2.557890 45 H 4.104094 4.598003 3.787161 2.554562 3.024519 46 H 4.246287 7.404448 6.242981 2.640673 3.062152 47 H 4.424729 8.586367 6.822065 3.872561 2.512544 48 H 3.062971 7.870784 5.724489 3.738023 2.475322 36 37 38 39 40 36 H 0.000000 37 H 2.305634 0.000000 38 H 4.708099 2.456809 0.000000 39 H 6.301469 4.958980 4.305259 0.000000 40 H 4.763234 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802560 10.084110 7.318162 5.417786 42 H 11.087430 12.242464 13.915494 11.560505 9.477040 43 H 9.722766 11.166637 13.133740 11.533050 9.224064 44 H 6.024562 7.103959 9.055525 8.290737 6.096751 45 H 4.825734 5.525487 7.338699 6.660964 4.587049 46 H 5.803478 6.868664 8.445227 6.372336 4.036957 47 H 5.371168 6.958338 8.858528 7.543620 5.157151 48 H 6.700471 8.105887 9.917548 8.081709 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772483 0.000000 46 H 3.490578 6.393715 6.056792 4.762206 4.403497 47 H 4.891593 6.870748 5.982613 4.904769 4.822388 48 H 3.550466 5.129568 4.542703 4.412414 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694411915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000001 -0.000004 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2925 2771. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3414 3300. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000000473 0.000000144 2 9 0.000000286 0.000000997 0.000000596 3 9 -0.000000237 0.000000571 0.000000000 4 8 -0.000000101 0.000000032 -0.000000080 5 7 0.000000450 -0.000000104 0.000000482 6 7 0.000000583 -0.000000434 0.000000356 7 7 0.000000858 -0.000000347 0.000000596 8 7 -0.000000224 -0.000000066 -0.000000242 9 7 -0.000000452 -0.000001943 -0.000001054 10 6 0.000000686 -0.000000597 0.000000349 11 6 0.000000846 -0.000000038 0.000000576 12 6 0.000000372 0.000000094 0.000000351 13 6 0.000000014 0.000000366 0.000000101 14 6 -0.000000091 0.000000591 0.000000100 15 6 -0.000000459 0.000000707 -0.000000127 16 6 -0.000000085 0.000000276 0.000000053 17 6 -0.000000070 0.000000141 -0.000000002 18 6 -0.000000172 -0.000000149 -0.000000254 19 6 -0.000000473 -0.000001599 -0.000000973 20 6 -0.000000210 -0.000000514 -0.000000368 21 6 -0.000000108 -0.000000868 -0.000000287 22 6 -0.000000100 -0.000001119 -0.000000582 23 6 -0.000000350 -0.000001265 -0.000000718 24 6 -0.000000441 -0.000001100 -0.000000624 25 6 -0.000000253 -0.000000667 -0.000000533 26 6 0.000000052 0.000000556 0.000000241 27 6 -0.000000132 0.000000456 0.000000109 28 6 -0.000000070 0.000000648 0.000000148 29 6 0.000000021 0.000001004 0.000000353 30 6 0.000000148 0.000001106 0.000000513 31 6 0.000000197 0.000000867 0.000000478 32 1 0.000000768 -0.000000907 0.000000337 33 1 0.000000710 0.000000268 0.000000698 34 1 -0.000000104 -0.000000113 -0.000000146 35 1 0.000000003 0.000000804 0.000000285 36 1 -0.000000069 0.000000047 0.000000002 37 1 -0.000000033 -0.000000621 -0.000000216 38 1 -0.000000116 -0.000001257 -0.000000570 39 1 -0.000000559 -0.000001192 -0.000000875 40 1 -0.000000434 -0.000000567 -0.000000580 41 1 -0.000000191 0.000000207 -0.000000094 42 1 0.000000016 0.000001161 0.000000408 43 1 0.000000256 0.000001354 0.000000686 44 1 0.000000515 0.000000417 0.000000594 45 1 0.000000420 -0.000000031 0.000000326 46 1 -0.000000592 0.000000524 -0.000000322 47 1 -0.000000578 0.000000893 -0.000000166 48 1 -0.000000476 0.000000935 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000026 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.91D-11 DEPred=-8.68D-12 R=-3.35D+00 Trust test=-3.35D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.11497421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 -0.00000 0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.135300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976221 6.694765 2 9 0 -1.996084 10.814590 2.800341 3 9 0 2.385682 9.362134 -0.037213 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112110 11.203155 5.091038 6 7 0 2.121023 10.930789 5.943341 7 7 0 2.693659 12.620103 4.554218 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765176 4.212900 11.971174 10 6 0 3.042571 11.805255 5.581963 11 6 0 1.470606 12.207281 4.271783 12 6 0 -0.110447 10.433801 5.115697 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352718 8.342373 4.378585 15 6 0 -1.365406 7.118358 3.455842 16 6 0 -1.475687 7.893884 5.808071 17 6 0 -2.183915 7.277339 8.050174 18 6 0 -0.864558 7.032009 7.769080 19 6 0 2.980336 4.693047 11.260705 20 6 0 0.123025 6.437690 8.679481 21 6 0 -0.115278 6.360985 10.059324 22 6 0 0.815511 5.787425 10.908885 23 6 0 2.015228 5.282799 10.387685 24 6 0 2.268789 5.360776 9.012035 25 6 0 1.328242 5.933695 8.171149 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290388 1.977406 28 6 0 1.298773 9.721232 0.664971 29 6 0 0.334488 10.506836 0.054048 30 6 0 -0.784005 10.869553 0.796805 31 6 0 -0.896213 10.438666 2.108269 32 1 0 3.999150 11.859988 6.084388 33 1 0 0.817732 12.603250 3.506354 34 1 0 0.899806 7.981505 5.328987 35 1 0 -2.211590 8.976506 4.141968 36 1 0 -2.733924 7.069906 8.956930 37 1 0 -1.029159 6.767840 10.479558 38 1 0 0.623839 5.735025 11.975150 39 1 0 3.197266 4.970166 8.609482 40 1 0 1.519178 5.987846 7.105234 41 1 0 1.957978 8.676794 2.422373 42 1 0 0.457844 10.824863 -0.975037 43 1 0 -1.571150 11.482238 0.371397 44 1 0 -0.941240 11.084633 4.838255 45 1 0 -0.252088 10.109410 6.148106 46 1 0 -0.484087 6.498933 3.637845 47 1 0 -2.259485 6.516003 3.635500 48 1 0 -1.365072 7.426617 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440877 3.880611 5.595561 2.843477 0.000000 6 N 5.929236 5.180976 6.188517 3.081975 1.348521 7 N 7.626365 5.322560 5.638302 4.493417 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342941 12.683794 13.138454 9.005812 10.160645 10 C 7.209978 5.840110 6.162425 4.059591 2.080916 11 C 6.591068 4.015304 5.244013 3.806212 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806517 5.595232 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918809 18 C 2.540691 6.346388 8.771074 4.069492 5.336439 19 C 8.183347 11.567878 12.239156 7.971784 9.161690 20 C 3.979761 7.629690 9.468513 4.746036 6.046889 21 C 4.695408 8.721517 10.825976 6.070213 7.045350 22 C 6.069392 9.946153 11.621577 6.956290 7.953958 23 C 6.759370 10.210736 11.200746 6.758590 7.995043 24 C 6.292597 9.301526 9.895121 5.600530 7.130604 25 C 4.977808 7.982472 8.958213 4.462501 6.107455 26 C 5.260604 2.372589 3.623905 2.357199 3.010975 27 C 6.418347 3.621794 2.346560 2.647766 3.654948 28 C 7.588036 4.075698 1.342902 4.032856 4.671296 29 C 7.834918 3.615025 2.350759 4.945468 5.144009 30 C 6.921814 2.342287 3.607605 4.795734 4.706057 31 C 5.601523 1.352775 4.066060 3.684372 3.676236 32 H 7.996719 6.915247 6.805627 4.783537 3.123007 33 H 6.773481 3.408125 5.051749 4.296234 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037767 6.842576 37 H 4.419285 8.733929 11.357551 6.574303 7.300219 38 H 6.766168 10.809399 12.671104 7.978623 8.805104 39 H 7.118208 9.740344 9.732080 5.787310 7.455030 40 H 4.921867 7.361157 7.946773 3.611246 5.605546 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363311 2.554622 4.507585 5.765148 5.436247 44 H 4.147543 2.310566 6.148626 3.359228 2.072243 45 H 3.493720 3.840095 6.765680 2.719871 2.043210 46 H 4.204663 4.648919 5.471704 2.621515 5.175840 47 H 3.462409 4.386881 6.570149 3.939622 5.954464 48 H 4.608778 3.468557 4.877590 3.357378 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428833 0.000000 9 N 9.174315 11.262347 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949273 0.000000 11 C 2.201495 1.321381 5.661946 11.333835 2.085490 12 C 2.431347 3.599747 3.369474 10.035818 3.469843 13 C 3.294094 4.408519 2.965740 10.002561 4.286391 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924711 3.169294 10.357386 6.776256 16 C 4.709290 6.425943 1.304314 8.888202 5.980352 17 C 6.026519 8.034772 2.305407 7.756076 7.342360 18 C 5.239036 7.363629 1.377528 6.858528 6.544693 19 C 8.241493 10.387365 6.482331 1.162447 9.101400 20 C 5.627291 7.864362 2.461130 5.389824 6.850483 21 C 6.544117 8.796185 3.730670 4.829841 7.723914 22 C 7.267406 9.518126 4.875010 3.508292 8.339675 23 C 7.187711 9.398172 5.085758 2.591224 8.166568 24 C 6.361114 8.529389 4.248289 3.509031 7.341351 25 C 5.528344 7.723639 2.867696 4.831147 6.642140 26 C 4.020015 4.364046 4.422004 11.336533 4.649144 27 C 4.392764 4.472595 5.178353 11.502847 4.771720 28 C 5.477254 5.047316 6.527625 12.816205 5.617899 29 C 6.168891 5.503009 7.202513 13.906875 6.291061 30 C 5.910141 5.410796 6.683837 13.779427 6.198061 31 C 4.904454 4.860916 5.358900 12.560478 5.426613 32 H 2.100158 2.150233 6.354097 9.653339 1.081882 33 H 3.230263 2.148814 6.155132 12.277564 3.145609 34 H 3.250705 5.033365 1.907763 8.156677 4.390502 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896278 8.924529 3.349373 7.712746 8.196452 37 H 6.916000 9.122391 4.071969 5.633674 8.120405 38 H 8.100633 10.332409 5.833654 3.490685 9.141706 39 H 6.617827 8.672965 4.888209 3.492413 7.477181 40 H 5.113209 7.202355 2.520608 5.645557 6.203493 41 H 4.183813 4.542650 4.921152 10.694481 4.576748 42 H 7.116272 6.228516 8.275873 14.908417 7.115914 43 H 6.706921 6.081062 7.445289 14.692668 6.967120 44 H 3.259192 3.956113 4.080554 10.965838 4.116205 45 H 2.519573 4.185867 2.760089 9.209526 3.748492 46 H 5.634116 6.957480 2.985753 9.629463 6.661379 47 H 6.633650 7.914399 3.468600 10.539653 7.738004 48 H 6.077370 6.932106 4.175956 11.318647 6.976902 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965543 2.519061 1.503228 2.479230 17 C 7.206670 4.782644 4.811807 3.912257 4.669381 18 C 6.668397 4.379648 4.264189 3.667534 4.343078 19 C 10.372465 8.959370 8.919460 8.913838 9.256538 20 C 7.384576 5.359475 5.276392 4.929842 5.474043 21 C 8.377937 6.405256 6.523188 6.142308 6.763314 22 C 9.257150 7.483799 7.588847 7.339877 7.878810 23 C 9.254692 7.671061 7.620574 7.537462 7.927699 24 C 8.365507 6.824793 6.588378 6.593489 6.867878 25 C 7.388045 5.626417 5.333150 5.231904 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722124 3.582388 2.532631 3.619746 3.661448 28 C 4.383954 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350803 5.121835 5.093489 30 C 4.352959 4.392765 3.848346 4.420319 4.634648 31 C 3.662052 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456586 5.211672 6.627659 7.626976 33 H 1.081165 2.856223 3.584163 4.860732 5.903616 34 H 4.393254 2.660801 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125349 5.740514 5.871098 4.948550 5.668965 37 H 8.623968 6.561579 6.817049 6.309178 7.040491 38 H 10.096979 8.346842 8.551726 8.271206 8.857162 39 H 8.612364 7.280028 6.928652 7.069273 7.210597 40 H 6.834631 5.136191 4.614385 4.607190 4.787165 41 H 4.015244 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999098 5.073584 4.697649 5.095491 5.347858 44 H 2.719969 1.091225 2.188401 2.810801 4.221649 45 H 3.299898 1.091403 2.176379 2.732217 4.175423 46 H 6.066955 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025830 2.501382 3.715933 1.402369 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282113 6.756335 27 C 4.868423 7.230354 6.545453 10.513787 7.360891 28 C 6.122770 8.523083 7.898119 11.848201 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869055 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766105 7.943254 7.057140 8.899285 7.152634 33 H 5.721521 7.617185 7.213852 11.286192 8.078242 34 H 2.424905 4.172534 3.157305 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603757 2.939189 37 H 4.825988 2.737693 2.728291 4.581594 2.162592 38 H 6.863057 5.066326 4.646345 2.673804 3.406756 39 H 6.183245 5.881580 4.632049 2.674478 3.407269 40 H 3.779528 4.033435 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377433 5.133824 5.001937 9.873144 6.122234 45 H 2.553698 3.920516 3.531724 8.119373 4.475500 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480479 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030435 9.070775 9.022838 7.913548 6.703408 27 C 8.694169 9.600955 9.353259 8.130390 7.046309 28 C 10.076937 10.983905 10.711871 9.467206 8.407676 29 C 10.839554 11.846169 11.700407 10.510423 9.369552 30 C 10.323208 11.429813 11.446943 10.351626 9.121690 31 C 8.969761 10.100242 10.178810 9.135873 7.874101 32 H 7.935217 8.383755 8.106401 7.335191 6.827099 33 H 9.098230 10.062452 10.118089 9.212574 8.154992 34 H 5.102212 5.996362 5.841028 4.723047 3.529159 35 H 6.800777 8.069990 8.397526 7.540878 6.166312 36 H 2.928335 4.248926 5.272120 5.286898 4.290643 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658446 7.383511 6.400749 42 H 11.916870 12.912448 12.737793 11.527245 10.408354 43 H 11.054534 12.213342 12.313456 11.264016 10.001447 44 H 7.089049 8.246159 8.555592 7.777355 6.541474 45 H 5.419136 6.518001 6.812557 6.091505 4.901708 46 H 6.433540 7.420460 7.299719 6.144562 4.914761 47 H 6.774007 7.930231 8.086159 7.123689 5.812312 48 H 7.826133 8.928375 8.927829 7.816192 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619002 5.602824 6.421557 7.185107 7.198476 33 H 3.146061 3.667063 4.075644 4.067787 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335664 9.140609 10.510372 11.159341 10.518548 38 H 10.050175 10.625911 12.011059 12.843932 12.381470 39 H 8.135197 8.166972 9.449453 10.585163 10.568406 40 H 5.882152 6.108464 7.447399 8.458369 8.302529 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050222 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464847 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021872 4.968828 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850470 8.748181 8.540547 5.215072 5.204980 37 H 9.141724 8.398296 9.278394 5.632253 6.814792 38 H 11.035857 9.143794 10.905532 7.020991 8.938993 39 H 9.430102 7.381651 9.485150 5.010801 8.078685 40 H 7.114321 6.455575 7.563566 2.741049 5.624203 41 H 3.368866 5.263978 4.229921 3.170420 4.520192 42 H 3.389600 7.965413 4.834774 6.929699 6.060201 43 H 2.135722 7.988066 4.097728 6.552745 4.572315 44 H 2.805731 5.153782 2.678459 3.641383 2.557890 45 H 4.104094 4.598001 3.787164 2.554564 3.024517 46 H 4.246286 7.404451 6.242973 2.640670 3.062152 47 H 4.424729 8.586369 6.822061 3.872559 2.512545 48 H 3.062971 7.870791 5.724482 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305616 0.000000 38 H 4.708092 2.456807 0.000000 39 H 6.301479 4.958980 4.305259 0.000000 40 H 4.763245 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802575 10.084120 7.318145 5.417765 42 H 11.087428 12.242482 13.915507 11.560489 9.477022 43 H 9.722762 11.166657 13.133755 11.533036 9.224047 44 H 6.024552 7.103994 9.055553 8.290723 6.096727 45 H 4.825721 5.525523 7.338728 6.660949 4.587022 46 H 5.803485 6.868657 8.445218 6.372336 4.036963 47 H 5.371175 6.958323 8.858512 7.543622 5.157160 48 H 6.700475 8.105884 9.917543 8.081706 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194097 6.082348 1.772483 0.000000 46 H 3.490578 6.393714 6.056792 4.762207 4.403496 47 H 4.891594 6.870750 5.982614 4.904770 4.822386 48 H 3.550469 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695611897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000030 0.000000 0.000004 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2815 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3104 758. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 0.000000464 0.000000170 2 9 0.000000299 0.000001000 0.000000605 3 9 -0.000000252 0.000000565 0.000000018 4 8 -0.000000068 0.000000029 -0.000000094 5 7 0.000000529 0.000000004 0.000000356 6 7 0.000000579 -0.000000561 0.000000329 7 7 0.000000732 -0.000000369 0.000000576 8 7 -0.000000013 -0.000000061 -0.000000019 9 7 -0.000000375 -0.000001987 -0.000000988 10 6 0.000000781 -0.000000577 0.000000412 11 6 0.000000716 -0.000000083 0.000000586 12 6 0.000000415 0.000000203 0.000000385 13 6 0.000000105 0.000000290 0.000000225 14 6 -0.000000121 0.000000513 0.000000057 15 6 -0.000000465 0.000000751 -0.000000141 16 6 -0.000000282 0.000000468 -0.000000052 17 6 -0.000000012 0.000000079 -0.000000098 18 6 -0.000000237 -0.000000209 -0.000000043 19 6 -0.000000540 -0.000001561 -0.000001035 20 6 -0.000000199 -0.000000556 -0.000000365 21 6 -0.000000161 -0.000000707 -0.000000467 22 6 -0.000000168 -0.000001113 -0.000000519 23 6 -0.000000244 -0.000001325 -0.000000657 24 6 -0.000000417 -0.000001075 -0.000000745 25 6 -0.000000412 -0.000000706 -0.000000527 26 6 0.000000009 0.000000558 0.000000238 27 6 -0.000000007 0.000000435 -0.000000003 28 6 -0.000000136 0.000000710 0.000000119 29 6 0.000000021 0.000000976 0.000000410 30 6 0.000000213 0.000001091 0.000000479 31 6 0.000000088 0.000000946 0.000000387 32 1 0.000000774 -0.000000927 0.000000338 33 1 0.000000757 0.000000242 0.000000742 34 1 -0.000000170 -0.000000100 -0.000000121 35 1 -0.000000004 0.000000813 0.000000271 36 1 -0.000000018 0.000000021 -0.000000088 37 1 0.000000025 -0.000000631 -0.000000223 38 1 -0.000000115 -0.000001250 -0.000000519 39 1 -0.000000541 -0.000001213 -0.000000870 40 1 -0.000000433 -0.000000575 -0.000000547 41 1 -0.000000204 0.000000199 -0.000000083 42 1 0.000000012 0.000001153 0.000000432 43 1 0.000000266 0.000001348 0.000000701 44 1 0.000000494 0.000000381 0.000000570 45 1 0.000000394 -0.000000011 0.000000355 46 1 -0.000000558 0.000000508 -0.000000303 47 1 -0.000000574 0.000000907 -0.000000168 48 1 -0.000000471 0.000000939 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000028 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.96D-11 DEPred=-7.14D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.58732685D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91257 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 -0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 -0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 -0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 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2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11758 0.00000 0.00000 -0.00000 -0.00000 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 -0.00000 -0.00000 -2.92673 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 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0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.892782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976208 6.694759 2 9 0 -1.996083 10.814592 2.800344 3 9 0 2.385682 9.362140 -0.037213 4 8 0 1.081145 8.426674 4.478195 5 7 0 1.112109 11.203152 5.091040 6 7 0 2.121026 10.930783 5.943337 7 7 0 2.693654 12.620105 4.554222 8 7 0 -0.489478 7.380927 6.490347 9 7 0 3.765177 4.212910 11.971179 10 6 0 3.042572 11.805252 5.581961 11 6 0 1.470601 12.207283 4.271789 12 6 0 -0.110446 10.433797 5.115699 13 6 0 -0.055378 9.193664 4.183585 14 6 0 -1.352717 8.342370 4.378583 15 6 0 -1.365404 7.118357 3.455837 16 6 0 -1.475688 7.893879 5.808068 17 6 0 -2.183918 7.277328 8.050168 18 6 0 -0.864559 7.032004 7.769077 19 6 0 2.980337 4.693055 11.260708 20 6 0 0.123024 6.437689 8.679480 21 6 0 -0.115271 6.361005 10.059325 22 6 0 0.815519 5.787448 10.908888 23 6 0 2.015228 5.282803 10.387687 24 6 0 2.268781 5.360761 9.012035 25 6 0 1.328234 5.933676 8.171146 26 6 0 0.068230 9.646936 2.734248 27 6 0 1.184637 9.290390 1.977406 28 6 0 1.298774 9.721238 0.664972 29 6 0 0.334490 10.506843 0.054050 30 6 0 -0.784003 10.869558 0.796809 31 6 0 -0.896212 10.438669 2.108272 32 1 0 3.999152 11.859983 6.084382 33 1 0 0.817723 12.603256 3.506365 34 1 0 0.899806 7.981502 5.328986 35 1 0 -2.211589 8.976504 4.141966 36 1 0 -2.733927 7.069890 8.956923 37 1 0 -1.029144 6.767874 10.479559 38 1 0 0.623854 5.735064 11.975155 39 1 0 3.197252 4.970137 8.609481 40 1 0 1.519163 5.987812 7.105230 41 1 0 1.957979 8.676795 2.422371 42 1 0 0.457845 10.824873 -0.975033 43 1 0 -1.571148 11.482246 0.371402 44 1 0 -0.941241 11.084628 4.838260 45 1 0 -0.252086 10.109403 6.148108 46 1 0 -0.484085 6.498932 3.637840 47 1 0 -2.259483 6.516001 3.635494 48 1 0 -1.365070 7.426617 2.407471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440882 3.880609 5.595560 2.843478 0.000000 6 N 5.929244 5.180974 6.188510 3.081972 1.348521 7 N 7.626369 5.322555 5.638303 4.493421 2.190254 8 N 2.553723 5.260802 7.402755 2.758477 4.374076 9 N 9.342941 12.683790 13.138457 9.005811 10.160638 10 C 7.209985 5.840106 6.162419 4.059591 2.080916 11 C 6.591071 4.015300 5.244017 3.806217 1.344607 12 C 4.083914 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712598 3.806519 5.595231 2.956774 5.049506 16 C 1.734743 4.224663 7.157742 2.930841 4.261703 17 C 1.713113 6.333102 9.520159 4.973995 5.918811 18 C 2.540691 6.346387 8.771075 4.069493 5.336438 19 C 8.183346 11.567875 12.239158 7.971783 9.161683 20 C 3.979761 7.629688 9.468515 4.746035 6.046886 21 C 4.695408 8.721508 10.825972 6.070207 7.045332 22 C 6.069393 9.946144 11.621574 6.956284 7.953941 23 C 6.759369 10.210733 11.200748 6.758589 7.995037 24 C 6.292595 9.301529 9.895129 5.600536 7.130612 25 C 4.977807 7.982477 8.958221 4.462508 6.107466 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834919 3.615025 2.350759 4.945468 5.144007 30 C 6.921815 2.342287 3.607605 4.795735 4.706055 31 C 5.601524 1.352775 4.066060 3.684373 3.676234 32 H 7.996728 6.915243 6.805618 4.783536 3.123007 33 H 6.773481 3.408120 5.051759 4.296240 2.134982 34 H 4.098492 4.775626 5.736731 0.977193 3.237394 35 H 2.843255 2.285818 6.224882 3.355214 4.111651 36 H 2.447842 7.243665 10.599967 6.037768 6.842580 37 H 4.419286 8.733913 11.357542 6.574292 7.300191 38 H 6.766169 10.809386 12.671097 7.978614 8.805079 39 H 7.118207 9.740352 9.732094 5.787320 7.455047 40 H 4.921865 7.361169 7.946788 3.611263 5.605571 41 H 6.555468 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363312 2.554621 4.507585 5.765148 5.436244 44 H 4.147545 2.310566 6.148627 3.359228 2.072243 45 H 3.493726 3.840096 6.765680 2.719870 2.043210 46 H 4.204661 4.648921 5.471704 2.621514 5.175840 47 H 3.462405 4.386883 6.570148 3.939621 5.954463 48 H 4.608776 3.468559 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428833 0.000000 9 N 9.174308 11.262342 7.627446 0.000000 10 C 1.320809 1.357195 5.733688 9.949267 0.000000 11 C 2.201495 1.321381 5.661945 11.333829 2.085490 12 C 2.431347 3.599747 3.369470 10.035810 3.469843 13 C 3.294092 4.408520 2.965739 10.002558 4.286390 14 C 4.605999 5.890924 2.475703 10.044541 5.723481 15 C 5.733885 6.924712 3.169296 10.357390 6.776255 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026525 8.034775 2.305407 7.756076 7.342366 18 C 5.239038 7.363630 1.377528 6.858528 6.544695 19 C 8.241486 10.387361 6.482331 1.162447 9.101395 20 C 5.627289 7.864360 2.461130 5.389823 6.850483 21 C 6.544100 8.796167 3.730667 4.829842 7.723897 22 C 7.267389 9.518108 4.875008 3.508292 8.339657 23 C 7.187705 9.398169 5.085758 2.591224 8.166564 24 C 6.361123 8.529402 4.248290 3.509031 7.341364 25 C 5.528356 7.723655 2.867699 4.831146 6.642156 26 C 4.020011 4.364045 4.422003 11.336531 4.649140 27 C 4.392758 4.472596 5.178354 11.502847 4.771715 28 C 5.477247 5.047315 6.527625 12.816206 5.617893 29 C 6.168884 5.503006 7.202513 13.906875 6.291054 30 C 5.910135 5.410792 6.683837 13.779425 6.198054 31 C 4.904449 4.860913 5.358899 12.560476 5.426608 32 H 2.100158 2.150233 6.354097 9.653334 1.081882 33 H 3.230263 2.148814 6.155131 12.277559 3.145609 34 H 3.250702 5.033368 1.907763 8.156676 4.390501 35 H 5.082883 6.124312 3.320606 10.941212 6.138535 36 H 6.896286 8.924534 3.349372 7.712744 8.196460 37 H 6.915974 9.122360 4.071964 5.633675 8.120376 38 H 8.100608 10.332382 5.833651 3.490685 9.141680 39 H 6.617846 8.672990 4.888212 3.492413 7.477205 40 H 5.113237 7.202387 2.520613 5.645557 6.203525 41 H 4.183808 4.542654 4.921152 10.694483 4.576745 42 H 7.116265 6.228512 8.275873 14.908417 7.115906 43 H 6.706916 6.081056 7.445288 14.692666 6.967113 44 H 3.259193 3.956112 4.080549 10.965829 4.116206 45 H 2.519575 4.185867 2.760084 9.209516 3.748493 46 H 5.634112 6.957481 2.985756 9.629468 6.661377 47 H 6.633649 7.914399 3.468603 10.539658 7.738003 48 H 6.077367 6.932106 4.175958 11.318651 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206672 4.782644 4.811808 3.912257 4.669381 18 C 6.668396 4.379645 4.264188 3.667535 4.343079 19 C 10.372459 8.959363 8.919457 8.913838 9.256541 20 C 7.384573 5.359470 5.276391 4.929842 5.474045 21 C 8.377919 6.405240 6.523179 6.142306 6.763318 22 C 9.257133 7.483783 7.588839 7.339876 7.878814 23 C 9.254688 7.671054 7.620572 7.537462 7.927702 24 C 8.365518 6.824796 6.588383 6.593491 6.867880 25 C 7.388058 5.626423 5.333155 5.231906 5.558173 26 C 3.299402 2.514436 1.523585 2.534723 2.994947 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627659 7.626974 33 H 1.081165 2.856223 3.584166 4.860732 5.903618 34 H 4.393256 2.660799 1.921889 2.471306 3.063476 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740516 5.871099 4.948550 5.668964 37 H 8.623938 6.561554 6.817036 6.309172 7.040496 38 H 10.096952 8.346821 8.551715 8.271202 8.857168 39 H 8.612385 7.280038 6.928660 7.069277 7.210598 40 H 6.834659 5.136208 4.614399 4.607195 4.787163 41 H 4.015250 3.823539 2.724450 3.859962 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025832 2.501382 3.715933 1.402368 22 C 5.975370 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541041 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762346 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749562 10.282112 6.756335 27 C 4.868423 7.230355 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214323 7.959010 12.720560 9.088491 31 C 4.527719 6.852620 6.606896 11.480714 7.760636 32 H 6.766107 7.943261 7.057143 8.899281 7.152634 33 H 5.721520 7.617184 7.213850 11.286186 8.078239 34 H 2.424906 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330300 9.796964 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825984 2.737697 2.728291 4.581594 2.162591 38 H 6.863055 5.066328 4.646345 2.673804 3.406756 39 H 6.183247 5.881577 4.632049 2.674478 3.407269 40 H 3.779531 4.033431 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661958 13.615657 9.866202 44 H 3.377431 5.133822 5.001932 9.873136 6.122228 45 H 2.553698 3.920517 3.531720 8.119364 4.475493 46 H 2.763881 4.792074 4.182827 8.565718 5.078431 47 H 2.689416 4.480478 4.393015 9.429885 5.578913 48 H 3.434331 5.703756 5.399356 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030428 9.070768 9.022837 7.913553 6.703415 27 C 8.694164 9.600950 9.353260 8.130397 7.046316 28 C 10.076932 10.983900 10.711872 9.467213 8.407684 29 C 10.839547 11.846164 11.700407 10.510430 9.369559 30 C 10.323201 11.429807 11.446942 10.351632 9.121696 31 C 8.969753 10.100234 10.178808 9.135878 7.874107 32 H 7.935201 8.383739 8.106398 7.335205 6.827115 33 H 9.098212 10.062435 10.118084 9.212584 8.155004 34 H 5.102206 5.996356 5.841027 4.723052 3.529166 35 H 6.800774 8.069987 8.397525 7.540880 6.166315 36 H 2.928339 4.248928 5.272118 5.286894 4.290638 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245260 9.037395 8.658447 7.383518 6.400757 42 H 11.916864 12.912442 12.737793 11.527251 10.408361 43 H 11.054526 12.213334 12.313454 11.264021 10.001453 44 H 7.089031 8.246141 8.555583 7.777357 6.541479 45 H 5.419117 6.517984 6.812548 6.091507 4.901713 46 H 6.433546 7.420466 7.299723 6.144564 4.914761 47 H 6.774015 7.930239 8.086163 7.123689 5.812311 48 H 7.826136 8.928379 8.927833 7.816194 6.534731 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185098 7.198468 33 H 3.146066 3.667072 4.075653 4.067793 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631760 35 H 2.762015 4.039579 4.996676 5.053268 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335651 9.140598 10.510361 11.159329 10.518534 38 H 10.050165 10.625903 12.011051 12.843923 12.381459 39 H 8.135207 8.166984 9.449466 10.585174 10.568416 40 H 5.882166 6.108479 7.447413 8.458382 8.302542 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651564 4.732842 5.438472 5.221474 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021871 4.968832 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850471 8.748191 8.540547 5.215073 5.204981 37 H 9.141710 8.398269 9.278364 5.632242 6.814786 38 H 11.035845 9.143768 10.905505 7.020983 8.938988 39 H 9.430111 7.381677 9.485170 5.010810 8.078689 40 H 7.114334 6.455607 7.563593 2.741066 5.624209 41 H 3.368866 5.263972 4.229932 3.170421 4.520191 42 H 3.389600 7.965403 4.834779 6.929700 6.060201 43 H 2.135722 7.988058 4.097727 6.552745 4.572315 44 H 2.805731 5.153783 2.678456 3.641381 2.557890 45 H 4.104094 4.598002 3.787162 2.554561 3.024519 46 H 4.246287 7.404449 6.242977 2.640671 3.062152 47 H 4.424730 8.586368 6.822063 3.872559 2.512545 48 H 3.062973 7.870787 5.724486 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305627 0.000000 38 H 4.708096 2.456808 0.000000 39 H 6.301473 4.958980 4.305259 0.000000 40 H 4.763238 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802566 10.084113 7.318158 5.417781 42 H 11.087428 12.242470 13.915498 11.560501 9.477035 43 H 9.722763 11.166643 13.133744 11.533046 9.224059 44 H 6.024553 7.103967 9.055530 8.290731 6.096742 45 H 4.825725 5.525496 7.338705 6.660957 4.587038 46 H 5.803484 6.868664 8.445226 6.372336 4.036959 47 H 5.371173 6.958334 8.858523 7.543620 5.157152 48 H 6.700474 8.105887 9.917547 8.081708 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393716 6.056793 4.762206 4.403496 47 H 4.891593 6.870750 5.982616 4.904769 4.822386 48 H 3.550467 5.129571 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696050475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000020 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3104 758. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000000509 0.000000140 2 9 0.000000310 0.000000993 0.000000587 3 9 -0.000000212 0.000000562 -0.000000019 4 8 -0.000000119 0.000000029 -0.000000051 5 7 0.000000551 -0.000000174 0.000000505 6 7 0.000000563 -0.000000407 0.000000327 7 7 0.000000902 -0.000000342 0.000000570 8 7 -0.000000249 0.000000035 -0.000000288 9 7 -0.000000496 -0.000001924 -0.000001095 10 6 0.000000671 -0.000000643 0.000000380 11 6 0.000000719 0.000000012 0.000000567 12 6 0.000000371 0.000000137 0.000000375 13 6 0.000000021 0.000000346 0.000000093 14 6 -0.000000135 0.000000570 0.000000126 15 6 -0.000000462 0.000000744 -0.000000132 16 6 -0.000000057 0.000000257 0.000000090 17 6 -0.000000158 0.000000091 0.000000002 18 6 -0.000000103 -0.000000129 -0.000000304 19 6 -0.000000342 -0.000001664 -0.000000857 20 6 -0.000000212 -0.000000539 -0.000000377 21 6 -0.000000104 -0.000000780 -0.000000235 22 6 -0.000000163 -0.000001132 -0.000000561 23 6 -0.000000371 -0.000001259 -0.000000734 24 6 -0.000000416 -0.000001070 -0.000000671 25 6 -0.000000284 -0.000000731 -0.000000602 26 6 0.000000060 0.000000553 0.000000196 27 6 -0.000000185 0.000000475 0.000000156 28 6 -0.000000069 0.000000641 0.000000166 29 6 0.000000022 0.000001007 0.000000328 30 6 0.000000106 0.000001113 0.000000560 31 6 0.000000234 0.000000829 0.000000498 32 1 0.000000773 -0.000000906 0.000000342 33 1 0.000000731 0.000000265 0.000000694 34 1 -0.000000095 -0.000000107 -0.000000159 35 1 0.000000015 0.000000780 0.000000281 36 1 -0.000000089 0.000000019 0.000000015 37 1 -0.000000036 -0.000000636 -0.000000223 38 1 -0.000000128 -0.000001275 -0.000000560 39 1 -0.000000538 -0.000001185 -0.000000877 40 1 -0.000000425 -0.000000541 -0.000000562 41 1 -0.000000196 0.000000212 -0.000000099 42 1 0.000000018 0.000001164 0.000000393 43 1 0.000000253 0.000001359 0.000000676 44 1 0.000000533 0.000000399 0.000000588 45 1 0.000000412 0.000000011 0.000000311 46 1 -0.000000592 0.000000519 -0.000000317 47 1 -0.000000569 0.000000894 -0.000000180 48 1 -0.000000471 0.000000921 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000030 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -6.96D-11 DEPred=-2.89D-12 R= 2.41D+01 Trust test= 2.41D+01 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.60042712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.598256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976222 6.694766 2 9 0 -1.996084 10.814593 2.800341 3 9 0 2.385677 9.362128 -0.037215 4 8 0 1.081144 8.426679 4.478197 5 7 0 1.112112 11.203155 5.091037 6 7 0 2.121022 10.930791 5.943345 7 7 0 2.693668 12.620094 4.554214 8 7 0 -0.489478 7.380933 6.490350 9 7 0 3.765178 4.212902 11.971174 10 6 0 3.042575 11.805251 5.581965 11 6 0 1.470616 12.207274 4.271777 12 6 0 -0.110446 10.433804 5.115696 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352719 8.342376 4.378587 15 6 0 -1.365408 7.118361 3.455844 16 6 0 -1.475688 7.893887 5.808073 17 6 0 -2.183916 7.277339 8.050174 18 6 0 -0.864558 7.032010 7.769081 19 6 0 2.980338 4.693049 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115286 6.360968 10.059322 22 6 0 0.815504 5.787408 10.908883 23 6 0 2.015229 5.282800 10.387685 24 6 0 2.268797 5.360795 9.012038 25 6 0 1.328250 5.933712 8.171152 26 6 0 0.068228 9.646935 2.734247 27 6 0 1.184634 9.290386 1.977405 28 6 0 1.298770 9.721229 0.664969 29 6 0 0.334486 10.506833 0.054046 30 6 0 -0.784007 10.869552 0.796804 31 6 0 -0.896214 10.438666 2.108269 32 1 0 3.999151 11.859984 6.084393 33 1 0 0.817745 12.603241 3.506343 34 1 0 0.899805 7.981507 5.328988 35 1 0 -2.211591 8.976510 4.141971 36 1 0 -2.733925 7.069905 8.956930 37 1 0 -1.029174 6.767808 10.479556 38 1 0 0.623825 5.734994 11.975146 39 1 0 3.197281 4.970199 8.609486 40 1 0 1.519192 5.987877 7.105239 41 1 0 1.957975 8.676791 2.422372 42 1 0 0.457840 10.824859 -0.975039 43 1 0 -1.571151 11.482238 0.371396 44 1 0 -0.941237 11.084637 4.838254 45 1 0 -0.252088 10.109414 6.148105 46 1 0 -0.484090 6.498935 3.637846 47 1 0 -2.259487 6.516005 3.635504 48 1 0 -1.365077 7.426619 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880613 5.595563 2.843475 0.000000 6 N 5.929236 5.180978 6.188526 3.081977 1.348521 7 N 7.626368 5.322563 5.638299 4.493411 2.190254 8 N 2.553722 5.260803 7.402754 2.758478 4.374077 9 N 9.342942 12.683794 13.138453 9.005812 10.160643 10 C 7.209978 5.840112 6.162431 4.059589 2.080916 11 C 6.591072 4.015307 5.244007 3.806205 1.344607 12 C 4.083913 3.010232 5.825085 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712598 3.806516 5.595230 2.956776 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261702 17 C 1.713113 6.333103 9.520158 4.973995 5.918811 18 C 2.540691 6.346389 8.771074 4.069493 5.336440 19 C 8.183348 11.567879 12.239155 7.971783 9.161688 20 C 3.979761 7.629691 9.468513 4.746036 6.046890 21 C 4.695408 8.721524 10.825980 6.070219 7.045363 22 C 6.069392 9.946158 11.621581 6.956295 7.953969 23 C 6.759370 10.210737 11.200745 6.758590 7.995042 24 C 6.292598 9.301521 9.895115 5.600524 7.130591 25 C 4.977809 7.982468 8.958207 4.462494 6.107441 26 C 5.260605 2.372589 3.623905 2.357199 3.010976 27 C 6.418348 3.621794 2.346561 2.647766 3.654949 28 C 7.588036 4.075698 1.342902 4.032856 4.671298 29 C 7.834918 3.615025 2.350759 4.945468 5.144011 30 C 6.921815 2.342287 3.607605 4.795734 4.706060 31 C 5.601524 1.352775 4.066060 3.684372 3.676238 32 H 7.996719 6.915250 6.805635 4.783536 3.123007 33 H 6.773487 3.408128 5.051735 4.296225 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237392 35 H 2.843254 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243666 10.599966 6.037768 6.842579 37 H 4.419285 8.733941 11.357560 6.574313 7.300243 38 H 6.766168 10.809408 12.671111 7.978631 8.805121 39 H 7.118209 9.740336 9.732070 5.787300 7.455008 40 H 4.921869 7.361148 7.946762 3.611231 5.605519 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112975 43 H 7.363312 2.554622 4.507585 5.765148 5.436249 44 H 4.147548 2.310566 6.148626 3.359228 2.072243 45 H 3.493723 3.840094 6.765681 2.719871 2.043210 46 H 4.204662 4.648918 5.471701 2.621515 5.175839 47 H 3.462405 4.386882 6.570147 3.939622 5.954463 48 H 4.608776 3.468556 4.877589 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440205 6.428830 0.000000 9 N 9.174312 11.262340 7.627447 0.000000 10 C 1.320809 1.357195 5.733686 9.949267 0.000000 11 C 2.201495 1.321381 5.661944 11.333831 2.085491 12 C 2.431347 3.599747 3.369475 10.035819 3.469843 13 C 3.294096 4.408517 2.965741 10.002561 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723480 15 C 5.733889 6.924708 3.169295 10.357387 6.776256 16 C 4.709289 6.425941 1.304314 8.888202 5.980350 17 C 6.026519 8.034775 2.305407 7.756077 7.342360 18 C 5.239036 7.363629 1.377528 6.858529 6.544692 19 C 8.241490 10.387359 6.482331 1.162447 9.101394 20 C 5.627290 7.864360 2.461130 5.389824 6.850481 21 C 6.544129 8.796198 3.730671 4.829841 7.723926 22 C 7.267416 9.518136 4.875011 3.508292 8.339684 23 C 7.187708 9.398167 5.085758 2.591224 8.166563 24 C 6.361098 8.529369 4.248288 3.509031 7.341331 25 C 5.528327 7.723620 2.867695 4.831147 6.642120 26 C 4.020020 4.364045 4.422004 11.336533 4.649147 27 C 4.392771 4.472592 5.178353 11.502846 4.771723 28 C 5.477261 5.047314 6.527624 12.816204 5.617904 29 C 6.168897 5.503010 7.202512 13.906874 6.291067 30 C 5.910146 5.410799 6.683837 13.779427 6.198066 31 C 4.904458 4.860918 5.358900 12.560478 5.426617 32 H 2.100158 2.150233 6.354093 9.653331 1.081882 33 H 3.230263 2.148814 6.155131 12.277561 3.145609 34 H 3.250705 5.033359 1.907763 8.156677 4.390498 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896278 8.924533 3.349373 7.712747 8.196453 37 H 6.916023 9.122417 4.071972 5.633674 8.120429 38 H 8.100650 10.332429 5.833656 3.490685 9.141725 39 H 6.617802 8.672932 4.888207 3.492413 7.477149 40 H 5.113179 7.202321 2.520605 5.645557 6.203459 41 H 4.183820 4.542645 4.921151 10.694480 4.576750 42 H 7.116279 6.228517 8.275873 14.908416 7.115920 43 H 6.706926 6.081066 7.445289 14.692668 6.967125 44 H 3.259191 3.956115 4.080555 10.965839 4.116206 45 H 2.519571 4.185867 2.760089 9.209528 3.748490 46 H 5.634117 6.957474 2.985754 9.629464 6.661377 47 H 6.633651 7.914396 3.468599 10.539653 7.738003 48 H 6.077373 6.932104 4.175957 11.318648 6.976903 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379091 1.552353 0.000000 14 C 4.787491 2.541780 1.563910 0.000000 15 C 5.882671 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206674 4.782647 4.811809 3.912256 4.669379 18 C 6.668398 4.379651 4.264190 3.667535 4.343077 19 C 10.372461 8.959371 8.919460 8.913838 9.256538 20 C 7.384576 5.359478 5.276393 4.929842 5.474042 21 C 8.377951 6.405268 6.523194 6.142310 6.763311 22 C 9.257161 7.483809 7.588852 7.339879 7.878808 23 C 9.254690 7.671063 7.620575 7.537463 7.927699 24 C 8.365491 6.824786 6.588374 6.593487 6.867880 25 C 7.388029 5.626409 5.333144 5.231902 5.558175 26 C 3.299398 2.514436 1.523585 2.534723 2.994946 27 C 3.722118 3.582388 2.532631 3.619745 3.661447 28 C 4.383949 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352959 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211672 6.627659 7.626976 33 H 1.081165 2.856223 3.584158 4.860730 5.903611 34 H 4.393248 2.660800 1.921889 2.471306 3.063475 35 H 4.900340 2.736176 2.167519 1.093514 2.153953 36 H 8.125355 5.740518 5.871099 4.948550 5.668963 37 H 8.623993 6.561599 6.817061 6.309181 7.040488 38 H 10.096998 8.346857 8.551734 8.271208 8.857159 39 H 8.612337 7.280014 6.928643 7.069271 7.210601 40 H 6.834601 5.136173 4.614372 4.607187 4.787170 41 H 4.015237 3.823539 2.724450 3.859962 3.813352 42 H 5.519588 6.129675 5.434664 6.172694 6.057647 43 H 4.999099 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299899 1.091403 2.176379 2.732217 4.175422 46 H 6.066949 4.219815 2.782662 2.168291 1.092490 47 H 6.834402 4.707281 3.511177 2.170260 1.092926 48 H 5.862715 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267317 1.428777 2.798601 24 C 5.541039 4.942163 3.762422 2.451260 2.423765 25 C 4.157943 3.762350 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756336 27 C 4.868423 7.230354 6.545453 10.513787 7.360892 28 C 6.122769 8.523084 7.898119 11.848201 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214324 7.959011 12.720561 9.088493 31 C 4.527719 6.852621 6.606898 11.480716 7.760638 32 H 6.766103 7.943253 7.057137 8.899277 7.152630 33 H 5.721521 7.617192 7.213854 11.286189 8.078243 34 H 2.424905 4.172534 3.157305 7.094211 3.769956 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825990 2.737690 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881582 4.632050 2.674479 3.407269 40 H 3.779527 4.033438 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748413 6.894349 42 H 7.638045 10.050783 9.622581 13.916734 10.609859 43 H 6.514816 8.776121 8.661960 13.615659 9.866204 44 H 3.377435 5.133829 5.001941 9.873146 6.122238 45 H 2.553699 3.920520 3.531727 8.119375 4.475503 46 H 2.763881 4.792073 4.182825 8.565714 5.078428 47 H 2.689415 4.480475 4.393011 9.429879 5.578908 48 H 3.434330 5.703755 5.399354 10.233996 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030442 9.070780 9.022838 7.913543 6.703403 27 C 8.694175 9.600959 9.353259 8.130385 7.046303 28 C 10.076943 10.983909 10.711870 9.467201 8.407670 29 C 10.839559 11.846174 11.700407 10.510418 9.369547 30 C 10.323214 11.429819 11.446943 10.351622 9.121685 31 C 8.969767 10.100247 10.178811 9.135869 7.874096 32 H 7.935228 8.383764 8.106394 7.335168 6.827076 33 H 9.098244 10.062464 10.118087 9.212559 8.154978 34 H 5.102217 5.996366 5.841028 4.723042 3.529153 35 H 6.800780 8.069992 8.397526 7.540877 6.166310 36 H 2.928332 4.248925 5.272122 5.286901 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245269 9.037403 8.658445 7.383505 6.400742 42 H 11.916875 12.912453 12.737793 11.527240 10.408349 43 H 11.054541 12.213347 12.313456 11.264012 10.001442 44 H 7.089062 8.246169 8.555594 7.777349 6.541468 45 H 5.419149 6.518013 6.812559 6.091498 4.901700 46 H 6.433538 7.420458 7.299720 6.144566 4.914764 47 H 6.774000 7.930225 8.086158 7.123692 5.812317 48 H 7.826131 8.928374 8.927830 7.816194 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619006 5.602829 6.421564 7.185115 7.198482 33 H 3.146054 3.667052 4.075633 4.067778 3.593451 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335675 9.140619 10.510382 11.159352 10.518559 38 H 10.050184 10.625919 12.011066 12.843940 12.381478 39 H 8.135187 8.166962 9.449443 10.585154 10.568397 40 H 5.882141 6.108452 7.447387 8.458358 8.302519 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984975 4.050222 45 H 3.459902 4.486616 5.711447 6.135110 5.431130 46 H 3.321362 3.651561 4.732838 5.438468 5.221471 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187415 3.923983 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464852 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021869 4.968822 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850472 8.748180 8.540555 5.215072 5.204980 37 H 9.141735 8.398320 9.278420 5.632262 6.814797 38 H 11.035865 9.143812 10.905551 7.020997 8.938996 39 H 9.430093 7.381615 9.485125 5.010793 8.078683 40 H 7.114311 6.455538 7.563539 2.741035 5.624200 41 H 3.368866 5.263983 4.229908 3.170420 4.520191 42 H 3.389600 7.965422 4.834765 6.929699 6.060201 43 H 2.135722 7.988072 4.097727 6.552744 4.572316 44 H 2.805731 5.153782 2.678463 3.641383 2.557891 45 H 4.104094 4.597999 3.787166 2.554564 3.024516 46 H 4.246284 7.404450 6.242965 2.640671 3.062152 47 H 4.424729 8.586369 6.822058 3.872558 2.512545 48 H 3.062970 7.870793 5.724477 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305608 0.000000 38 H 4.708089 2.456807 0.000000 39 H 6.301483 4.958979 4.305259 0.000000 40 H 4.763250 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802584 10.084127 7.318134 5.417752 42 H 11.087428 12.242492 13.915515 11.560480 9.477012 43 H 9.722764 11.166669 13.133764 11.533028 9.224038 44 H 6.024558 7.104015 9.055569 8.290710 6.096712 45 H 4.825726 5.525546 7.338745 6.660936 4.587004 46 H 5.803484 6.868653 8.445215 6.372341 4.036971 47 H 5.371171 6.958313 8.858504 7.543629 5.157170 48 H 6.700472 8.105882 9.917541 8.081709 5.697188 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393712 6.056790 4.762208 4.403496 47 H 4.891592 6.870749 5.982614 4.904772 4.822385 48 H 3.550469 5.129569 4.542702 4.412416 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696003433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000032 -0.000003 0.000007 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2246 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 0.000000490 0.000000146 2 9 0.000000268 0.000001010 0.000000609 3 9 -0.000000257 0.000000572 0.000000018 4 8 -0.000000089 0.000000022 -0.000000097 5 7 0.000000512 -0.000000046 0.000000384 6 7 0.000000604 -0.000000562 0.000000279 7 7 0.000000753 -0.000000352 0.000000609 8 7 -0.000000142 -0.000000052 -0.000000014 9 7 -0.000000457 -0.000001930 -0.000001061 10 6 0.000000754 -0.000000567 0.000000401 11 6 0.000000768 -0.000000048 0.000000602 12 6 0.000000387 0.000000161 0.000000406 13 6 0.000000093 0.000000311 0.000000192 14 6 -0.000000122 0.000000584 0.000000071 15 6 -0.000000442 0.000000722 -0.000000131 16 6 -0.000000095 0.000000367 -0.000000040 17 6 0.000000013 0.000000049 -0.000000065 18 6 -0.000000186 -0.000000194 -0.000000093 19 6 -0.000000189 -0.000001792 -0.000000723 20 6 -0.000000223 -0.000000555 -0.000000314 21 6 -0.000000160 -0.000000700 -0.000000541 22 6 -0.000000329 -0.000001025 -0.000000483 23 6 -0.000000408 -0.000001223 -0.000000773 24 6 -0.000000414 -0.000001069 -0.000000953 25 6 -0.000000461 -0.000000690 -0.000000522 26 6 0.000000016 0.000000569 0.000000269 27 6 -0.000000021 0.000000443 0.000000000 28 6 -0.000000118 0.000000689 0.000000142 29 6 0.000000011 0.000000992 0.000000400 30 6 0.000000210 0.000001095 0.000000455 31 6 0.000000131 0.000000927 0.000000404 32 1 0.000000771 -0.000000921 0.000000329 33 1 0.000000734 0.000000243 0.000000725 34 1 -0.000000150 -0.000000102 -0.000000128 35 1 -0.000000022 0.000000805 0.000000271 36 1 -0.000000001 0.000000032 -0.000000079 37 1 0.000000044 -0.000000613 -0.000000221 38 1 -0.000000086 -0.000001255 -0.000000482 39 1 -0.000000507 -0.000001243 -0.000000855 40 1 -0.000000437 -0.000000582 -0.000000541 41 1 -0.000000190 0.000000197 -0.000000093 42 1 0.000000014 0.000001151 0.000000435 43 1 0.000000265 0.000001346 0.000000703 44 1 0.000000497 0.000000387 0.000000540 45 1 0.000000385 -0.000000004 0.000000368 46 1 -0.000000574 0.000000509 -0.000000307 47 1 -0.000000585 0.000000907 -0.000000165 48 1 -0.000000471 0.000000947 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000043 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 5.91D-12 DEPred=-8.60D-12 R=-6.88D-01 Trust test=-6.88D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.22637903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12673 D107 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.512970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976211 6.694759 2 9 0 -1.996083 10.814590 2.800343 3 9 0 2.385686 9.362144 -0.037211 4 8 0 1.081146 8.426674 4.478196 5 7 0 1.112106 11.203153 5.091040 6 7 0 2.121025 10.930784 5.943334 7 7 0 2.693645 12.620113 4.554224 8 7 0 -0.489477 7.380924 6.490346 9 7 0 3.765175 4.212904 11.971178 10 6 0 3.042568 11.805257 5.581959 11 6 0 1.470593 12.207289 4.271792 12 6 0 -0.110448 10.433795 5.115700 13 6 0 -0.055377 9.193663 4.183585 14 6 0 -1.352716 8.342368 4.378581 15 6 0 -1.365401 7.118354 3.455837 16 6 0 -1.475687 7.893877 5.808067 17 6 0 -2.183916 7.277332 8.050169 18 6 0 -0.864558 7.032004 7.769077 19 6 0 2.980335 4.693050 11.260708 20 6 0 0.123025 6.437688 8.679480 21 6 0 -0.115265 6.361017 10.059327 22 6 0 0.815525 5.787458 10.908890 23 6 0 2.015227 5.282800 10.387686 24 6 0 2.268774 5.360746 9.012032 25 6 0 1.328228 5.933663 8.171144 26 6 0 0.068231 9.646936 2.734248 27 6 0 1.184639 9.290392 1.977407 28 6 0 1.298777 9.721240 0.664973 29 6 0 0.334492 10.506845 0.054051 30 6 0 -0.784002 10.869558 0.796809 31 6 0 -0.896211 10.438667 2.108271 32 1 0 3.999149 11.859989 6.084379 33 1 0 0.817712 12.603262 3.506371 34 1 0 0.899807 7.981500 5.328985 35 1 0 -2.211589 8.976500 4.141965 36 1 0 -2.733924 7.069895 8.956925 37 1 0 -1.029133 6.767898 10.479562 38 1 0 0.623864 5.735084 11.975158 39 1 0 3.197240 4.970111 8.609477 40 1 0 1.519153 5.987790 7.105227 41 1 0 1.957981 8.676797 2.422373 42 1 0 0.457848 10.824875 -0.975032 43 1 0 -1.571147 11.482244 0.371401 44 1 0 -0.941243 11.084625 4.838261 45 1 0 -0.252087 10.109401 6.148108 46 1 0 -0.484082 6.498930 3.637841 47 1 0 -2.259480 6.515998 3.635492 48 1 0 -1.365066 7.426615 2.407470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241070 4.792267 0.000000 5 N 5.440877 3.880607 5.595559 2.843480 0.000000 6 N 5.929242 5.180972 6.188504 3.081971 1.348521 7 N 7.626365 5.322553 5.638304 4.493425 2.190254 8 N 2.553723 5.260802 7.402756 2.758478 4.374078 9 N 9.342941 12.683791 13.138457 9.005812 10.160642 10 C 7.209982 5.840104 6.162415 4.059592 2.080916 11 C 6.591065 4.015298 5.244020 3.806221 1.344607 12 C 4.083909 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712601 3.806519 5.595233 2.956774 5.049506 16 C 1.734743 4.224663 7.157743 2.930840 4.261702 17 C 1.713114 6.333100 9.520159 4.973994 5.918807 18 C 2.540691 6.346386 8.771075 4.069492 5.336437 19 C 8.183347 11.567876 12.239159 7.971784 9.161687 20 C 3.979761 7.629688 9.468515 4.746035 6.046887 21 C 4.695409 8.721504 10.825968 6.070203 7.045324 22 C 6.069393 9.946141 11.621571 6.956281 7.953935 23 C 6.759369 10.210733 11.200748 6.758589 7.995040 24 C 6.292595 9.301532 9.895133 5.600540 7.130623 25 C 4.977806 7.982480 8.958225 4.462513 6.107477 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588037 4.075698 1.342902 4.032856 4.671293 29 C 7.834918 3.615025 2.350759 4.945468 5.144005 30 C 6.921814 2.342287 3.607605 4.795735 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915241 6.805611 4.783536 3.123007 33 H 6.773474 3.408118 5.051768 4.296246 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599967 6.037767 6.842575 37 H 4.419287 8.733906 11.357535 6.574284 7.300175 38 H 6.766170 10.809381 12.671092 7.978609 8.805069 39 H 7.118206 9.740358 9.732101 5.787328 7.455065 40 H 4.921863 7.361175 7.946795 3.611274 5.605591 41 H 6.555468 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112968 43 H 7.363310 2.554621 4.507585 5.765148 5.436242 44 H 4.147538 2.310566 6.148627 3.359228 2.072242 45 H 3.493721 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648921 5.471706 2.621514 5.175841 47 H 3.462409 4.386883 6.570150 3.939621 5.954464 48 H 4.608778 3.468560 4.877590 3.357376 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428836 0.000000 9 N 9.174314 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949276 0.000000 11 C 2.201495 1.321381 5.661947 11.333836 2.085490 12 C 2.431347 3.599747 3.369471 10.035812 3.469843 13 C 3.294091 4.408521 2.965739 10.002559 4.286390 14 C 4.605999 5.890925 2.475703 10.044541 5.723481 15 C 5.733884 6.924714 3.169295 10.357388 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980355 17 C 6.026524 8.034771 2.305407 7.756076 7.342363 18 C 5.239038 7.363630 1.377528 6.858528 6.544697 19 C 8.241492 10.387369 6.482331 1.162447 9.101403 20 C 5.627291 7.864363 2.461130 5.389824 6.850486 21 C 6.544093 8.796159 3.730666 4.829842 7.723890 22 C 7.267384 9.518103 4.875007 3.508292 8.339653 23 C 7.187710 9.398175 5.085757 2.591224 8.166571 24 C 6.361137 8.529419 4.248291 3.509031 7.341382 25 C 5.528371 7.723671 2.867700 4.831147 6.642173 26 C 4.020008 4.364046 4.422004 11.336532 4.649138 27 C 4.392753 4.472598 5.178354 11.502848 4.771713 28 C 5.477242 5.047316 6.527625 12.816207 5.617889 29 C 6.168880 5.503005 7.202513 13.906876 6.291050 30 C 5.910132 5.410790 6.683837 13.779426 6.198051 31 C 4.904447 4.860911 5.358899 12.560477 5.426606 32 H 2.100158 2.150233 6.354101 9.653345 1.081882 33 H 3.230262 2.148814 6.155133 12.277565 3.145609 34 H 3.250703 5.033373 1.907763 8.156677 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924528 3.349372 7.712743 8.196457 37 H 6.915959 9.122343 4.071962 5.633675 8.120360 38 H 8.100598 10.332370 5.833651 3.490685 9.141669 39 H 6.617868 8.673017 4.888213 3.492413 7.477232 40 H 5.113261 7.202414 2.520614 5.645558 6.203552 41 H 4.183803 4.542657 4.921153 10.694483 4.576743 42 H 7.116260 6.228511 8.275874 14.908418 7.115902 43 H 6.706913 6.081053 7.445288 14.692667 6.967110 44 H 3.259194 3.956111 4.080548 10.965830 4.116205 45 H 2.519576 4.185867 2.760085 9.209518 3.748493 46 H 5.634112 6.957485 2.985755 9.629466 6.661379 47 H 6.633649 7.914401 3.468601 10.539657 7.738004 48 H 6.077365 6.932108 4.175957 11.318649 6.976899 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379098 1.552353 0.000000 14 C 4.787494 2.541779 1.563910 0.000000 15 C 5.882678 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206667 4.782640 4.811806 3.912257 4.669383 18 C 6.668395 4.379643 4.264187 3.667534 4.343079 19 C 10.372465 8.959365 8.919458 8.913838 9.256540 20 C 7.384574 5.359469 5.276391 4.929842 5.474045 21 C 8.377911 6.405232 6.523175 6.142304 6.763319 22 C 9.257127 7.483777 7.588836 7.339875 7.878815 23 C 9.254692 7.671055 7.620572 7.537462 7.927701 24 C 8.365532 6.824803 6.588387 6.593491 6.867876 25 C 7.388071 5.626431 5.333160 5.231907 5.558170 26 C 3.299404 2.514435 1.523585 2.534723 2.994948 27 C 3.722131 3.582388 2.532631 3.619746 3.661449 28 C 4.383959 4.722564 3.806927 4.766822 4.654221 29 C 4.687385 5.081692 4.350804 5.121835 5.093491 30 C 4.352957 4.392765 3.848346 4.420319 4.634650 31 C 3.662049 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211669 6.627659 7.626974 33 H 1.081165 2.856222 3.584169 4.860734 5.903622 34 H 4.393261 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736177 2.167519 1.093514 2.153953 36 H 8.125346 5.740511 5.871097 4.948551 5.668966 37 H 8.623921 6.561540 6.817028 6.309170 7.040498 38 H 10.096941 8.346812 8.551710 8.271201 8.857169 39 H 8.612407 7.280050 6.928667 7.069278 7.210593 40 H 6.834682 5.136222 4.614408 4.607197 4.787157 41 H 4.015255 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172695 6.057650 43 H 4.999092 5.073584 4.697649 5.095491 5.347860 44 H 2.719966 1.091225 2.188401 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066961 4.219815 2.782663 2.168291 1.092490 47 H 6.834407 4.707280 3.511177 2.170260 1.092926 48 H 5.862721 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423350 23 C 6.322746 5.203359 4.267316 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157946 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282113 6.756334 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214322 7.959009 12.720561 9.088491 31 C 4.527719 6.852618 6.606896 11.480715 7.760635 32 H 6.766109 7.943260 7.057145 8.899291 7.152639 33 H 5.721520 7.617179 7.213848 11.286192 8.078239 34 H 2.424906 4.172535 3.157305 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825982 2.737699 2.728290 4.581595 2.162591 38 H 6.863054 5.066329 4.646345 2.673804 3.406756 39 H 6.183248 5.881576 4.632049 2.674478 3.407269 40 H 3.779531 4.033429 2.685732 4.591234 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609859 43 H 6.514816 8.776118 8.661957 13.615658 9.866202 44 H 3.377429 5.133817 5.001929 9.873137 6.122226 45 H 2.553698 3.920512 3.531718 8.119365 4.475492 46 H 2.763881 4.792076 4.182827 8.565716 5.078430 47 H 2.689417 4.480481 4.393016 9.429884 5.578913 48 H 3.434331 5.703758 5.399356 10.233997 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030424 9.070765 9.022837 7.913557 6.703419 27 C 8.694160 9.600947 9.353260 8.130401 7.046320 28 C 10.076928 10.983897 10.711872 9.467217 8.407687 29 C 10.839544 11.846161 11.700407 10.510433 9.369562 30 C 10.323197 11.429803 11.446942 10.351635 9.121699 31 C 8.969749 10.100231 10.178809 9.135882 7.874111 32 H 7.935195 8.383735 8.106406 7.335225 6.827134 33 H 9.098203 10.062429 10.118088 9.212596 8.155016 34 H 5.102202 5.996354 5.841027 4.723056 3.529171 35 H 6.800772 8.069986 8.397525 7.540881 6.166316 36 H 2.928340 4.248929 5.272117 5.286891 4.290636 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245256 9.037392 8.658447 7.383522 6.400761 42 H 11.916860 12.912439 12.737793 11.527255 10.408364 43 H 11.054522 12.213331 12.313454 11.264024 10.001456 44 H 7.089023 8.246135 8.555583 7.777363 6.541485 45 H 5.419108 6.517977 6.812548 6.091513 4.901720 46 H 6.433547 7.420466 7.299721 6.144560 4.914757 47 H 6.774018 7.930242 8.086162 7.123684 5.812306 48 H 7.826136 8.928378 8.927831 7.816191 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618994 5.602813 6.421543 7.185093 7.198464 33 H 3.146071 3.667080 4.075661 4.067798 3.593459 34 H 3.193408 3.609350 4.993884 5.875532 5.631760 35 H 2.762015 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335644 9.140591 10.510354 11.159322 10.518527 38 H 10.050160 10.625898 12.011046 12.843917 12.381454 39 H 8.135213 8.166991 9.449472 10.585181 10.568422 40 H 5.882174 6.108487 7.447421 8.458389 8.302549 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651566 4.732844 5.438474 5.221476 47 H 4.004154 4.723184 5.635490 5.956700 5.402652 48 H 2.662884 3.187415 3.923985 4.232599 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464838 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021874 4.968837 0.000000 35 H 2.829145 7.117636 4.768023 3.475605 0.000000 36 H 7.850470 8.748189 8.540539 5.215072 5.204980 37 H 9.141702 8.398253 9.278346 5.632236 6.814783 38 H 11.035840 9.143757 10.905494 7.020978 8.938987 39 H 9.430118 7.381707 9.485190 5.010817 8.078691 40 H 7.114341 6.455637 7.563614 2.741077 5.624210 41 H 3.368866 5.263969 4.229940 3.170421 4.520192 42 H 3.389600 7.965397 4.834784 6.929700 6.060201 43 H 2.135722 7.988054 4.097727 6.552745 4.572315 44 H 2.805732 5.153783 2.678453 3.641381 2.557889 45 H 4.104095 4.598003 3.787161 2.554562 3.024521 46 H 4.246289 7.404449 6.242982 2.640670 3.062152 47 H 4.424731 8.586369 6.822065 3.872559 2.512544 48 H 3.062974 7.870786 5.724490 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305632 0.000000 38 H 4.708098 2.456809 0.000000 39 H 6.301470 4.958980 4.305259 0.000000 40 H 4.763235 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802559 10.084109 7.318165 5.417790 42 H 11.087428 12.242463 13.915493 11.560508 9.477042 43 H 9.722762 11.166636 13.133738 11.533052 9.224066 44 H 6.024546 7.103952 9.055520 8.290742 6.096754 45 H 4.825719 5.525481 7.338695 6.660968 4.587052 46 H 5.803486 6.868666 8.445227 6.372330 4.036951 47 H 5.371178 6.958340 8.858528 7.543612 5.157143 48 H 6.700476 8.105888 9.917548 8.081704 5.697179 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194097 6.082348 1.772484 0.000000 46 H 3.490579 6.393718 6.056795 4.762206 4.403495 47 H 4.891594 6.870751 5.982616 4.904768 4.822387 48 H 3.550468 5.129572 4.542706 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695448752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000038 0.000005 -0.000010 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3119 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2431 612. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000000491 0.000000158 2 9 0.000000341 0.000000982 0.000000584 3 9 -0.000000201 0.000000553 -0.000000026 4 8 -0.000000101 0.000000019 -0.000000041 5 7 0.000000628 -0.000000195 0.000000525 6 7 0.000000475 -0.000000356 0.000000323 7 7 0.000000947 -0.000000342 0.000000545 8 7 -0.000000198 0.000000038 -0.000000298 9 7 -0.000000468 -0.000001947 -0.000001073 10 6 0.000000694 -0.000000667 0.000000394 11 6 0.000000604 -0.000000024 0.000000573 12 6 0.000000414 0.000000192 0.000000352 13 6 0.000000013 0.000000320 0.000000110 14 6 -0.000000134 0.000000521 0.000000122 15 6 -0.000000481 0.000000774 -0.000000130 16 6 -0.000000145 0.000000308 0.000000107 17 6 -0.000000192 0.000000103 -0.000000002 18 6 -0.000000090 -0.000000126 -0.000000315 19 6 -0.000000511 -0.000001545 -0.000001004 20 6 -0.000000186 -0.000000547 -0.000000424 21 6 -0.000000092 -0.000000799 -0.000000193 22 6 -0.000000081 -0.000001179 -0.000000573 23 6 -0.000000305 -0.000001300 -0.000000721 24 6 -0.000000415 -0.000001077 -0.000000541 25 6 -0.000000278 -0.000000723 -0.000000587 26 6 0.000000061 0.000000551 0.000000161 27 6 -0.000000190 0.000000472 0.000000170 28 6 -0.000000084 0.000000659 0.000000151 29 6 0.000000042 0.000000996 0.000000323 30 6 0.000000090 0.000001113 0.000000603 31 6 0.000000202 0.000000832 0.000000490 32 1 0.000000781 -0.000000910 0.000000346 33 1 0.000000749 0.000000274 0.000000699 34 1 -0.000000108 -0.000000098 -0.000000159 35 1 0.000000030 0.000000791 0.000000280 36 1 -0.000000116 0.000000015 0.000000008 37 1 -0.000000047 -0.000000647 -0.000000215 38 1 -0.000000137 -0.000001276 -0.000000579 39 1 -0.000000555 -0.000001170 -0.000000878 40 1 -0.000000413 -0.000000545 -0.000000560 41 1 -0.000000207 0.000000214 -0.000000096 42 1 0.000000018 0.000001166 0.000000388 43 1 0.000000256 0.000001360 0.000000669 44 1 0.000000527 0.000000392 0.000000615 45 1 0.000000415 0.000000009 0.000000289 46 1 -0.000000581 0.000000519 -0.000000314 47 1 -0.000000560 0.000000896 -0.000000185 48 1 -0.000000470 0.000000912 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000047 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.32D-11 DEPred=-1.51D-11 R=-8.72D-01 Trust test=-8.72D-01 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.30060642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 -0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 -0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 -0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 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D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.086240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976221 6.694766 2 9 0 -1.996084 10.814594 2.800341 3 9 0 2.385675 9.362125 -0.037217 4 8 0 1.081143 8.426679 4.478197 5 7 0 1.112114 11.203154 5.091038 6 7 0 2.121021 10.930790 5.943349 7 7 0 2.693675 12.620086 4.554213 8 7 0 -0.489479 7.380934 6.490351 9 7 0 3.765181 4.212907 11.971174 10 6 0 3.042577 11.805246 5.581968 11 6 0 1.470622 12.207269 4.271775 12 6 0 -0.110445 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365411 7.118362 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183917 7.277337 8.050174 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980340 4.693053 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115290 6.360961 10.059321 22 6 0 0.815500 5.787402 10.908882 23 6 0 2.015230 5.282802 10.387685 24 6 0 2.268802 5.360805 9.012039 25 6 0 1.328254 5.933722 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298768 9.721227 0.664968 29 6 0 0.334484 10.506832 0.054045 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999152 11.859979 6.084398 33 1 0 0.817755 12.603235 3.506338 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733927 7.069902 8.956930 37 1 0 -1.029181 6.767793 10.479554 38 1 0 0.623819 5.734981 11.975144 39 1 0 3.197289 4.970216 8.609488 40 1 0 1.519199 5.987892 7.105241 41 1 0 1.957973 8.676790 2.422371 42 1 0 0.457839 10.824858 -0.975039 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941236 11.084639 4.838253 45 1 0 -0.252089 10.109415 6.148105 46 1 0 -0.484092 6.498937 3.637846 47 1 0 -2.259490 6.516007 3.635505 48 1 0 -1.365080 7.426621 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915342 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440882 3.880614 5.595564 2.843474 0.000000 6 N 5.929236 5.180980 6.188531 3.081978 1.348521 7 N 7.626370 5.322566 5.638298 4.493407 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683794 13.138452 9.005811 10.160639 10 C 7.209979 5.840115 6.162434 4.059587 2.080916 11 C 6.591076 4.015309 5.244003 3.806201 1.344607 12 C 4.083916 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882203 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712597 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333105 9.520158 4.973995 5.918813 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971783 9.161685 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695408 8.721527 10.825982 6.070222 7.045367 22 C 6.069392 9.946161 11.621582 6.956297 7.953971 23 C 6.759371 10.210737 11.200745 6.758589 7.995039 24 C 6.292598 9.301519 9.895112 5.600521 7.130583 25 C 4.977810 7.982465 8.958204 4.462490 6.107433 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346561 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144013 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601525 1.352775 4.066060 3.684372 3.676240 32 H 7.996718 6.915253 6.805641 4.783535 3.123007 33 H 6.773492 3.408131 5.051727 4.296219 2.134982 34 H 4.098490 4.775625 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243667 10.599966 6.037768 6.842581 37 H 4.419284 8.733946 11.357564 6.574318 7.300252 38 H 6.766167 10.809411 12.671114 7.978634 8.805127 39 H 7.118210 9.740332 9.732065 5.787294 7.454995 40 H 4.921870 7.361143 7.946756 3.611224 5.605505 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363313 2.554622 4.507585 5.765148 5.436251 44 H 4.147552 2.310566 6.148625 3.359228 2.072243 45 H 3.493724 3.840093 6.765681 2.719871 2.043209 46 H 4.204661 4.648917 5.471699 2.621515 5.175838 47 H 3.462403 4.386882 6.570146 3.939622 5.954463 48 H 4.608775 3.468555 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428827 0.000000 9 N 9.174306 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949257 0.000000 11 C 2.201495 1.321381 5.661942 11.333825 2.085491 12 C 2.431346 3.599747 3.369475 10.035818 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924706 3.169295 10.357388 6.776255 16 C 4.709288 6.425940 1.304314 8.888203 5.980348 17 C 6.026518 8.034776 2.305407 7.756078 7.342359 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241484 10.387351 6.482332 1.162447 9.101385 20 C 5.627286 7.864356 2.461130 5.389824 6.850476 21 C 6.544131 8.796201 3.730672 4.829841 7.723928 22 C 7.267417 9.518137 4.875012 3.508292 8.339684 23 C 7.187703 9.398160 5.085758 2.591224 8.166556 24 C 6.361087 8.529355 4.248287 3.509031 7.341317 25 C 5.528316 7.723607 2.867694 4.831147 6.642106 26 C 4.020023 4.364045 4.422004 11.336532 4.649149 27 C 4.392775 4.472591 5.178353 11.502846 4.771726 28 C 5.477266 5.047314 6.527624 12.816204 5.617908 29 C 6.168902 5.503011 7.202512 13.906874 6.291071 30 C 5.910149 5.410801 6.683837 13.779426 6.198070 31 C 4.904461 4.860920 5.358900 12.560478 5.426620 32 H 2.100158 2.150233 6.354089 9.653319 1.081882 33 H 3.230263 2.148814 6.155129 12.277556 3.145609 34 H 3.250704 5.033355 1.907762 8.156677 4.390495 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896277 8.924535 3.349373 7.712748 8.196453 37 H 6.916030 9.122426 4.071973 5.633674 8.120437 38 H 8.100654 10.332434 5.833657 3.490685 9.141729 39 H 6.617786 8.672912 4.888206 3.492413 7.477129 40 H 5.113162 7.202301 2.520604 5.645557 6.203439 41 H 4.183824 4.542642 4.921151 10.694479 4.576752 42 H 7.116284 6.228519 8.275873 14.908415 7.115924 43 H 6.706929 6.081070 7.445289 14.692668 6.967129 44 H 3.259190 3.956116 4.080556 10.965839 4.116206 45 H 2.519570 4.185867 2.760089 9.209528 3.748490 46 H 5.634117 6.957471 2.985755 9.629466 6.661375 47 H 6.633651 7.914395 3.468600 10.539654 7.738002 48 H 6.077375 6.932103 4.175957 11.318649 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206677 4.782650 4.811809 3.912256 4.669378 18 C 6.668398 4.379652 4.264190 3.667535 4.343077 19 C 10.372456 8.959371 8.919459 8.913839 9.256539 20 C 7.384574 5.359478 5.276394 4.929842 5.474043 21 C 8.377955 6.405273 6.523197 6.142311 6.763311 22 C 9.257164 7.483813 7.588854 7.339880 7.878807 23 C 9.254685 7.671062 7.620575 7.537463 7.927700 24 C 8.365481 6.824781 6.588371 6.593487 6.867883 25 C 7.388018 5.626404 5.333141 5.231902 5.558177 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654218 29 C 4.687380 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420318 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393244 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125358 5.740521 5.871100 4.948550 5.668962 37 H 8.624004 6.561608 6.817066 6.309183 7.040486 38 H 10.097004 8.346863 8.551738 8.271209 8.857158 39 H 8.612321 7.280007 6.928638 7.069270 7.210604 40 H 6.834585 5.136164 4.614366 4.607186 4.787174 41 H 4.015232 3.823539 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188402 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282113 6.756336 27 C 4.868422 7.230354 6.545453 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545985 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527719 6.852622 6.606898 11.480716 7.760638 32 H 6.766100 7.943250 7.057133 8.899267 7.152624 33 H 5.721522 7.617195 7.213855 11.286184 8.078242 34 H 2.424905 4.172534 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894348 42 H 7.638045 10.050784 9.622581 13.916734 10.609859 43 H 6.514817 8.776122 8.661960 13.615659 9.866204 44 H 3.377437 5.133833 5.001943 9.873146 6.122239 45 H 2.553699 3.920522 3.531728 8.119375 4.475504 46 H 2.763882 4.792072 4.182825 8.565716 5.078429 47 H 2.689415 4.480473 4.393010 9.429881 5.578908 48 H 3.434330 5.703754 5.399354 10.233997 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022838 7.913540 6.703400 27 C 8.694177 9.600961 9.353258 8.130382 7.046300 28 C 10.076945 10.983911 10.711870 9.467198 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369544 30 C 10.323217 11.429821 11.446943 10.351619 9.121682 31 C 8.969770 10.100249 10.178811 9.135866 7.874094 32 H 7.935228 8.383762 8.106385 7.335151 6.827061 33 H 9.098250 10.062467 10.118084 9.212549 8.154968 34 H 5.102219 5.996368 5.841028 4.723040 3.529150 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245271 9.037405 8.658444 7.383501 6.400739 42 H 11.916878 12.912454 12.737792 11.527237 10.408346 43 H 11.054543 12.213349 12.313456 11.264009 10.001440 44 H 7.089068 8.246174 8.555595 7.777346 6.541464 45 H 5.419155 6.518017 6.812560 6.091495 4.901696 46 H 6.433537 7.420458 7.299721 6.144569 4.914767 47 H 6.773998 7.930224 8.086159 7.123695 5.812320 48 H 7.826131 8.928374 8.927831 7.816196 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421569 7.185120 7.198487 33 H 3.146049 3.667044 4.075625 4.067773 3.593449 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294858 8.306589 9.594205 10.024419 9.210167 37 H 8.335680 9.140623 10.510386 11.159356 10.518564 38 H 10.050187 10.625922 12.011069 12.843943 12.381481 39 H 8.135183 8.166957 9.449438 10.585149 10.568392 40 H 5.882135 6.108446 7.447382 8.458353 8.302514 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732837 5.438466 5.221469 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232596 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021866 4.968817 0.000000 35 H 2.829145 7.117636 4.768028 3.475603 0.000000 36 H 7.850473 8.748178 8.540560 5.215072 5.204980 37 H 9.141740 8.398327 9.278432 5.632266 6.814799 38 H 11.035868 9.143815 10.905558 7.021000 8.938997 39 H 9.430089 7.381592 9.485109 5.010788 8.078682 40 H 7.114306 6.455517 7.563524 2.741027 5.624199 41 H 3.368866 5.263986 4.229900 3.170420 4.520191 42 H 3.389600 7.965428 4.834760 6.929699 6.060201 43 H 2.135722 7.988077 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024515 46 H 4.246283 7.404449 6.242960 2.640672 3.062152 47 H 4.424729 8.586368 6.822057 3.872559 2.512546 48 H 3.062970 7.870794 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802588 10.084130 7.318129 5.417746 42 H 11.087428 12.242496 13.915518 11.560475 9.477007 43 H 9.722765 11.166673 13.133767 11.533024 9.224033 44 H 6.024562 7.104025 9.055576 8.290704 6.096705 45 H 4.825728 5.525556 7.338751 6.660930 4.586995 46 H 5.803483 6.868652 8.445214 6.372345 4.036976 47 H 5.371169 6.958309 8.858502 7.543634 5.157176 48 H 6.700471 8.105881 9.917540 8.081712 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403496 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129568 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696745049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000041 -0.000006 0.000013 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2450 1406. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000130 0.000000519 0.000000085 2 9 0.000000267 0.000001012 0.000000597 3 9 -0.000000247 0.000000573 0.000000006 4 8 -0.000000129 0.000000033 -0.000000088 5 7 0.000000568 0.000000020 0.000000383 6 7 0.000000604 -0.000000574 0.000000226 7 7 0.000000711 -0.000000279 0.000000536 8 7 -0.000000276 -0.000000002 -0.000000053 9 7 -0.000000425 -0.000001946 -0.000001031 10 6 0.000000733 -0.000000650 0.000000497 11 6 0.000000754 -0.000000094 0.000000611 12 6 0.000000379 0.000000127 0.000000434 13 6 0.000000081 0.000000333 0.000000150 14 6 -0.000000141 0.000000623 0.000000112 15 6 -0.000000425 0.000000707 -0.000000131 16 6 0.000000037 0.000000302 -0.000000028 17 6 0.000000014 0.000000044 -0.000000039 18 6 -0.000000127 -0.000000202 -0.000000142 19 6 -0.000000352 -0.000001704 -0.000000872 20 6 -0.000000241 -0.000000546 -0.000000300 21 6 -0.000000131 -0.000000720 -0.000000470 22 6 -0.000000203 -0.000001079 -0.000000531 23 6 -0.000000380 -0.000001236 -0.000000731 24 6 -0.000000438 -0.000001077 -0.000000834 25 6 -0.000000379 -0.000000741 -0.000000511 26 6 0.000000034 0.000000572 0.000000272 27 6 -0.000000066 0.000000459 0.000000034 28 6 -0.000000091 0.000000654 0.000000183 29 6 -0.000000004 0.000001012 0.000000370 30 6 0.000000182 0.000001105 0.000000461 31 6 0.000000179 0.000000897 0.000000447 32 1 0.000000791 -0.000000902 0.000000333 33 1 0.000000752 0.000000233 0.000000734 34 1 -0.000000125 -0.000000103 -0.000000140 35 1 -0.000000021 0.000000784 0.000000274 36 1 -0.000000007 0.000000025 -0.000000036 37 1 0.000000011 -0.000000605 -0.000000229 38 1 -0.000000104 -0.000001258 -0.000000517 39 1 -0.000000533 -0.000001215 -0.000000858 40 1 -0.000000448 -0.000000558 -0.000000560 41 1 -0.000000184 0.000000202 -0.000000108 42 1 0.000000016 0.000001152 0.000000425 43 1 0.000000263 0.000001347 0.000000699 44 1 0.000000504 0.000000389 0.000000525 45 1 0.000000382 0.000000009 0.000000364 46 1 -0.000000591 0.000000510 -0.000000315 47 1 -0.000000591 0.000000902 -0.000000167 48 1 -0.000000472 0.000000945 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000031 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.05D-11 DEPred=-2.09D-11 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.87802591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 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 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.811561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976217 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362137 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203155 5.091038 6 7 0 2.121025 10.930788 5.943337 7 7 0 2.693654 12.620107 4.554219 8 7 0 -0.489477 7.380928 6.490348 9 7 0 3.765175 4.212901 11.971177 10 6 0 3.042571 11.805256 5.581960 11 6 0 1.470601 12.207284 4.271785 12 6 0 -0.110447 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365403 7.118357 3.455840 16 6 0 -1.475687 7.893882 5.808070 17 6 0 -2.183916 7.277336 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980335 4.693048 11.260707 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115274 6.360995 10.059325 22 6 0 0.815515 5.787436 10.908887 23 6 0 2.015227 5.282799 10.387686 24 6 0 2.268784 5.360766 9.012035 25 6 0 1.328237 5.933684 8.171148 26 6 0 0.068230 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721235 0.664972 29 6 0 0.334489 10.506839 0.054049 30 6 0 -0.784004 10.869555 0.796807 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999150 11.859989 6.084382 33 1 0 0.817724 12.603254 3.506360 34 1 0 0.899807 7.981503 5.328987 35 1 0 -2.211589 8.976504 4.141967 36 1 0 -2.733924 7.069900 8.956928 37 1 0 -1.029151 6.767859 10.479559 38 1 0 0.623846 5.735044 11.975153 39 1 0 3.197257 4.970147 8.609481 40 1 0 1.519169 5.987827 7.105232 41 1 0 1.957979 8.676795 2.422372 42 1 0 0.457845 10.824867 -0.975035 43 1 0 -1.571149 11.482241 0.371399 44 1 0 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6.333101 9.520158 4.973994 5.918809 18 C 2.540691 6.346388 8.771075 4.069493 5.336439 19 C 8.183347 11.567878 12.239158 7.971784 9.161690 20 C 3.979761 7.629690 9.468515 4.746036 6.046889 21 C 4.695408 8.721513 10.825974 6.070210 7.045342 22 C 6.069392 9.946149 11.621576 6.956287 7.953952 23 C 6.759369 10.210736 11.200748 6.758590 7.995043 24 C 6.292596 9.301528 9.895126 5.600534 7.130612 25 C 4.977808 7.982475 8.958218 4.462505 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795735 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996723 6.915244 6.805620 4.783537 3.123007 33 H 6.773479 3.408121 5.051756 4.296238 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037767 6.842577 37 H 4.419286 8.733921 11.357546 6.574297 7.300205 38 H 6.766169 10.809393 12.671101 7.978619 8.805093 39 H 7.118207 9.740349 9.732088 5.787317 7.455043 40 H 4.921866 7.361164 7.946781 3.611256 5.605562 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363310 2.554621 4.507585 5.765148 5.436245 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493721 3.840096 6.765680 2.719870 2.043210 46 H 4.204663 4.648920 5.471704 2.621514 5.175840 47 H 3.462408 4.386883 6.570148 3.939621 5.954464 48 H 4.608778 3.468558 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174317 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949277 0.000000 11 C 2.201495 1.321381 5.661947 11.333837 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169295 10.357387 6.776256 16 C 4.709292 6.425943 1.304314 8.888202 5.980353 17 C 6.026523 8.034773 2.305407 7.756076 7.342363 18 C 5.239039 7.363631 1.377528 6.858528 6.544696 19 C 8.241495 10.387369 6.482331 1.162447 9.101403 20 C 5.627293 7.864364 2.461130 5.389824 6.850486 21 C 6.544111 8.796178 3.730668 4.829842 7.723908 22 C 7.267401 9.518120 4.875009 3.508292 8.339670 23 C 7.187712 9.398175 5.085758 2.591224 8.166571 24 C 6.361123 8.529401 4.248290 3.509031 7.341364 25 C 5.528354 7.723652 2.867698 4.831147 6.642153 26 C 4.020012 4.364045 4.422004 11.336533 4.649141 27 C 4.392759 4.472596 5.178354 11.502848 4.771717 28 C 5.477249 5.047315 6.527625 12.816207 5.617895 29 C 6.168886 5.503007 7.202513 13.906876 6.291056 30 C 5.910136 5.410793 6.683837 13.779427 6.198056 31 C 4.904451 4.860913 5.358900 12.560478 5.426610 32 H 2.100159 2.150233 6.354099 9.653344 1.081882 33 H 3.230262 2.148814 6.155132 12.277566 3.145609 34 H 3.250704 5.033368 1.907763 8.156678 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896282 8.924530 3.349372 7.712745 8.196456 37 H 6.915988 9.122376 4.071966 5.633675 8.120392 38 H 8.100623 10.332399 5.833653 3.490685 9.141696 39 H 6.617842 8.672984 4.888210 3.492413 7.477200 40 H 5.113227 7.202376 2.520610 5.645557 6.203515 41 H 4.183809 4.542653 4.921152 10.694483 4.576746 42 H 7.116267 6.228513 8.275873 14.908418 7.115909 43 H 6.706917 6.081058 7.445289 14.692668 6.967115 44 H 3.259193 3.956112 4.080551 10.965835 4.116205 45 H 2.519574 4.185867 2.760087 9.209523 3.748492 46 H 5.634114 6.957481 2.985754 9.629464 6.661378 47 H 6.633649 7.914399 3.468600 10.539654 7.738004 48 H 6.077368 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206670 4.782643 4.811807 3.912257 4.669381 18 C 6.668397 4.379646 4.264189 3.667534 4.343078 19 C 10.372466 8.959369 8.919460 8.913838 9.256539 20 C 7.384577 5.359473 5.276392 4.929842 5.474043 21 C 8.377930 6.405248 6.523184 6.142307 6.763315 22 C 9.257144 7.483792 7.588843 7.339877 7.878811 23 C 9.254694 7.671059 7.620574 7.537462 7.927700 24 C 8.365517 6.824797 6.588382 6.593490 6.867877 25 C 7.388055 5.626422 5.333153 5.231905 5.558172 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584165 4.860732 5.903618 34 H 4.393256 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623953 6.561566 6.817042 6.309175 7.040493 38 H 10.096968 8.346832 8.551721 8.271204 8.857164 39 H 8.612380 7.280036 6.928657 7.069275 7.210596 40 H 6.834649 5.136201 4.614393 4.607192 4.787162 41 H 4.015248 3.823539 2.724450 3.859963 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428778 2.798600 24 C 5.541040 4.942161 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282114 6.756335 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214323 7.959010 12.720562 9.088492 31 C 4.527719 6.852619 6.606897 11.480716 7.760636 32 H 6.766107 7.943258 7.057143 8.899290 7.152638 33 H 5.721520 7.617184 7.213851 11.286193 8.078242 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737695 2.728291 4.581595 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776119 8.661958 13.615659 9.866203 44 H 3.377431 5.133822 5.001934 9.873142 6.122231 45 H 2.553698 3.920516 3.531722 8.119370 4.475497 46 H 2.763881 4.792075 4.182826 8.565714 5.078429 47 H 2.689416 4.480479 4.393013 9.429881 5.578910 48 H 3.434331 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070772 9.022838 7.913552 6.703412 27 C 8.694167 9.600953 9.353260 8.130395 7.046313 28 C 10.076935 10.983903 10.711872 9.467211 8.407681 29 C 10.839551 11.846167 11.700408 10.510427 9.369556 30 C 10.323205 11.429811 11.446943 10.351630 9.121693 31 C 8.969757 10.100239 10.178810 9.135877 7.874105 32 H 7.935212 8.383752 8.106406 7.335205 6.827113 33 H 9.098222 10.062445 10.118090 9.212583 8.155001 34 H 5.102209 5.996360 5.841028 4.723051 3.529164 35 H 6.800775 8.069989 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272119 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245262 9.037398 8.658447 7.383516 6.400754 42 H 11.916867 12.912446 12.737794 11.527249 10.408358 43 H 11.054530 12.213338 12.313456 11.264020 10.001450 44 H 7.089040 8.246150 8.555589 7.777358 6.541478 45 H 5.419127 6.517993 6.812554 6.091508 4.901712 46 H 6.433543 7.420462 7.299720 6.144561 4.914759 47 H 6.774010 7.930234 8.086159 7.123687 5.812310 48 H 7.826134 8.928376 8.927830 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602819 6.421551 7.185101 7.198471 33 H 3.146064 3.667070 4.075651 4.067791 3.593456 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024419 9.210165 37 H 8.335657 9.140603 10.510366 11.159335 10.518541 38 H 10.050171 10.625907 12.011055 12.843928 12.381465 39 H 8.135203 8.166980 9.449461 10.585170 10.568412 40 H 5.882160 6.108472 7.447407 8.458376 8.302536 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651564 4.732842 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021873 4.968832 0.000000 35 H 2.829145 7.117637 4.768024 3.475604 0.000000 36 H 7.850470 8.748186 8.540545 5.215072 5.204980 37 H 9.141717 8.398285 9.278378 5.632247 6.814789 38 H 11.035851 9.143785 10.905520 7.020987 8.938991 39 H 9.430108 7.381672 9.485165 5.010807 8.078688 40 H 7.114329 6.455597 7.563583 2.741059 5.624206 41 H 3.368866 5.263974 4.229928 3.170420 4.520192 42 H 3.389600 7.965406 4.834778 6.929700 6.060201 43 H 2.135722 7.988060 4.097727 6.552745 4.572315 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024519 46 H 4.246287 7.404450 6.242976 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872558 2.512545 48 H 3.062972 7.870789 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802570 10.084117 7.318153 5.417774 42 H 11.087428 12.242475 13.915503 11.560497 9.477030 43 H 9.722762 11.166650 13.133750 11.533042 9.224054 44 H 6.024551 7.103979 9.055542 8.290729 6.096736 45 H 4.825722 5.525509 7.338717 6.660956 4.587032 46 H 5.803485 6.868660 8.445221 6.372334 4.036959 47 H 5.371175 6.958328 8.858517 7.543619 5.157154 48 H 6.700475 8.105885 9.917544 8.081706 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490578 6.393715 6.056793 4.762207 4.403496 47 H 4.891593 6.870750 5.982615 4.904770 4.822386 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695180075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3251 381. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2603 448. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000000463 0.000000219 2 9 0.000000304 0.000000994 0.000000608 3 9 -0.000000229 0.000000561 0.000000000 4 8 -0.000000060 -0.000000004 -0.000000076 5 7 0.000000501 -0.000000242 0.000000488 6 7 0.000000541 -0.000000391 0.000000351 7 7 0.000000950 -0.000000416 0.000000649 8 7 -0.000000087 -0.000000019 -0.000000218 9 7 -0.000000469 -0.000001939 -0.000001074 10 6 0.000000724 -0.000000553 0.000000303 11 6 0.000000709 0.000000021 0.000000591 12 6 0.000000398 0.000000186 0.000000356 13 6 0.000000034 0.000000308 0.000000170 14 6 -0.000000105 0.000000543 0.000000070 15 6 -0.000000477 0.000000758 -0.000000129 16 6 -0.000000164 0.000000341 0.000000055 17 6 -0.000000154 0.000000090 -0.000000035 18 6 -0.000000207 -0.000000124 -0.000000207 19 6 -0.000000424 -0.000001612 -0.000000926 20 6 -0.000000188 -0.000000556 -0.000000392 21 6 -0.000000139 -0.000000764 -0.000000305 22 6 -0.000000170 -0.000001134 -0.000000549 23 6 -0.000000290 -0.000001306 -0.000000695 24 6 -0.000000402 -0.000001072 -0.000000659 25 6 -0.000000351 -0.000000688 -0.000000593 26 6 0.000000031 0.000000554 0.000000211 27 6 -0.000000093 0.000000448 0.000000083 28 6 -0.000000123 0.000000695 0.000000120 29 6 0.000000041 0.000000981 0.000000374 30 6 0.000000165 0.000001096 0.000000532 31 6 0.000000147 0.000000887 0.000000429 32 1 0.000000743 -0.000000923 0.000000328 33 1 0.000000714 0.000000275 0.000000676 34 1 -0.000000137 -0.000000094 -0.000000140 35 1 0.000000003 0.000000815 0.000000275 36 1 -0.000000062 0.000000031 -0.000000058 37 1 -0.000000006 -0.000000646 -0.000000219 38 1 -0.000000126 -0.000001270 -0.000000542 39 1 -0.000000530 -0.000001194 -0.000000880 40 1 -0.000000417 -0.000000557 -0.000000554 41 1 -0.000000199 0.000000204 -0.000000084 42 1 0.000000014 0.000001158 0.000000416 43 1 0.000000259 0.000001354 0.000000686 44 1 0.000000509 0.000000401 0.000000585 45 1 0.000000403 -0.000000008 0.000000326 46 1 -0.000000568 0.000000516 -0.000000305 47 1 -0.000000569 0.000000902 -0.000000175 48 1 -0.000000469 0.000000928 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000027 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 3.09D-11 DEPred=-8.81D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.59229257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 -0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 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0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.740044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964423 7.976219 6.694766 2 9 0 -1.996084 10.814594 2.800341 3 9 0 2.385675 9.362126 -0.037217 4 8 0 1.081143 8.426678 4.478197 5 7 0 1.112114 11.203153 5.091038 6 7 0 2.121021 10.930789 5.943348 7 7 0 2.693674 12.620087 4.554214 8 7 0 -0.489479 7.380934 6.490351 9 7 0 3.765181 4.212908 11.971175 10 6 0 3.042577 11.805246 5.581967 11 6 0 1.470621 12.207270 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352720 8.342377 4.378587 15 6 0 -1.365411 7.118362 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183918 7.277336 8.050174 18 6 0 -0.864559 7.032009 7.769080 19 6 0 2.980340 4.693054 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115289 6.360962 10.059322 22 6 0 0.815501 5.787404 10.908883 23 6 0 2.015230 5.282803 10.387685 24 6 0 2.268801 5.360804 9.012039 25 6 0 1.328253 5.933720 8.171152 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298768 9.721228 0.664969 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999153 11.859978 6.084397 33 1 0 0.817753 12.603236 3.506340 34 1 0 0.899804 7.981507 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733927 7.069900 8.956929 37 1 0 -1.029180 6.767796 10.479554 38 1 0 0.623820 5.734985 11.975145 39 1 0 3.197287 4.970213 8.609488 40 1 0 1.519197 5.987889 7.105241 41 1 0 1.957973 8.676790 2.422371 42 1 0 0.457839 10.824859 -0.975039 43 1 0 -1.571152 11.482239 0.371396 44 1 0 -0.941236 11.084639 4.838253 45 1 0 -0.252089 10.109414 6.148105 46 1 0 -0.484092 6.498937 3.637845 47 1 0 -2.259490 6.516007 3.635504 48 1 0 -1.365080 7.426621 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915343 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440882 3.880614 5.595564 2.843474 0.000000 6 N 5.929237 5.180979 6.188529 3.081977 1.348521 7 N 7.626371 5.322565 5.638298 4.493408 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683794 13.138453 9.005811 10.160638 10 C 7.209980 5.840114 6.162433 4.059587 2.080916 11 C 6.591076 4.015309 5.244004 3.806202 1.344607 12 C 4.083917 3.010232 5.825085 2.419678 1.444700 13 C 4.031221 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712597 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224664 7.157741 2.930840 4.261702 17 C 1.713113 6.333105 9.520158 4.973995 5.918813 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971783 9.161684 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695408 8.721526 10.825982 6.070221 7.045365 22 C 6.069392 9.946160 11.621582 6.956296 7.953970 23 C 6.759371 10.210737 11.200745 6.758589 7.995038 24 C 6.292598 9.301519 9.895113 5.600522 7.130583 25 C 4.977809 7.982466 8.958205 4.462491 6.107434 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834919 3.615025 2.350759 4.945468 5.144012 30 C 6.921816 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684372 3.676239 32 H 7.996720 6.915252 6.805639 4.783535 3.123007 33 H 6.773492 3.408130 5.051729 4.296221 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243667 10.599966 6.037768 6.842582 37 H 4.419285 8.733945 11.357563 6.574317 7.300249 38 H 6.766167 10.809410 12.671113 7.978633 8.805124 39 H 7.118210 9.740333 9.732066 5.787295 7.454997 40 H 4.921869 7.361144 7.946758 3.611225 5.605507 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363313 2.554622 4.507585 5.765148 5.436251 44 H 4.147553 2.310565 6.148625 3.359228 2.072243 45 H 3.493725 3.840094 6.765681 2.719871 2.043209 46 H 4.204660 4.648918 5.471699 2.621515 5.175838 47 H 3.462402 4.386882 6.570146 3.939622 5.954463 48 H 4.608774 3.468555 4.877588 3.357380 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440202 6.428827 0.000000 9 N 9.174305 11.262331 7.627447 0.000000 10 C 1.320809 1.357195 5.733682 9.949257 0.000000 11 C 2.201495 1.321381 5.661942 11.333824 2.085490 12 C 2.431347 3.599747 3.369475 10.035817 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723480 15 C 5.733889 6.924707 3.169296 10.357388 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026519 8.034776 2.305407 7.756078 7.342360 18 C 5.239034 7.363627 1.377528 6.858529 6.544690 19 C 8.241484 10.387351 6.482332 1.162447 9.101385 20 C 5.627286 7.864356 2.461130 5.389824 6.850476 21 C 6.544130 8.796200 3.730672 4.829842 7.723926 22 C 7.267415 9.518136 4.875011 3.508292 8.339683 23 C 7.187703 9.398160 5.085758 2.591224 8.166556 24 C 6.361088 8.529356 4.248287 3.509031 7.341318 25 C 5.528317 7.723608 2.867694 4.831147 6.642108 26 C 4.020022 4.364045 4.422004 11.336532 4.649148 27 C 4.392774 4.472591 5.178353 11.502846 4.771725 28 C 5.477264 5.047314 6.527624 12.816204 5.617907 29 C 6.168901 5.503011 7.202512 13.906874 6.291070 30 C 5.910148 5.410801 6.683837 13.779426 6.198069 31 C 4.904460 4.860920 5.358900 12.560477 5.426619 32 H 2.100158 2.150233 6.354089 9.653319 1.081882 33 H 3.230263 2.148814 6.155129 12.277555 3.145609 34 H 3.250703 5.033355 1.907762 8.156677 4.390495 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896278 8.924535 3.349373 7.712748 8.196454 37 H 6.916028 9.122424 4.071972 5.633674 8.120435 38 H 8.100652 10.332432 5.833656 3.490685 9.141727 39 H 6.617788 8.672914 4.888207 3.492413 7.477131 40 H 5.113164 7.202304 2.520604 5.645557 6.203442 41 H 4.183823 4.542643 4.921151 10.694480 4.576751 42 H 7.116282 6.228518 8.275873 14.908415 7.115923 43 H 6.706928 6.081069 7.445289 14.692668 6.967128 44 H 3.259191 3.956116 4.080556 10.965838 4.116206 45 H 2.519570 4.185868 2.760089 9.209527 3.748490 46 H 5.634117 6.957472 2.985756 9.629467 6.661375 47 H 6.633650 7.914395 3.468600 10.539655 7.738002 48 H 6.077374 6.932103 4.175958 11.318650 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206677 4.782650 4.811810 3.912256 4.669378 18 C 6.668398 4.379652 4.264190 3.667535 4.343077 19 C 10.372455 8.959370 8.919459 8.913839 9.256540 20 C 7.384574 5.359478 5.276393 4.929843 5.474043 21 C 8.377954 6.405271 6.523196 6.142311 6.763311 22 C 9.257162 7.483811 7.588854 7.339880 7.878808 23 C 9.254685 7.671062 7.620574 7.537463 7.927701 24 C 8.365482 6.824781 6.588371 6.593487 6.867883 25 C 7.388020 5.626405 5.333141 5.231902 5.558178 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634647 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393245 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125359 5.740521 5.871100 4.948550 5.668961 37 H 8.624001 6.561606 6.817065 6.309183 7.040487 38 H 10.097001 8.346861 8.551737 8.271209 8.857159 39 H 8.612323 7.280007 6.928639 7.069270 7.210604 40 H 6.834587 5.136165 4.614367 4.607186 4.787174 41 H 4.015233 3.823539 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347857 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025829 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282113 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959011 12.720561 9.088493 31 C 4.527720 6.852622 6.606899 11.480716 7.760638 32 H 6.766101 7.943252 7.057134 8.899267 7.152624 33 H 5.721522 7.617195 7.213855 11.286184 8.078242 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737689 2.728292 4.581594 2.162592 38 H 6.863058 5.066324 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033439 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916734 10.609859 43 H 6.514817 8.776122 8.661960 13.615659 9.866204 44 H 3.377437 5.133833 5.001943 9.873146 6.122239 45 H 2.553699 3.920523 3.531728 8.119374 4.475504 46 H 2.763882 4.792072 4.182825 8.565716 5.078429 47 H 2.689415 4.480473 4.393011 9.429881 5.578908 48 H 3.434330 5.703754 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030443 9.070782 9.022838 7.913541 6.703401 27 C 8.694177 9.600961 9.353258 8.130383 7.046300 28 C 10.076944 10.983911 10.711870 9.467199 8.407668 29 C 10.839561 11.846176 11.700406 10.510416 9.369544 30 C 10.323216 11.429820 11.446943 10.351620 9.121683 31 C 8.969769 10.100249 10.178811 9.135867 7.874094 32 H 7.935227 8.383762 8.106385 7.335153 6.827063 33 H 9.098248 10.062465 10.118083 9.212551 8.154970 34 H 5.102219 5.996367 5.841028 4.723040 3.529150 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248925 5.272122 5.286902 4.290647 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245271 9.037404 8.658445 7.383502 6.400740 42 H 11.916877 12.912454 12.737793 11.527238 10.408347 43 H 11.054543 12.213349 12.313456 11.264010 10.001441 44 H 7.089066 8.246173 8.555594 7.777346 6.541465 45 H 5.419153 6.518016 6.812559 6.091495 4.901696 46 H 6.433538 7.420459 7.299722 6.144569 4.914767 47 H 6.773999 7.930225 8.086159 7.123696 5.812320 48 H 7.826131 8.928374 8.927832 7.816197 6.534734 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602832 6.421568 7.185119 7.198486 33 H 3.146050 3.667046 4.075627 4.067775 3.593449 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306589 9.594205 10.024420 9.210167 37 H 8.335679 9.140622 10.510385 11.159355 10.518563 38 H 10.050186 10.625921 12.011069 12.843942 12.381480 39 H 8.135184 8.166958 9.449440 10.585150 10.568393 40 H 5.882136 6.108447 7.447383 8.458354 8.302515 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651560 4.732837 5.438467 5.221470 47 H 4.004153 4.723182 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232596 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464854 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021866 4.968818 0.000000 35 H 2.829145 7.117636 4.768027 3.475604 0.000000 36 H 7.850473 8.748180 8.540559 5.215072 5.204980 37 H 9.141739 8.398325 9.278429 5.632265 6.814798 38 H 11.035867 9.143813 10.905555 7.020999 8.938996 39 H 9.430090 7.381594 9.485112 5.010789 8.078682 40 H 7.114307 6.455520 7.563526 2.741029 5.624199 41 H 3.368866 5.263985 4.229902 3.170420 4.520191 42 H 3.389600 7.965426 4.834762 6.929700 6.060201 43 H 2.135722 7.988076 4.097728 6.552744 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024515 46 H 4.246284 7.404449 6.242961 2.640672 3.062152 47 H 4.424729 8.586367 6.822057 3.872559 2.512546 48 H 3.062970 7.870793 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305606 0.000000 38 H 4.708088 2.456807 0.000000 39 H 6.301484 4.958979 4.305259 0.000000 40 H 4.763251 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802588 10.084130 7.318130 5.417747 42 H 11.087428 12.242495 13.915517 11.560476 9.477008 43 H 9.722765 11.166672 13.133766 11.533024 9.224034 44 H 6.024563 7.104023 9.055574 8.290705 6.096706 45 H 4.825729 5.525553 7.338749 6.660930 4.586997 46 H 5.803482 6.868653 8.445215 6.372345 4.036975 47 H 5.371168 6.958310 8.858503 7.543634 5.157175 48 H 6.700471 8.105881 9.917541 8.081712 5.697191 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984920 4.528542 0.000000 45 H 4.562662 7.194097 6.082347 1.772483 0.000000 46 H 3.490574 6.393711 6.056789 4.762208 4.403496 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129568 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696518414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000022 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3387. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000000514 0.000000084 2 9 0.000000284 0.000001002 0.000000596 3 9 -0.000000239 0.000000571 0.000000002 4 8 -0.000000120 0.000000029 -0.000000087 5 7 0.000000565 0.000000048 0.000000335 6 7 0.000000638 -0.000000606 0.000000328 7 7 0.000000659 -0.000000341 0.000000555 8 7 -0.000000236 0.000000008 -0.000000127 9 7 -0.000000380 -0.000001981 -0.000000990 10 6 0.000000748 -0.000000608 0.000000436 11 6 0.000000765 -0.000000011 0.000000575 12 6 0.000000344 0.000000121 0.000000414 13 6 0.000000055 0.000000312 0.000000139 14 6 -0.000000132 0.000000602 0.000000124 15 6 -0.000000440 0.000000713 -0.000000128 16 6 -0.000000053 0.000000329 -0.000000045 17 6 -0.000000034 0.000000067 -0.000000056 18 6 -0.000000122 -0.000000213 -0.000000101 19 6 -0.000000603 -0.000001538 -0.000001095 20 6 -0.000000223 -0.000000540 -0.000000335 21 6 -0.000000108 -0.000000738 -0.000000390 22 6 -0.000000057 -0.000001144 -0.000000579 23 6 -0.000000295 -0.000001292 -0.000000668 24 6 -0.000000455 -0.000001095 -0.000000647 25 6 -0.000000326 -0.000000764 -0.000000510 26 6 0.000000038 0.000000576 0.000000249 27 6 -0.000000087 0.000000462 0.000000061 28 6 -0.000000086 0.000000654 0.000000177 29 6 0.000000006 0.000001008 0.000000365 30 6 0.000000171 0.000001105 0.000000484 31 6 0.000000183 0.000000882 0.000000461 32 1 0.000000791 -0.000000914 0.000000345 33 1 0.000000762 0.000000225 0.000000761 34 1 -0.000000120 -0.000000101 -0.000000143 35 1 -0.000000007 0.000000783 0.000000278 36 1 -0.000000035 0.000000019 -0.000000008 37 1 -0.000000004 -0.000000592 -0.000000221 38 1 -0.000000113 -0.000001235 -0.000000550 39 1 -0.000000572 -0.000001212 -0.000000873 40 1 -0.000000450 -0.000000571 -0.000000575 41 1 -0.000000192 0.000000206 -0.000000104 42 1 0.000000016 0.000001156 0.000000416 43 1 0.000000258 0.000001350 0.000000695 44 1 0.000000517 0.000000387 0.000000542 45 1 0.000000395 0.000000010 0.000000362 46 1 -0.000000590 0.000000512 -0.000000316 47 1 -0.000000581 0.000000904 -0.000000171 48 1 -0.000000470 0.000000940 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000041 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 3.37D-11 DEPred=-7.74D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.63060649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 -0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 -0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00080 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04395 D14 -1.56238 0.00000 0.00000 0.00002 0.00002 -1.56237 D15 2.57519 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53495 0.00000 0.00000 0.00002 0.00002 0.53496 D17 1.53884 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60677 0.00000 0.00000 0.00002 0.00002 -0.60675 D19 -2.64702 0.00000 0.00000 0.00002 0.00002 -2.64700 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D21 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12470 D28 0.01361 0.00000 0.00000 0.00000 0.00000 0.01361 D29 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0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000031 0.000004 NO Predicted change in Energy=-1.766013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964419 7.976217 6.694762 2 9 0 -1.996083 10.814588 2.800342 3 9 0 2.385688 9.362143 -0.037210 4 8 0 1.081147 8.426675 4.478197 5 7 0 1.112105 11.203156 5.091038 6 7 0 2.121026 10.930788 5.943331 7 7 0 2.693642 12.620118 4.554221 8 7 0 -0.489477 7.380925 6.490347 9 7 0 3.765172 4.212896 11.971176 10 6 0 3.042567 11.805262 5.581956 11 6 0 1.470591 12.207292 4.271790 12 6 0 -0.110448 10.433797 5.115699 13 6 0 -0.055376 9.193664 4.183585 14 6 0 -1.352715 8.342368 4.378583 15 6 0 -1.365400 7.118354 3.455839 16 6 0 -1.475686 7.893879 5.808068 17 6 0 -2.183914 7.277337 8.050172 18 6 0 -0.864557 7.032006 7.769078 19 6 0 2.980333 4.693044 11.260706 20 6 0 0.123025 6.437688 8.679481 21 6 0 -0.115266 6.361012 10.059327 22 6 0 0.815523 5.787451 10.908889 23 6 0 2.015225 5.282796 10.387686 24 6 0 2.268774 5.360745 9.012032 25 6 0 1.328229 5.933665 8.171145 26 6 0 0.068232 9.646935 2.734248 27 6 0 1.184640 9.290392 1.977407 28 6 0 1.298777 9.721239 0.664974 29 6 0 0.334492 10.506842 0.054050 30 6 0 -0.784002 10.869555 0.796808 31 6 0 -0.896211 10.438666 2.108271 32 1 0 3.999148 11.859996 6.084374 33 1 0 0.817709 12.603264 3.506369 34 1 0 0.899808 7.981502 5.328986 35 1 0 -2.211588 8.976500 4.141965 36 1 0 -2.733922 7.069903 8.956928 37 1 0 -1.029135 6.767891 10.479563 38 1 0 0.623860 5.735074 11.975157 39 1 0 3.197241 4.970113 8.609477 40 1 0 1.519155 5.987795 7.105228 41 1 0 1.957983 8.676798 2.422374 42 1 0 0.457848 10.824871 -0.975033 43 1 0 -1.571148 11.482241 0.371400 44 1 0 -0.941244 11.084625 4.838260 45 1 0 -0.252086 10.109404 6.148108 46 1 0 -0.484081 6.498930 3.637844 47 1 0 -2.259478 6.515997 3.635495 48 1 0 -1.365065 7.426613 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915336 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440875 3.880607 5.595558 2.843480 0.000000 6 N 5.929240 5.180972 6.188503 3.081971 1.348521 7 N 7.626362 5.322551 5.638304 4.493427 2.190254 8 N 2.553723 5.260802 7.402756 2.758478 4.374081 9 N 9.342940 12.683793 13.138457 9.005813 10.160650 10 C 7.209980 5.840103 6.162414 4.059594 2.080916 11 C 6.591062 4.015297 5.244021 3.806223 1.344607 12 C 4.083906 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712602 3.806519 5.595233 2.956774 5.049507 16 C 1.734743 4.224663 7.157743 2.930840 4.261703 17 C 1.713114 6.333099 9.520159 4.973994 5.918807 18 C 2.540691 6.346386 8.771075 4.069492 5.336439 19 C 8.183346 11.567877 12.239159 7.971785 9.161694 20 C 3.979761 7.629689 9.468515 4.746036 6.046890 21 C 4.695409 8.721507 10.825969 6.070205 7.045331 22 C 6.069393 9.946144 11.621572 6.956283 7.953943 23 C 6.759369 10.210735 11.200749 6.758590 7.995046 24 C 6.292595 9.301533 9.895132 5.600540 7.130627 25 C 4.977807 7.982480 8.958224 4.462513 6.107480 26 C 5.260603 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671293 29 C 7.834917 3.615025 2.350759 4.945468 5.144005 30 C 6.921812 2.342287 3.607605 4.795734 4.706053 31 C 5.601521 1.352775 4.066060 3.684372 3.676232 32 H 7.996724 6.915240 6.805609 4.783538 3.123007 33 H 6.773471 3.408117 5.051770 4.296247 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237398 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447843 7.243662 10.599967 6.037767 6.842574 37 H 4.419287 8.733910 11.357538 6.574287 7.300184 38 H 6.766169 10.809385 12.671094 7.978612 8.805078 39 H 7.118206 9.740357 9.732099 5.787327 7.455068 40 H 4.921864 7.361173 7.946793 3.611271 5.605590 41 H 6.555467 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989788 6.112968 43 H 7.363309 2.554621 4.507585 5.765148 5.436242 44 H 4.147534 2.310566 6.148628 3.359228 2.072242 45 H 3.493718 3.840098 6.765679 2.719870 2.043210 46 H 4.204665 4.648921 5.471707 2.621514 5.175841 47 H 3.462412 4.386883 6.570150 3.939621 5.954464 48 H 4.608780 3.468559 4.877590 3.357376 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428839 0.000000 9 N 9.174323 11.262362 7.627446 0.000000 10 C 1.320809 1.357195 5.733696 9.949288 0.000000 11 C 2.201495 1.321381 5.661950 11.333844 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294091 4.408522 2.965740 10.002560 4.286390 14 C 4.606000 5.890925 2.475702 10.044540 5.723482 15 C 5.733885 6.924715 3.169294 10.357385 6.776256 16 C 4.709294 6.425945 1.304314 8.888201 5.980355 17 C 6.026524 8.034771 2.305407 7.756075 7.342364 18 C 5.239041 7.363633 1.377528 6.858528 6.544700 19 C 8.241501 10.387379 6.482331 1.162447 9.101414 20 C 5.627297 7.864368 2.461130 5.389823 6.850492 21 C 6.544102 8.796168 3.730667 4.829841 7.723899 22 C 7.267394 9.518113 4.875008 3.508291 8.339664 23 C 7.187718 9.398184 5.085758 2.591224 8.166581 24 C 6.361142 8.529425 4.248291 3.509031 7.341388 25 C 5.528374 7.723675 2.867699 4.831146 6.642177 26 C 4.020007 4.364046 4.422004 11.336533 4.649137 27 C 4.392752 4.472598 5.178354 11.502849 4.771712 28 C 5.477240 5.047315 6.527625 12.816207 5.617888 29 C 6.168878 5.503004 7.202513 13.906876 6.291049 30 C 5.910130 5.410789 6.683837 13.779427 6.198049 31 C 4.904446 4.860910 5.358899 12.560478 5.426605 32 H 2.100159 2.150233 6.354105 9.653359 1.081882 33 H 3.230263 2.148814 6.155135 12.277572 3.145609 34 H 3.250705 5.033375 1.907764 8.156678 4.390507 35 H 5.082884 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924527 3.349372 7.712743 8.196456 37 H 6.915968 9.122352 4.071963 5.633675 8.120371 38 H 8.100609 10.332382 5.833651 3.490684 9.141682 39 H 6.617871 8.673021 4.888212 3.492412 7.477238 40 H 5.113260 7.202414 2.520613 5.645557 6.203553 41 H 4.183801 4.542658 4.921153 10.694484 4.576742 42 H 7.116259 6.228510 8.275874 14.908419 7.115900 43 H 6.706912 6.081052 7.445288 14.692668 6.967108 44 H 3.259194 3.956111 4.080549 10.965834 4.116205 45 H 2.519577 4.185867 2.760087 9.209522 3.748493 46 H 5.634112 6.957487 2.985753 9.629462 6.661380 47 H 6.633649 7.914401 3.468600 10.539652 7.738004 48 H 6.077365 6.932108 4.175956 11.318646 6.976899 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379099 1.552353 0.000000 14 C 4.787494 2.541779 1.563911 0.000000 15 C 5.882678 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965541 2.519060 1.503228 2.479231 17 C 7.206666 4.782639 4.811806 3.912257 4.669383 18 C 6.668397 4.379644 4.264188 3.667534 4.343079 19 C 10.372473 8.959368 8.919459 8.913838 9.256537 20 C 7.384578 5.359471 5.276392 4.929842 5.474043 21 C 8.377918 6.405237 6.523178 6.142305 6.763317 22 C 9.257135 7.483782 7.588838 7.339875 7.878813 23 C 9.254699 7.671059 7.620574 7.537462 7.927698 24 C 8.365536 6.824805 6.588387 6.593491 6.867874 25 C 7.388074 5.626431 5.333160 5.231907 5.558168 26 C 3.299404 2.514435 1.523585 2.534723 2.994948 27 C 3.722132 3.582388 2.532631 3.619746 3.661449 28 C 4.383960 4.722564 3.806927 4.766822 4.654221 29 C 4.687384 5.081692 4.350803 5.121835 5.093491 30 C 4.352956 4.392765 3.848346 4.420319 4.634650 31 C 3.662049 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626975 33 H 1.081165 2.856222 3.584170 4.860734 5.903622 34 H 4.393263 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736177 2.167520 1.093514 2.153952 36 H 8.125344 5.740509 5.871097 4.948551 5.668967 37 H 8.623929 6.561546 6.817031 6.309171 7.040497 38 H 10.096951 8.346818 8.551713 8.271202 8.857167 39 H 8.612410 7.280050 6.928667 7.069277 7.210591 40 H 6.834681 5.136221 4.614406 4.607195 4.787156 41 H 4.015255 3.823539 2.724450 3.859963 3.813354 42 H 5.519591 6.129675 5.434664 6.172695 6.057650 43 H 4.999091 5.073584 4.697649 5.095491 5.347860 44 H 2.719966 1.091225 2.188400 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175423 46 H 6.066962 4.219815 2.782663 2.168291 1.092490 47 H 6.834407 4.707280 3.511177 2.170260 1.092926 48 H 5.862722 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735160 6.607235 5.696085 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715933 1.402368 22 C 5.975370 4.403254 3.772267 2.451103 2.423349 23 C 6.322746 5.203359 4.267316 1.428777 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282114 6.756335 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523083 7.898119 11.848203 8.740505 29 C 6.573663 8.983876 8.545985 12.899219 9.539433 30 C 5.869055 8.214322 7.959009 12.720562 9.088492 31 C 4.527718 6.852618 6.606896 11.480716 7.760636 32 H 6.766110 7.943261 7.057149 8.899304 7.152645 33 H 5.721519 7.617177 7.213849 11.286198 8.078242 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603754 2.939187 37 H 4.825983 2.737698 2.728291 4.581594 2.162591 38 H 6.863054 5.066328 4.646345 2.673804 3.406755 39 H 6.183247 5.881576 4.632049 2.674478 3.407269 40 H 3.779530 4.033430 2.685732 4.591233 2.151710 41 H 4.885281 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514815 8.776118 8.661957 13.615659 9.866202 44 H 3.377428 5.133815 5.001930 9.873140 6.122228 45 H 2.553698 3.920511 3.531719 8.119369 4.475495 46 H 2.763881 4.792076 4.182826 8.565712 5.078428 47 H 2.689417 4.480482 4.393015 9.429880 5.578911 48 H 3.434331 5.703758 5.399355 10.233994 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030426 9.070767 9.022838 7.913557 6.703418 27 C 8.694162 9.600948 9.353260 8.130401 7.046320 28 C 10.076930 10.983899 10.711872 9.467216 8.407687 29 C 10.839546 11.846163 11.700408 10.510433 9.369562 30 C 10.323199 11.429806 11.446943 10.351635 9.121699 31 C 8.969751 10.100233 10.178810 9.135882 7.874110 32 H 7.935205 8.383747 8.106418 7.335233 6.827139 33 H 9.098209 10.062436 10.118094 9.212600 8.155018 34 H 5.102204 5.996356 5.841028 4.723056 3.529171 35 H 6.800773 8.069987 8.397525 7.540881 6.166315 36 H 2.928339 4.248928 5.272117 5.286892 4.290637 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245258 9.037394 8.658448 7.383522 6.400761 42 H 11.916862 12.912441 12.737794 11.527255 10.408364 43 H 11.054525 12.213333 12.313455 11.264024 10.001455 44 H 7.089027 8.246140 8.555587 7.777364 6.541485 45 H 5.419114 6.517983 6.812552 6.091515 4.901721 46 H 6.433545 7.420463 7.299718 6.144557 4.914755 47 H 6.774016 7.930238 8.086159 7.123681 5.812304 48 H 7.826135 8.928376 8.927828 7.816189 6.534726 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618993 5.602812 6.421541 7.185091 7.198462 33 H 3.146072 3.667082 4.075663 4.067799 3.593459 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294855 8.306589 9.594205 10.024418 9.210164 37 H 8.335647 9.140594 10.510357 11.159325 10.518530 38 H 10.050163 10.625900 12.011048 12.843920 12.381457 39 H 8.135213 8.166990 9.449471 10.585180 10.568421 40 H 5.882172 6.108485 7.447419 8.458387 8.302547 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321366 3.651567 4.732844 5.438474 5.221476 47 H 4.004154 4.723184 5.635490 5.956700 5.402651 48 H 2.662884 3.187416 3.923985 4.232599 3.845221 31 32 33 34 35 31 C 0.000000 32 H 6.464837 0.000000 33 H 3.094783 4.161744 0.000000 34 H 4.431292 5.021876 4.968839 0.000000 35 H 2.829145 7.117637 4.768023 3.475605 0.000000 36 H 7.850469 8.748189 8.540537 5.215072 5.204980 37 H 9.141706 8.398265 9.278353 5.632238 6.814785 38 H 11.035843 9.143772 10.905502 7.020981 8.938988 39 H 9.430117 7.381714 9.485193 5.010817 8.078690 40 H 7.114339 6.455638 7.563613 2.741075 5.624209 41 H 3.368866 5.263968 4.229942 3.170420 4.520192 42 H 3.389600 7.965395 4.834785 6.929700 6.060201 43 H 2.135722 7.988052 4.097727 6.552745 4.572315 44 H 2.805732 5.153783 2.678453 3.641382 2.557889 45 H 4.104095 4.598003 3.787161 2.554562 3.024521 46 H 4.246289 7.404451 6.242983 2.640669 3.062152 47 H 4.424731 8.586370 6.822065 3.872558 2.512544 48 H 3.062973 7.870786 5.724490 3.738020 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305629 0.000000 38 H 4.708097 2.456808 0.000000 39 H 6.301471 4.958980 4.305259 0.000000 40 H 4.763236 4.299822 4.957986 2.472735 0.000000 41 H 8.203444 8.802561 10.084110 7.318164 5.417788 42 H 11.087427 12.242466 13.915495 11.560506 9.477040 43 H 9.722761 11.166639 13.133742 11.533051 9.224064 44 H 6.024544 7.103958 9.055526 8.290742 6.096752 45 H 4.825717 5.525487 7.338702 6.660969 4.587051 46 H 5.803487 6.868664 8.445224 6.372327 4.036950 47 H 5.371179 6.958337 8.858524 7.543610 5.157142 48 H 6.700477 8.105887 9.917546 8.081701 5.697177 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772484 0.000000 46 H 3.490580 6.393718 6.056795 4.762206 4.403496 47 H 4.891595 6.870751 5.982616 4.904768 4.822387 48 H 3.550468 5.129572 4.542706 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694750479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000033 0.000007 -0.000012 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2815 390. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 0.000000464 0.000000233 2 9 0.000000328 0.000000987 0.000000598 3 9 -0.000000222 0.000000556 -0.000000004 4 8 -0.000000061 0.000000008 -0.000000053 5 7 0.000000574 -0.000000288 0.000000566 6 7 0.000000429 -0.000000325 0.000000284 7 7 0.000001041 -0.000000349 0.000000598 8 7 -0.000000057 -0.000000042 -0.000000174 9 7 -0.000000483 -0.000001936 -0.000001087 10 6 0.000000695 -0.000000612 0.000000338 11 6 0.000000617 -0.000000062 0.000000619 12 6 0.000000462 0.000000226 0.000000340 13 6 0.000000032 0.000000325 0.000000171 14 6 -0.000000095 0.000000513 0.000000059 15 6 -0.000000492 0.000000778 -0.000000132 16 6 -0.000000249 0.000000341 0.000000113 17 6 -0.000000124 0.000000084 -0.000000041 18 6 -0.000000196 -0.000000103 -0.000000268 19 6 -0.000000306 -0.000001668 -0.000000819 20 6 -0.000000201 -0.000000543 -0.000000444 21 6 -0.000000143 -0.000000767 -0.000000275 22 6 -0.000000271 -0.000001090 -0.000000520 23 6 -0.000000298 -0.000001304 -0.000000731 24 6 -0.000000396 -0.000001061 -0.000000738 25 6 -0.000000361 -0.000000673 -0.000000613 26 6 0.000000039 0.000000538 0.000000195 27 6 -0.000000101 0.000000443 0.000000097 28 6 -0.000000124 0.000000703 0.000000101 29 6 0.000000050 0.000000975 0.000000367 30 6 0.000000142 0.000001098 0.000000568 31 6 0.000000125 0.000000899 0.000000419 32 1 0.000000766 -0.000000916 0.000000335 33 1 0.000000723 0.000000295 0.000000663 34 1 -0.000000143 -0.000000098 -0.000000139 35 1 0.000000013 0.000000819 0.000000271 36 1 -0.000000082 0.000000033 -0.000000066 37 1 -0.000000009 -0.000000664 -0.000000221 38 1 -0.000000132 -0.000001282 -0.000000535 39 1 -0.000000517 -0.000001186 -0.000000882 40 1 -0.000000406 -0.000000552 -0.000000539 41 1 -0.000000207 0.000000205 -0.000000081 42 1 0.000000013 0.000001161 0.000000411 43 1 0.000000263 0.000001354 0.000000680 44 1 0.000000507 0.000000396 0.000000609 45 1 0.000000405 -0.000000013 0.000000297 46 1 -0.000000561 0.000000516 -0.000000303 47 1 -0.000000565 0.000000899 -0.000000178 48 1 -0.000000469 0.000000921 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000044 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -4.91D-11 DEPred=-1.77D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.41935247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.174435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976219 6.694766 2 9 0 -1.996084 10.814595 2.800341 3 9 0 2.385674 9.362124 -0.037217 4 8 0 1.081142 8.426679 4.478197 5 7 0 1.112115 11.203152 5.091039 6 7 0 2.121020 10.930788 5.943351 7 7 0 2.693679 12.620082 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765183 4.212911 11.971174 10 6 0 3.042578 11.805242 5.581970 11 6 0 1.470625 12.207266 4.271775 12 6 0 -0.110445 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365412 7.118363 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183918 7.277335 8.050173 18 6 0 -0.864560 7.032009 7.769080 19 6 0 2.980341 4.693057 11.260705 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115292 6.360958 10.059321 22 6 0 0.815499 5.787400 10.908882 23 6 0 2.015231 5.282805 10.387685 24 6 0 2.268804 5.360811 9.012040 25 6 0 1.328256 5.933726 8.171153 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896215 10.438667 2.108269 32 1 0 3.999153 11.859974 6.084402 33 1 0 0.817760 12.603232 3.506337 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069899 8.956929 37 1 0 -1.029184 6.767787 10.479553 38 1 0 0.623817 5.734977 11.975143 39 1 0 3.197293 4.970225 8.609489 40 1 0 1.519202 5.987898 7.105242 41 1 0 1.957972 8.676789 2.422370 42 1 0 0.457838 10.824858 -0.975040 43 1 0 -1.571152 11.482240 0.371396 44 1 0 -0.941235 11.084640 4.838252 45 1 0 -0.252090 10.109415 6.148104 46 1 0 -0.484094 6.498937 3.637845 47 1 0 -2.259491 6.516008 3.635505 48 1 0 -1.365082 7.426622 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440883 3.880615 5.595565 2.843473 0.000000 6 N 5.929236 5.180981 6.188533 3.081978 1.348521 7 N 7.626372 5.322568 5.638298 4.493405 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683793 13.138452 9.005810 10.160635 10 C 7.209980 5.840116 6.162436 4.059586 2.080916 11 C 6.591078 4.015311 5.244002 3.806199 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261701 17 C 1.713113 6.333106 9.520158 4.973995 5.918814 18 C 2.540691 6.346390 8.771074 4.069493 5.336439 19 C 8.183348 11.567878 12.239153 7.971782 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695407 8.721528 10.825983 6.070222 7.045367 22 C 6.069392 9.946161 11.621583 6.956297 7.953971 23 C 6.759371 10.210737 11.200744 6.758588 7.995036 24 C 6.292598 9.301518 9.895111 5.600519 7.130577 25 C 4.977810 7.982464 8.958202 4.462488 6.107428 26 C 5.260606 2.372589 3.623905 2.357199 3.010978 27 C 6.418348 3.621794 2.346561 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144014 30 C 6.921817 2.342287 3.607605 4.795735 4.706062 31 C 5.601526 1.352775 4.066060 3.684372 3.676240 32 H 7.996718 6.915254 6.805644 4.783534 3.123007 33 H 6.773496 3.408133 5.051724 4.296217 2.134982 34 H 4.098490 4.775625 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243668 10.599966 6.037768 6.842582 37 H 4.419284 8.733948 11.357566 6.574320 7.300255 38 H 6.766167 10.809412 12.671114 7.978634 8.805127 39 H 7.118210 9.740330 9.732062 5.787291 7.454988 40 H 4.921870 7.361141 7.946754 3.611220 5.605498 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363314 2.554622 4.507585 5.765148 5.436253 44 H 4.147556 2.310565 6.148625 3.359227 2.072243 45 H 3.493726 3.840093 6.765681 2.719872 2.043209 46 H 4.204660 4.648917 5.471698 2.621515 5.175837 47 H 3.462401 4.386882 6.570146 3.939622 5.954463 48 H 4.608774 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440199 6.428824 0.000000 9 N 9.174300 11.262324 7.627447 0.000000 10 C 1.320809 1.357195 5.733679 9.949250 0.000000 11 C 2.201494 1.321381 5.661940 11.333819 2.085490 12 C 2.431346 3.599747 3.369475 10.035816 3.469843 13 C 3.294098 4.408514 2.965740 10.002559 4.286391 14 C 4.605999 5.890921 2.475703 10.044541 5.723479 15 C 5.733889 6.924706 3.169296 10.357389 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980347 17 C 6.026517 8.034776 2.305407 7.756078 7.342359 18 C 5.239031 7.363626 1.377528 6.858529 6.544687 19 C 8.241479 10.387345 6.482331 1.162447 9.101378 20 C 5.627283 7.864353 2.461130 5.389824 6.850473 21 C 6.544131 8.796201 3.730672 4.829841 7.723927 22 C 7.267415 9.518135 4.875012 3.508292 8.339682 23 C 7.187699 9.398155 5.085758 2.591224 8.166550 24 C 6.361080 8.529346 4.248287 3.509031 7.341308 25 C 5.528309 7.723599 2.867694 4.831147 6.642099 26 C 4.020024 4.364045 4.422004 11.336531 4.649150 27 C 4.392777 4.472590 5.178353 11.502845 4.771727 28 C 5.477268 5.047314 6.527624 12.816203 5.617910 29 C 6.168904 5.503013 7.202512 13.906873 6.291073 30 C 5.910151 5.410803 6.683837 13.779425 6.198072 31 C 4.904462 4.860921 5.358900 12.560477 5.426622 32 H 2.100158 2.150233 6.354086 9.653310 1.081882 33 H 3.230263 2.148814 6.155128 12.277551 3.145609 34 H 3.250702 5.033352 1.907762 8.156676 4.390493 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896277 8.924536 3.349373 7.712749 8.196453 37 H 6.916032 9.122429 4.071973 5.633673 8.120439 38 H 8.100653 10.332434 5.833657 3.490685 9.141728 39 H 6.617777 8.672900 4.888206 3.492413 7.477117 40 H 5.113153 7.202291 2.520603 5.645557 6.203428 41 H 4.183826 4.542641 4.921150 10.694479 4.576753 42 H 7.116286 6.228520 8.275873 14.908414 7.115927 43 H 6.706931 6.081072 7.445289 14.692667 6.967132 44 H 3.259190 3.956117 4.080557 10.965838 4.116206 45 H 2.519569 4.185868 2.760089 9.209527 3.748490 46 H 5.634117 6.957470 2.985756 9.629468 6.661374 47 H 6.633650 7.914394 3.468600 10.539655 7.738001 48 H 6.077376 6.932103 4.175958 11.318651 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206678 4.782651 4.811810 3.912256 4.669378 18 C 6.668397 4.379652 4.264191 3.667535 4.343077 19 C 10.372451 8.959369 8.919459 8.913839 9.256541 20 C 7.384572 5.359478 5.276393 4.929843 5.474043 21 C 8.377956 6.405274 6.523198 6.142312 6.763311 22 C 9.257163 7.483813 7.588855 7.339880 7.878808 23 C 9.254681 7.671061 7.620574 7.537463 7.927701 24 C 8.365474 6.824778 6.588369 6.593487 6.867884 25 C 7.388012 5.626401 5.333139 5.231902 5.558179 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722114 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856224 3.584154 4.860729 5.903607 34 H 4.393242 2.660800 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125360 5.740522 5.871101 4.948550 5.668961 37 H 8.624007 6.561611 6.817068 6.309184 7.040486 38 H 10.097004 8.346865 8.551739 8.271209 8.857158 39 H 8.612312 7.280002 6.928635 7.069269 7.210606 40 H 6.834576 5.136159 4.614363 4.607185 4.787176 41 H 4.015230 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999103 5.073584 4.697649 5.095491 5.347856 44 H 2.719974 1.091225 2.188402 2.810803 4.221651 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066944 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513785 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852622 6.606899 11.480715 7.760638 32 H 6.766099 7.943249 7.057130 8.899258 7.152619 33 H 5.721522 7.617198 7.213855 11.286180 8.078241 34 H 2.424905 4.172534 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377439 5.133836 5.001945 9.873145 6.122240 45 H 2.553699 3.920523 3.531729 8.119374 4.475504 46 H 2.763882 4.792072 4.182825 8.565717 5.078430 47 H 2.689415 4.480472 4.393010 9.429882 5.578908 48 H 3.434330 5.703753 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022837 7.913539 6.703399 27 C 8.694178 9.600962 9.353258 8.130380 7.046298 28 C 10.076946 10.983912 10.711869 9.467196 8.407666 29 C 10.839562 11.846177 11.700406 10.510414 9.369542 30 C 10.323218 11.429821 11.446942 10.351618 9.121681 31 C 8.969771 10.100250 10.178810 9.135865 7.874093 32 H 7.935226 8.383759 8.106377 7.335141 6.827052 33 H 9.098251 10.062467 10.118080 9.212544 8.154963 34 H 5.102220 5.996368 5.841027 4.723038 3.529148 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272123 5.286903 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658444 7.383500 6.400737 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054544 12.213350 12.313456 11.264008 10.001439 44 H 7.089070 8.246176 8.555594 7.777344 6.541462 45 H 5.419157 6.518018 6.812559 6.091492 4.901693 46 H 6.433538 7.420459 7.299723 6.144571 4.914769 47 H 6.773998 7.930224 8.086160 7.123698 5.812322 48 H 7.826131 8.928374 8.927832 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602835 6.421572 7.185123 7.198490 33 H 3.146048 3.667042 4.075623 4.067772 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306589 9.594205 10.024420 9.210167 37 H 8.335682 9.140625 10.510388 11.159358 10.518566 38 H 10.050188 10.625923 12.011070 12.843944 12.381482 39 H 8.135180 8.166954 9.449436 10.585146 10.568390 40 H 5.882132 6.108443 7.447379 8.458351 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135109 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464857 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021864 4.968815 0.000000 35 H 2.829145 7.117636 4.768028 3.475603 0.000000 36 H 7.850473 8.748177 8.540562 5.215072 5.204980 37 H 9.141742 8.398328 9.278436 5.632267 6.814799 38 H 11.035869 9.143813 10.905559 7.021000 8.938997 39 H 9.430087 7.381578 9.485101 5.010786 8.078681 40 H 7.114304 6.455505 7.563516 2.741024 5.624198 41 H 3.368866 5.263987 4.229897 3.170420 4.520191 42 H 3.389600 7.965431 4.834759 6.929700 6.060202 43 H 2.135722 7.988080 4.097729 6.552744 4.572316 44 H 2.805730 5.153782 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404448 6.242958 2.640672 3.062152 47 H 4.424729 8.586367 6.822056 3.872559 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305603 0.000000 38 H 4.708087 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084131 7.318126 5.417743 42 H 11.087429 12.242498 13.915519 11.560473 9.477005 43 H 9.722765 11.166675 13.133768 11.533021 9.224031 44 H 6.024565 7.104029 9.055578 8.290700 6.096701 45 H 4.825730 5.525559 7.338753 6.660926 4.586991 46 H 5.803482 6.868652 8.445214 6.372348 4.036978 47 H 5.371167 6.958308 8.858501 7.543637 5.157179 48 H 6.700470 8.105881 9.917541 8.081714 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056788 4.762208 4.403496 47 H 4.891591 6.870748 5.982614 4.904773 4.822384 48 H 3.550469 5.129568 4.542700 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697214367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000035 -0.000008 0.000014 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3048 2475. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 0.000000529 0.000000062 2 9 0.000000272 0.000001010 0.000000593 3 9 -0.000000240 0.000000572 -0.000000002 4 8 -0.000000146 0.000000039 -0.000000092 5 7 0.000000618 0.000000099 0.000000346 6 7 0.000000647 -0.000000603 0.000000271 7 7 0.000000622 -0.000000283 0.000000494 8 7 -0.000000319 0.000000025 -0.000000092 9 7 -0.000000430 -0.000001947 -0.000001034 10 6 0.000000728 -0.000000697 0.000000539 11 6 0.000000743 -0.000000052 0.000000565 12 6 0.000000347 0.000000112 0.000000438 13 6 0.000000078 0.000000328 0.000000126 14 6 -0.000000151 0.000000623 0.000000111 15 6 -0.000000419 0.000000699 -0.000000133 16 6 0.000000075 0.000000300 -0.000000036 17 6 -0.000000007 0.000000056 -0.000000027 18 6 -0.000000093 -0.000000210 -0.000000172 19 6 -0.000000427 -0.000001657 -0.000000939 20 6 -0.000000235 -0.000000544 -0.000000295 21 6 -0.000000098 -0.000000736 -0.000000432 22 6 -0.000000112 -0.000001119 -0.000000567 23 6 -0.000000396 -0.000001226 -0.000000735 24 6 -0.000000455 -0.000001081 -0.000000734 25 6 -0.000000342 -0.000000767 -0.000000497 26 6 0.000000045 0.000000575 0.000000257 27 6 -0.000000109 0.000000473 0.000000071 28 6 -0.000000072 0.000000633 0.000000204 29 6 -0.000000005 0.000001020 0.000000353 30 6 0.000000162 0.000001112 0.000000475 31 6 0.000000216 0.000000862 0.000000480 32 1 0.000000804 -0.000000899 0.000000343 33 1 0.000000773 0.000000217 0.000000763 34 1 -0.000000110 -0.000000103 -0.000000150 35 1 -0.000000019 0.000000774 0.000000282 36 1 -0.000000027 0.000000015 -0.000000000 37 1 -0.000000007 -0.000000597 -0.000000223 38 1 -0.000000105 -0.000001253 -0.000000534 39 1 -0.000000548 -0.000001212 -0.000000860 40 1 -0.000000450 -0.000000559 -0.000000569 41 1 -0.000000187 0.000000206 -0.000000111 42 1 0.000000018 0.000001155 0.000000414 43 1 0.000000257 0.000001351 0.000000695 44 1 0.000000513 0.000000387 0.000000529 45 1 0.000000389 0.000000019 0.000000364 46 1 -0.000000600 0.000000513 -0.000000319 47 1 -0.000000590 0.000000902 -0.000000168 48 1 -0.000000472 0.000000943 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.27D-11 DEPred=-2.17D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.50779746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.152816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814590 2.800342 3 9 0 2.385684 9.362137 -0.037212 4 8 0 1.081146 8.426677 4.478197 5 7 0 1.112108 11.203156 5.091038 6 7 0 2.121025 10.930789 5.943335 7 7 0 2.693651 12.620110 4.554218 8 7 0 -0.489477 7.380928 6.490348 9 7 0 3.765173 4.212897 11.971176 10 6 0 3.042570 11.805259 5.581958 11 6 0 1.470599 12.207286 4.271785 12 6 0 -0.110447 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342371 4.378584 15 6 0 -1.365402 7.118356 3.455841 16 6 0 -1.475686 7.893882 5.808070 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980334 4.693045 11.260706 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115273 6.360996 10.059326 22 6 0 0.815515 5.787436 10.908888 23 6 0 2.015226 5.282797 10.387686 24 6 0 2.268783 5.360763 9.012035 25 6 0 1.328237 5.933682 8.171148 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721235 0.664972 29 6 0 0.334490 10.506839 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999150 11.859992 6.084379 33 1 0 0.817721 12.603257 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976503 4.141967 36 1 0 -2.733923 7.069903 8.956929 37 1 0 -1.029149 6.767861 10.479560 38 1 0 0.623847 5.735045 11.975153 39 1 0 3.197255 4.970144 8.609481 40 1 0 1.519168 5.987824 7.105232 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941241 11.084630 4.838258 45 1 0 -0.252086 10.109407 6.148107 46 1 0 -0.484084 6.498932 3.637845 47 1 0 -2.259481 6.516000 3.635498 48 1 0 -1.365069 7.426615 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440877 3.880609 5.595560 2.843479 0.000000 6 N 5.929240 5.180974 6.188510 3.081973 1.348521 7 N 7.626365 5.322555 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138457 9.005813 10.160648 10 C 7.209980 5.840106 6.162420 4.059592 2.080916 11 C 6.591066 4.015300 5.244017 3.806217 1.344607 12 C 4.083909 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712601 3.806518 5.595232 2.956774 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973994 5.918809 18 C 2.540691 6.346387 8.771075 4.069493 5.336440 19 C 8.183347 11.567878 12.239158 7.971785 9.161693 20 C 3.979761 7.629690 9.468515 4.746036 6.046891 21 C 4.695408 8.721513 10.825974 6.070210 7.045343 22 C 6.069393 9.946149 11.621576 6.956288 7.953953 23 C 6.759369 10.210736 11.200748 6.758591 7.995046 24 C 6.292596 9.301529 9.895127 5.600535 7.130615 25 C 4.977808 7.982476 8.958218 4.462506 6.107467 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418347 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996723 6.915243 6.805618 4.783537 3.123007 33 H 6.773477 3.408120 5.051759 4.296240 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599966 6.037767 6.842577 37 H 4.419286 8.733921 11.357546 6.574297 7.300205 38 H 6.766169 10.809393 12.671100 7.978619 8.805094 39 H 7.118207 9.740350 9.732089 5.787318 7.455047 40 H 4.921866 7.361164 7.946782 3.611257 5.605565 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148627 3.359227 2.072243 45 H 3.493721 3.840097 6.765680 2.719870 2.043210 46 H 4.204664 4.648920 5.471705 2.621514 5.175840 47 H 3.462409 4.386883 6.570149 3.939621 5.954464 48 H 4.608778 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174321 11.262356 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949282 0.000000 11 C 2.201495 1.321381 5.661948 11.333841 2.085491 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294092 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980354 17 C 6.026523 8.034773 2.305407 7.756076 7.342363 18 C 5.239040 7.363632 1.377528 6.858528 6.544698 19 C 8.241498 10.387374 6.482331 1.162447 9.101408 20 C 5.627295 7.864366 2.461130 5.389823 6.850489 21 C 6.544113 8.796180 3.730669 4.829841 7.723910 22 C 7.267403 9.518123 4.875009 3.508292 8.339673 23 C 7.187716 9.398180 5.085758 2.591224 8.166576 24 C 6.361127 8.529406 4.248290 3.509031 7.341369 25 C 5.528358 7.723656 2.867698 4.831146 6.642157 26 C 4.020011 4.364045 4.422004 11.336534 4.649140 27 C 4.392758 4.472596 5.178354 11.502849 4.771716 28 C 5.477247 5.047315 6.527625 12.816207 5.617894 29 C 6.168884 5.503006 7.202513 13.906876 6.291055 30 C 5.910135 5.410792 6.683837 13.779428 6.198055 31 C 4.904450 4.860913 5.358900 12.560479 5.426609 32 H 2.100159 2.150233 6.354101 9.653351 1.081882 33 H 3.230263 2.148814 6.155133 12.277569 3.145609 34 H 3.250705 5.033370 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896283 8.924530 3.349372 7.712744 8.196457 37 H 6.915989 9.122376 4.071966 5.633674 8.120393 38 H 8.100625 10.332401 5.833653 3.490685 9.141699 39 H 6.617847 8.672991 4.888210 3.492413 7.477207 40 H 5.113231 7.202382 2.520610 5.645557 6.203520 41 H 4.183807 4.542654 4.921153 10.694483 4.576745 42 H 7.116265 6.228512 8.275873 14.908418 7.115907 43 H 6.706916 6.081056 7.445289 14.692669 6.967114 44 H 3.259193 3.956112 4.080551 10.965836 4.116205 45 H 2.519575 4.185867 2.760088 9.209524 3.748492 46 H 5.634114 6.957483 2.985753 9.629463 6.661379 47 H 6.633649 7.914400 3.468600 10.539652 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206669 4.782642 4.811807 3.912257 4.669381 18 C 6.668398 4.379646 4.264189 3.667534 4.343078 19 C 10.372470 8.959370 8.919460 8.913838 9.256537 20 C 7.384578 5.359474 5.276392 4.929842 5.474043 21 C 8.377931 6.405248 6.523184 6.142307 6.763315 22 C 9.257146 7.483792 7.588844 7.339877 7.878811 23 C 9.254697 7.671060 7.620575 7.537462 7.927699 24 C 8.365521 6.824798 6.588383 6.593490 6.867877 25 C 7.388058 5.626423 5.333154 5.231905 5.558171 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350803 5.121835 5.093490 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211671 6.627660 7.626975 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125349 5.740513 5.871098 4.948550 5.668965 37 H 8.623953 6.561565 6.817042 6.309175 7.040493 38 H 10.096969 8.346832 8.551721 8.271204 8.857164 39 H 8.612385 7.280038 6.928659 7.069275 7.210594 40 H 6.834653 5.136203 4.614394 4.607192 4.787161 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214323 7.959010 12.720562 9.088492 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943259 7.057146 8.899297 7.152641 33 H 5.721520 7.617182 7.213851 11.286196 8.078243 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406755 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377431 5.133820 5.001934 9.873143 6.122231 45 H 2.553698 3.920515 3.531722 8.119371 4.475498 46 H 2.763881 4.792075 4.182825 8.565713 5.078428 47 H 2.689416 4.480479 4.393013 9.429879 5.578910 48 H 3.434331 5.703757 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070772 9.022838 7.913552 6.703413 27 C 8.694167 9.600953 9.353260 8.130396 7.046314 28 C 10.076935 10.983903 10.711872 9.467211 8.407681 29 C 10.839551 11.846167 11.700408 10.510428 9.369557 30 C 10.323205 11.429811 11.446943 10.351631 9.121694 31 C 8.969757 10.100239 10.178811 9.135877 7.874106 32 H 7.935215 8.383755 8.106411 7.335211 6.827118 33 H 9.098222 10.062446 10.118092 9.212586 8.155004 34 H 5.102209 5.996360 5.841029 4.723052 3.529165 35 H 6.800776 8.069989 8.397526 7.540880 6.166314 36 H 2.928337 4.248927 5.272119 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245262 9.037398 8.658448 7.383516 6.400755 42 H 11.916867 12.912446 12.737794 11.527250 10.408359 43 H 11.054530 12.213339 12.313456 11.264020 10.001451 44 H 7.089040 8.246151 8.555590 7.777359 6.541479 45 H 5.419127 6.517994 6.812555 6.091509 4.901714 46 H 6.433542 7.420461 7.299719 6.144560 4.914758 47 H 6.774010 7.930233 8.086158 7.123685 5.812309 48 H 7.826133 8.928375 8.927829 7.816191 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602818 6.421549 7.185099 7.198469 33 H 3.146066 3.667072 4.075653 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335657 9.140603 10.510366 11.159335 10.518541 38 H 10.050171 10.625907 12.011055 12.843928 12.381465 39 H 8.135204 8.166980 9.449462 10.585171 10.568413 40 H 5.882161 6.108473 7.447408 8.458377 8.302537 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723183 5.635489 5.956699 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968833 0.000000 35 H 2.829145 7.117637 4.768024 3.475604 0.000000 36 H 7.850470 8.748187 8.540543 5.215072 5.204980 37 H 9.141717 8.398286 9.278377 5.632247 6.814789 38 H 11.035851 9.143789 10.905520 7.020987 8.938991 39 H 9.430109 7.381679 9.485169 5.010808 8.078688 40 H 7.114329 6.455603 7.563587 2.741061 5.624206 41 H 3.368866 5.263973 4.229931 3.170420 4.520192 42 H 3.389600 7.965404 4.834779 6.929700 6.060201 43 H 2.135722 7.988059 4.097727 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557890 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242977 2.640669 3.062152 47 H 4.424730 8.586369 6.822063 3.872558 2.512545 48 H 3.062973 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802570 10.084117 7.318154 5.417775 42 H 11.087428 12.242475 13.915503 11.560497 9.477030 43 H 9.722762 11.166650 13.133750 11.533043 9.224054 44 H 6.024549 7.103978 9.055542 8.290731 6.096738 45 H 4.825721 5.525509 7.338717 6.660957 4.587034 46 H 5.803486 6.868660 8.445220 6.372332 4.036957 47 H 5.371176 6.958328 8.858517 7.543617 5.157152 48 H 6.700475 8.105885 9.917544 8.081704 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490578 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550468 5.129571 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694812690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000024 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2991 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 569. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000000458 0.000000216 2 9 0.000000313 0.000000992 0.000000604 3 9 -0.000000228 0.000000560 0.000000000 4 8 -0.000000053 -0.000000007 -0.000000063 5 7 0.000000456 -0.000000297 0.000000509 6 7 0.000000508 -0.000000365 0.000000327 7 7 0.000001018 -0.000000413 0.000000674 8 7 -0.000000083 -0.000000021 -0.000000224 9 7 -0.000000472 -0.000001936 -0.000001078 10 6 0.000000731 -0.000000514 0.000000267 11 6 0.000000723 -0.000000008 0.000000630 12 6 0.000000417 0.000000190 0.000000352 13 6 0.000000020 0.000000316 0.000000175 14 6 -0.000000104 0.000000538 0.000000091 15 6 -0.000000484 0.000000768 -0.000000125 16 6 -0.000000204 0.000000343 0.000000053 17 6 -0.000000148 0.000000082 -0.000000037 18 6 -0.000000200 -0.000000128 -0.000000176 19 6 -0.000000345 -0.000001657 -0.000000854 20 6 -0.000000189 -0.000000557 -0.000000404 21 6 -0.000000155 -0.000000755 -0.000000330 22 6 -0.000000253 -0.000001099 -0.000000517 23 6 -0.000000289 -0.000001307 -0.000000711 24 6 -0.000000390 -0.000001067 -0.000000744 25 6 -0.000000382 -0.000000668 -0.000000597 26 6 0.000000030 0.000000552 0.000000210 27 6 -0.000000080 0.000000442 0.000000073 28 6 -0.000000129 0.000000704 0.000000108 29 6 0.000000044 0.000000978 0.000000376 30 6 0.000000165 0.000001094 0.000000538 31 6 0.000000126 0.000000903 0.000000420 32 1 0.000000733 -0.000000925 0.000000321 33 1 0.000000704 0.000000285 0.000000661 34 1 -0.000000138 -0.000000095 -0.000000136 35 1 0.000000012 0.000000815 0.000000271 36 1 -0.000000062 0.000000034 -0.000000067 37 1 0.000000004 -0.000000653 -0.000000219 38 1 -0.000000123 -0.000001274 -0.000000529 39 1 -0.000000519 -0.000001196 -0.000000877 40 1 -0.000000411 -0.000000558 -0.000000547 41 1 -0.000000200 0.000000203 -0.000000083 42 1 0.000000013 0.000001158 0.000000418 43 1 0.000000262 0.000001353 0.000000686 44 1 0.000000509 0.000000401 0.000000589 45 1 0.000000402 -0.000000011 0.000000319 46 1 -0.000000565 0.000000514 -0.000000305 47 1 -0.000000566 0.000000903 -0.000000177 48 1 -0.000000469 0.000000926 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 9.55D-12 DEPred=-1.15D-11 R=-8.28D-01 Trust test=-8.28D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.21717455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 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0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.028855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976218 6.694765 2 9 0 -1.996084 10.814595 2.800342 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081142 8.426678 4.478197 5 7 0 1.112115 11.203152 5.091038 6 7 0 2.121021 10.930788 5.943349 7 7 0 2.693677 12.620084 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212911 11.971175 10 6 0 3.042578 11.805243 5.581969 11 6 0 1.470624 12.207268 4.271775 12 6 0 -0.110445 10.433804 5.115695 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365412 7.118363 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183918 7.277335 8.050173 18 6 0 -0.864560 7.032009 7.769080 19 6 0 2.980341 4.693056 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360960 10.059321 22 6 0 0.815500 5.787402 10.908882 23 6 0 2.015231 5.282804 10.387685 24 6 0 2.268803 5.360809 9.012040 25 6 0 1.328255 5.933724 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506833 0.054045 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896215 10.438667 2.108269 32 1 0 3.999154 11.859975 6.084399 33 1 0 0.817757 12.603234 3.506339 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069898 8.956928 37 1 0 -1.029183 6.767790 10.479553 38 1 0 0.623818 5.734980 11.975144 39 1 0 3.197291 4.970221 8.609489 40 1 0 1.519200 5.987895 7.105241 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457838 10.824858 -0.975039 43 1 0 -1.571152 11.482240 0.371396 44 1 0 -0.941235 11.084639 4.838253 45 1 0 -0.252089 10.109415 6.148105 46 1 0 -0.484093 6.498937 3.637845 47 1 0 -2.259491 6.516008 3.635504 48 1 0 -1.365082 7.426622 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880615 5.595564 2.843474 0.000000 6 N 5.929238 5.180980 6.188531 3.081977 1.348521 7 N 7.626373 5.322567 5.638298 4.493406 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683793 13.138452 9.005810 10.160635 10 C 7.209981 5.840115 6.162435 4.059587 2.080916 11 C 6.591078 4.015310 5.244003 3.806200 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918814 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971782 9.161681 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695408 8.721527 10.825983 6.070222 7.045366 22 C 6.069392 9.946161 11.621583 6.956297 7.953970 23 C 6.759371 10.210737 11.200744 6.758589 7.995036 24 C 6.292598 9.301518 9.895112 5.600520 7.130579 25 C 4.977810 7.982465 8.958203 4.462489 6.107429 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706062 31 C 5.601526 1.352775 4.066060 3.684372 3.676240 32 H 7.996720 6.915253 6.805641 4.783534 3.123007 33 H 6.773495 3.408131 5.051726 4.296219 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447841 7.243668 10.599966 6.037768 6.842583 37 H 4.419284 8.733947 11.357565 6.574319 7.300253 38 H 6.766167 10.809411 12.671114 7.978634 8.805126 39 H 7.118210 9.740331 9.732064 5.787292 7.454990 40 H 4.921870 7.361142 7.946755 3.611222 5.605501 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363314 2.554622 4.507585 5.765148 5.436252 44 H 4.147555 2.310565 6.148625 3.359227 2.072243 45 H 3.493726 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462401 4.386882 6.570146 3.939622 5.954463 48 H 4.608774 3.468555 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174301 11.262326 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949252 0.000000 11 C 2.201494 1.321381 5.661940 11.333820 2.085490 12 C 2.431346 3.599747 3.369474 10.035816 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924706 3.169296 10.357389 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980348 17 C 6.026519 8.034777 2.305407 7.756078 7.342360 18 C 5.239032 7.363626 1.377528 6.858529 6.544688 19 C 8.241480 10.387346 6.482331 1.162447 9.101380 20 C 5.627284 7.864354 2.461130 5.389824 6.850474 21 C 6.544130 8.796200 3.730672 4.829841 7.723927 22 C 7.267415 9.518135 4.875012 3.508292 8.339682 23 C 7.187700 9.398157 5.085758 2.591224 8.166551 24 C 6.361082 8.529349 4.248287 3.509031 7.341311 25 C 5.528312 7.723602 2.867694 4.831147 6.642102 26 C 4.020023 4.364045 4.422004 11.336531 4.649149 27 C 4.392775 4.472591 5.178353 11.502845 4.771726 28 C 5.477266 5.047314 6.527624 12.816203 5.617908 29 C 6.168902 5.503012 7.202512 13.906873 6.291072 30 C 5.910150 5.410802 6.683837 13.779425 6.198070 31 C 4.904461 4.860921 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354087 9.653313 1.081882 33 H 3.230262 2.148814 6.155128 12.277552 3.145609 34 H 3.250703 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896278 8.924536 3.349373 7.712748 8.196454 37 H 6.916031 9.122427 4.071973 5.633674 8.120437 38 H 8.100653 10.332433 5.833657 3.490685 9.141727 39 H 6.617780 8.672905 4.888206 3.492413 7.477121 40 H 5.113156 7.202296 2.520604 5.645557 6.203433 41 H 4.183825 4.542641 4.921151 10.694479 4.576752 42 H 7.116284 6.228519 8.275873 14.908415 7.115925 43 H 6.706930 6.081071 7.445289 14.692667 6.967130 44 H 3.259191 3.956116 4.080556 10.965837 4.116206 45 H 2.519570 4.185868 2.760089 9.209526 3.748490 46 H 5.634117 6.957471 2.985756 9.629468 6.661375 47 H 6.633650 7.914395 3.468601 10.539656 7.738002 48 H 6.077375 6.932103 4.175958 11.318651 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206678 4.782651 4.811810 3.912256 4.669378 18 C 6.668398 4.379652 4.264190 3.667535 4.343077 19 C 10.372452 8.959369 8.919459 8.913839 9.256541 20 C 7.384573 5.359478 5.276393 4.929843 5.474044 21 C 8.377955 6.405273 6.523197 6.142311 6.763311 22 C 9.257162 7.483812 7.588854 7.339880 7.878808 23 C 9.254682 7.671061 7.620574 7.537463 7.927702 24 C 8.365476 6.824779 6.588370 6.593487 6.867884 25 C 7.388015 5.626402 5.333140 5.231902 5.558179 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350804 5.121834 5.093487 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393243 2.660800 1.921889 2.471306 3.063476 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125360 5.740522 5.871101 4.948550 5.668961 37 H 8.624005 6.561609 6.817067 6.309183 7.040487 38 H 10.097003 8.346863 8.551738 8.271209 8.857159 39 H 8.612316 7.280004 6.928636 7.069270 7.210606 40 H 6.834580 5.136161 4.614365 4.607186 4.787176 41 H 4.015232 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852622 6.606899 11.480715 7.760638 32 H 6.766100 7.943251 7.057132 8.899261 7.152621 33 H 5.721522 7.617197 7.213855 11.286181 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126422 6.265724 9.748412 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377438 5.133835 5.001944 9.873145 6.122239 45 H 2.553699 3.920524 3.531729 8.119374 4.475504 46 H 2.763882 4.792072 4.182825 8.565717 5.078430 47 H 2.689415 4.480472 4.393011 9.429882 5.578909 48 H 3.434330 5.703753 5.399355 10.233999 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022837 7.913539 6.703399 27 C 8.694177 9.600961 9.353258 8.130381 7.046299 28 C 10.076945 10.983911 10.711870 9.467197 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446942 10.351618 9.121681 31 C 8.969770 10.100249 10.178810 9.135866 7.874093 32 H 7.935227 8.383760 8.106380 7.335145 6.827056 33 H 9.098250 10.062466 10.118081 9.212546 8.154965 34 H 5.102219 5.996368 5.841027 4.723039 3.529149 35 H 6.800780 8.069993 8.397526 7.540876 6.166310 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658444 7.383501 6.400738 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054543 12.213349 12.313456 11.264009 10.001439 44 H 7.089068 8.246174 8.555594 7.777344 6.541463 45 H 5.419155 6.518017 6.812558 6.091493 4.901694 46 H 6.433538 7.420459 7.299723 6.144571 4.914769 47 H 6.773999 7.930225 8.086160 7.123698 5.812322 48 H 7.826131 8.928375 8.927832 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185121 7.198488 33 H 3.146049 3.667044 4.075625 4.067773 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024420 9.210167 37 H 8.335680 9.140624 10.510387 11.159357 10.518564 38 H 10.050187 10.625922 12.011070 12.843943 12.381481 39 H 8.135181 8.166956 9.449437 10.585148 10.568391 40 H 5.882134 6.108444 7.447381 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117636 4.768028 3.475603 0.000000 36 H 7.850473 8.748179 8.540562 5.215073 5.204980 37 H 9.141741 8.398327 9.278433 5.632266 6.814799 38 H 11.035869 9.143813 10.905557 7.021000 8.938997 39 H 9.430088 7.381583 9.485104 5.010787 8.078681 40 H 7.114305 6.455510 7.563520 2.741025 5.624198 41 H 3.368866 5.263986 4.229899 3.170420 4.520191 42 H 3.389600 7.965429 4.834760 6.929700 6.060202 43 H 2.135722 7.988078 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242960 2.640672 3.062152 47 H 4.424729 8.586367 6.822057 3.872559 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084130 7.318128 5.417744 42 H 11.087429 12.242497 13.915518 11.560474 9.477006 43 H 9.722765 11.166674 13.133767 11.533022 9.224032 44 H 6.024565 7.104027 9.055576 8.290701 6.096703 45 H 4.825730 5.525557 7.338752 6.660927 4.586993 46 H 5.803482 6.868652 8.445215 6.372347 4.036978 47 H 5.371167 6.958309 8.858502 7.543636 5.157178 48 H 6.700471 8.105881 9.917541 8.081714 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056789 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129568 4.542701 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696950625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3367 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 0.000000525 0.000000086 2 9 0.000000276 0.000001004 0.000000597 3 9 -0.000000240 0.000000572 0.000000001 4 8 -0.000000122 0.000000032 -0.000000095 5 7 0.000000585 0.000000099 0.000000303 6 7 0.000000690 -0.000000641 0.000000368 7 7 0.000000589 -0.000000357 0.000000545 8 7 -0.000000242 -0.000000010 -0.000000065 9 7 -0.000000475 -0.000001924 -0.000001075 10 6 0.000000743 -0.000000625 0.000000452 11 6 0.000000776 0.000000031 0.000000535 12 6 0.000000318 0.000000105 0.000000414 13 6 0.000000072 0.000000304 0.000000133 14 6 -0.000000133 0.000000605 0.000000102 15 6 -0.000000434 0.000000710 -0.000000135 16 6 -0.000000018 0.000000327 -0.000000034 17 6 0.000000004 0.000000062 -0.000000051 18 6 -0.000000099 -0.000000217 -0.000000133 19 6 -0.000000167 -0.000001806 -0.000000702 20 6 -0.000000231 -0.000000540 -0.000000319 21 6 -0.000000118 -0.000000713 -0.000000495 22 6 -0.000000296 -0.000001036 -0.000000499 23 6 -0.000000466 -0.000001190 -0.000000809 24 6 -0.000000425 -0.000001070 -0.000000923 25 6 -0.000000418 -0.000000725 -0.000000512 26 6 0.000000043 0.000000578 0.000000244 27 6 -0.000000100 0.000000469 0.000000068 28 6 -0.000000081 0.000000646 0.000000190 29 6 0.000000004 0.000001011 0.000000361 30 6 0.000000167 0.000001107 0.000000482 31 6 0.000000200 0.000000870 0.000000470 32 1 0.000000795 -0.000000916 0.000000351 33 1 0.000000768 0.000000215 0.000000776 34 1 -0.000000125 -0.000000097 -0.000000147 35 1 -0.000000016 0.000000784 0.000000280 36 1 -0.000000033 0.000000021 -0.000000015 37 1 0.000000018 -0.000000600 -0.000000214 38 1 -0.000000083 -0.000001253 -0.000000500 39 1 -0.000000521 -0.000001245 -0.000000853 40 1 -0.000000442 -0.000000583 -0.000000552 41 1 -0.000000191 0.000000207 -0.000000105 42 1 0.000000016 0.000001157 0.000000414 43 1 0.000000256 0.000001351 0.000000694 44 1 0.000000516 0.000000389 0.000000539 45 1 0.000000396 0.000000011 0.000000373 46 1 -0.000000591 0.000000513 -0.000000315 47 1 -0.000000584 0.000000903 -0.000000169 48 1 -0.000000470 0.000000940 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000051 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -8.19D-12 DEPred=-1.03D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.42041146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 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 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.527735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964418 7.976218 6.694762 2 9 0 -1.996083 10.814587 2.800342 3 9 0 2.385689 9.362145 -0.037209 4 8 0 1.081148 8.426675 4.478197 5 7 0 1.112104 11.203157 5.091038 6 7 0 2.121027 10.930789 5.943328 7 7 0 2.693637 12.620124 4.554221 8 7 0 -0.489476 7.380924 6.490347 9 7 0 3.765170 4.212891 11.971177 10 6 0 3.042565 11.805266 5.581953 11 6 0 1.470586 12.207295 4.271791 12 6 0 -0.110448 10.433796 5.115699 13 6 0 -0.055376 9.193663 4.183585 14 6 0 -1.352714 8.342367 4.378582 15 6 0 -1.365397 7.118353 3.455839 16 6 0 -1.475685 7.893878 5.808068 17 6 0 -2.183913 7.277338 8.050172 18 6 0 -0.864556 7.032006 7.769078 19 6 0 2.980331 4.693040 11.260707 20 6 0 0.123025 6.437688 8.679481 21 6 0 -0.115263 6.361018 10.059328 22 6 0 0.815525 5.787456 10.908891 23 6 0 2.015224 5.282793 10.387686 24 6 0 2.268771 5.360737 9.012032 25 6 0 1.328226 5.933657 8.171144 26 6 0 0.068233 9.646935 2.734248 27 6 0 1.184641 9.290393 1.977408 28 6 0 1.298779 9.721240 0.664974 29 6 0 0.334493 10.506843 0.054051 30 6 0 -0.784002 10.869555 0.796808 31 6 0 -0.896210 10.438665 2.108271 32 1 0 3.999148 11.860001 6.084370 33 1 0 0.817702 12.603268 3.506372 34 1 0 0.899809 7.981501 5.328986 35 1 0 -2.211587 8.976498 4.141964 36 1 0 -2.733921 7.069905 8.956929 37 1 0 -1.029130 6.767902 10.479564 38 1 0 0.623865 5.735083 11.975159 39 1 0 3.197235 4.970099 8.609476 40 1 0 1.519150 5.987783 7.105226 41 1 0 1.957984 8.676799 2.422375 42 1 0 0.457849 10.824872 -0.975033 43 1 0 -1.571148 11.482240 0.371400 44 1 0 -0.941245 11.084624 4.838261 45 1 0 -0.252085 10.109403 6.148108 46 1 0 -0.484078 6.498929 3.637844 47 1 0 -2.259476 6.515996 3.635494 48 1 0 -1.365062 7.426612 2.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915335 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634941 4.241069 4.792267 0.000000 5 N 5.440873 3.880606 5.595558 2.843481 0.000000 6 N 5.929240 5.180971 6.188499 3.081971 1.348521 7 N 7.626360 5.322549 5.638305 4.493430 2.190254 8 N 2.553723 5.260802 7.402756 2.758479 4.374082 9 N 9.342941 12.683794 13.138459 9.005815 10.160654 10 C 7.209979 5.840101 6.162411 4.059595 2.080916 11 C 6.591059 4.015295 5.244023 3.806226 1.344607 12 C 4.083904 3.010233 5.825084 2.419679 1.444700 13 C 4.031217 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874932 2.437359 3.842791 15 C 3.712603 3.806519 5.595234 2.956773 5.049507 16 C 1.734743 4.224662 7.157743 2.930840 4.261703 17 C 1.713114 6.333098 9.520159 4.973994 5.918806 18 C 2.540691 6.346386 8.771075 4.069492 5.336440 19 C 8.183347 11.567878 12.239160 7.971786 9.161698 20 C 3.979761 7.629688 9.468516 4.746036 6.046892 21 C 4.695409 8.721505 10.825968 6.070203 7.045328 22 C 6.069393 9.946142 11.621571 6.956282 7.953942 23 C 6.759369 10.210736 11.200750 6.758591 7.995050 24 C 6.292595 9.301535 9.895135 5.600543 7.130634 25 C 4.977806 7.982482 8.958226 4.462516 6.107487 26 C 5.260602 2.372589 3.623905 2.357199 3.010972 27 C 6.418347 3.621795 2.346560 2.647766 3.654945 28 C 7.588036 4.075698 1.342902 4.032856 4.671292 29 C 7.834917 3.615025 2.350759 4.945468 5.144003 30 C 6.921812 2.342287 3.607605 4.795734 4.706051 31 C 5.601520 1.352775 4.066060 3.684372 3.676231 32 H 7.996724 6.915238 6.805605 4.783538 3.123007 33 H 6.773467 3.408115 5.051775 4.296251 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237400 35 H 2.843253 2.285818 6.224883 3.355214 4.111651 36 H 2.447843 7.243660 10.599967 6.037766 6.842573 37 H 4.419287 8.733906 11.357535 6.574284 7.300177 38 H 6.766170 10.809382 12.671092 7.978610 8.805074 39 H 7.118206 9.740361 9.732103 5.787332 7.455079 40 H 4.921863 7.361177 7.946798 3.611278 5.605602 41 H 6.555468 4.510836 2.588857 2.248957 3.770910 42 H 8.868624 4.502815 2.595313 5.989788 6.112967 43 H 7.363308 2.554621 4.507585 5.765148 5.436241 44 H 4.147531 2.310566 6.148628 3.359228 2.072242 45 H 3.493717 3.840098 6.765678 2.719869 2.043211 46 H 4.204666 4.648922 5.471709 2.621514 5.175842 47 H 3.462414 4.386883 6.570151 3.939621 5.954464 48 H 4.608781 3.468560 4.877591 3.357375 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440214 6.428842 0.000000 9 N 9.174329 11.262370 7.627447 0.000000 10 C 1.320809 1.357195 5.733698 9.949296 0.000000 11 C 2.201495 1.321381 5.661952 11.333850 2.085490 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294090 4.408523 2.965740 10.002562 4.286390 14 C 4.606000 5.890926 2.475702 10.044541 5.723482 15 C 5.733884 6.924716 3.169293 10.357384 6.776257 16 C 4.709295 6.425945 1.304314 8.888202 5.980356 17 C 6.026525 8.034770 2.305407 7.756075 7.342364 18 C 5.239043 7.363634 1.377528 6.858528 6.544702 19 C 8.241507 10.387387 6.482331 1.162447 9.101422 20 C 5.627300 7.864371 2.461130 5.389824 6.850496 21 C 6.544101 8.796166 3.730666 4.829842 7.723898 22 C 7.267394 9.518113 4.875007 3.508292 8.339665 23 C 7.187723 9.398190 5.085758 2.591224 8.166587 24 C 6.361151 8.529436 4.248291 3.509031 7.341400 25 C 5.528383 7.723685 2.867700 4.831147 6.642188 26 C 4.020004 4.364046 4.422004 11.336535 4.649136 27 C 4.392749 4.472599 5.178355 11.502850 4.771710 28 C 5.477237 5.047315 6.527626 12.816209 5.617885 29 C 6.168875 5.503003 7.202513 13.906878 6.291046 30 C 5.910128 5.410787 6.683837 13.779429 6.198047 31 C 4.904444 4.860909 5.358900 12.560479 5.426603 32 H 2.100159 2.150233 6.354108 9.653369 1.081882 33 H 3.230263 2.148814 6.155136 12.277578 3.145609 34 H 3.250705 5.033378 1.907764 8.156679 4.390509 35 H 5.082884 6.124311 3.320606 10.941213 6.138535 36 H 6.896284 8.924526 3.349372 7.712743 8.196457 37 H 6.915963 9.122345 4.071962 5.633675 8.120365 38 H 8.100607 10.332379 5.833651 3.490685 9.141680 39 H 6.617884 8.673038 4.888213 3.492413 7.477254 40 H 5.113274 7.202429 2.520614 5.645558 6.203568 41 H 4.183798 4.542660 4.921154 10.694486 4.576741 42 H 7.116255 6.228508 8.275874 14.908420 7.115897 43 H 6.706910 6.081049 7.445288 14.692670 6.967105 44 H 3.259194 3.956110 4.080549 10.965835 4.116205 45 H 2.519577 4.185867 2.760087 9.209523 3.748494 46 H 5.634112 6.957489 2.985752 9.629461 6.661380 47 H 6.633649 7.914402 3.468599 10.539651 7.738005 48 H 6.077364 6.932109 4.175955 11.318645 6.976899 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379100 1.552353 0.000000 14 C 4.787494 2.541779 1.563911 0.000000 15 C 5.882680 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965540 2.519060 1.503228 2.479231 17 C 7.206664 4.782637 4.811805 3.912257 4.669384 18 C 6.668397 4.379643 4.264187 3.667534 4.343079 19 C 10.372478 8.959370 8.919461 8.913838 9.256536 20 C 7.384580 5.359471 5.276392 4.929842 5.474043 21 C 8.377915 6.405233 6.523176 6.142304 6.763317 22 C 9.257134 7.483780 7.588837 7.339874 7.878813 23 C 9.254703 7.671060 7.620575 7.537462 7.927698 24 C 8.365545 6.824809 6.588389 6.593491 6.867872 25 C 7.388082 5.626435 5.333162 5.231907 5.558167 26 C 3.299405 2.514435 1.523585 2.534723 2.994949 27 C 3.722134 3.582388 2.532631 3.619747 3.661450 28 C 4.383961 4.722564 3.806927 4.766822 4.654222 29 C 4.687385 5.081692 4.350803 5.121835 5.093491 30 C 4.352956 4.392765 3.848346 4.420319 4.634651 31 C 3.662048 3.108387 2.562023 3.123648 3.613939 32 H 3.130444 4.456586 5.211669 6.627661 7.626975 33 H 1.081165 2.856222 3.584172 4.860734 5.903624 34 H 4.393266 2.660801 1.921889 2.471306 3.063473 35 H 4.900337 2.736177 2.167520 1.093514 2.153952 36 H 8.125342 5.740507 5.871096 4.948551 5.668968 37 H 8.623921 6.561539 6.817027 6.309170 7.040498 38 H 10.096947 8.346814 8.551711 8.271201 8.857167 39 H 8.612424 7.280057 6.928671 7.069278 7.210588 40 H 6.834694 5.136228 4.614411 4.607196 4.787152 41 H 4.015259 3.823539 2.724450 3.859964 3.813354 42 H 5.519591 6.129675 5.434664 6.172695 6.057651 43 H 4.999090 5.073584 4.697649 5.095491 5.347860 44 H 2.719965 1.091225 2.188400 2.810798 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066964 4.219815 2.782663 2.168291 1.092490 47 H 6.834408 4.707280 3.511177 2.170260 1.092926 48 H 5.862723 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719494 3.025833 2.501382 3.715934 1.402368 22 C 5.975370 4.403254 3.772267 2.451104 2.423349 23 C 6.322746 5.203358 4.267316 1.428778 2.798600 24 C 5.541041 4.942159 3.762421 2.451260 2.423765 25 C 4.157945 3.762345 2.485221 3.716716 1.401771 26 C 3.860733 6.240689 5.749562 10.282115 6.756335 27 C 4.868423 7.230354 6.545454 10.513791 7.360893 28 C 6.122770 8.523083 7.898119 11.848205 8.740505 29 C 6.573663 8.983876 8.545985 12.899221 9.539433 30 C 5.869055 8.214321 7.959009 12.720563 9.088492 31 C 4.527718 6.852617 6.606896 11.480717 7.760636 32 H 6.766111 7.943262 7.057152 8.899313 7.152650 33 H 5.721519 7.617174 7.213849 11.286203 8.078243 34 H 2.424906 4.172534 3.157305 7.094213 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489616 1.080623 2.215164 6.603753 2.939187 37 H 4.825983 2.737699 2.728290 4.581595 2.162591 38 H 6.863054 5.066329 4.646345 2.673804 3.406755 39 H 6.183248 5.881576 4.632049 2.674478 3.407269 40 H 3.779531 4.033429 2.685732 4.591234 2.151710 41 H 4.885281 7.126424 6.265726 9.748418 6.894351 42 H 7.638045 10.050782 9.622581 13.916738 10.609860 43 H 6.514815 8.776117 8.661957 13.615660 9.866202 44 H 3.377426 5.133812 5.001928 9.873141 6.122227 45 H 2.553698 3.920510 3.531718 8.119370 4.475494 46 H 2.763881 4.792077 4.182825 8.565711 5.078428 47 H 2.689417 4.480483 4.393015 9.429879 5.578911 48 H 3.434331 5.703759 5.399355 10.233993 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030424 9.070766 9.022839 7.913560 6.703421 27 C 8.694160 9.600948 9.353261 8.130403 7.046322 28 C 10.076929 10.983898 10.711873 9.467219 8.407689 29 C 10.839544 11.846162 11.700409 10.510435 9.369564 30 C 10.323197 11.429804 11.446944 10.351637 9.121701 31 C 8.969749 10.100232 10.178811 9.135884 7.874112 32 H 7.935205 8.383749 8.106426 7.335246 6.827151 33 H 9.098205 10.062434 10.118097 9.212608 8.155025 34 H 5.102203 5.996355 5.841029 4.723059 3.529174 35 H 6.800773 8.069987 8.397525 7.540882 6.166316 36 H 2.928340 4.248929 5.272117 5.286891 4.290636 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142668 1.084233 41 H 8.245257 9.037393 8.658449 7.383525 6.400764 42 H 11.916860 12.912440 12.737795 11.527257 10.408366 43 H 11.054523 12.213332 12.313456 11.264026 10.001457 44 H 7.089023 8.246137 8.555587 7.777367 6.541488 45 H 5.419110 6.517980 6.812552 6.091519 4.901725 46 H 6.433545 7.420463 7.299717 6.144554 4.914752 47 H 6.774017 7.930239 8.086158 7.123678 5.812301 48 H 7.826135 8.928376 8.927828 7.816187 6.534725 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618991 5.602809 6.421537 7.185087 7.198459 33 H 3.146074 3.667086 4.075668 4.067802 3.593460 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294855 8.306589 9.594205 10.024418 9.210163 37 H 8.335643 9.140591 10.510354 11.159322 10.518527 38 H 10.050161 10.625898 12.011046 12.843918 12.381454 39 H 8.135217 8.166994 9.449475 10.585184 10.568425 40 H 5.882177 6.108490 7.447423 8.458391 8.302551 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740960 3.990381 4.928777 4.984978 4.050225 45 H 3.459902 4.486614 5.711446 6.135110 5.431131 46 H 3.321367 3.651568 4.732846 5.438475 5.221477 47 H 4.004155 4.723185 5.635491 5.956700 5.402652 48 H 2.662884 3.187416 3.923986 4.232600 3.845222 31 32 33 34 35 31 C 0.000000 32 H 6.464835 0.000000 33 H 3.094784 4.161744 0.000000 34 H 4.431292 5.021878 4.968842 0.000000 35 H 2.829145 7.117637 4.768022 3.475605 0.000000 36 H 7.850468 8.748190 8.540533 5.215072 5.204980 37 H 9.141702 8.398260 9.278345 5.632236 6.814783 38 H 11.035841 9.143771 10.905498 7.020979 8.938987 39 H 9.430121 7.381732 9.485205 5.010821 8.078691 40 H 7.114343 6.455655 7.563625 2.741081 5.624210 41 H 3.368866 5.263965 4.229947 3.170420 4.520192 42 H 3.389600 7.965391 4.834788 6.929700 6.060201 43 H 2.135722 7.988049 4.097726 6.552745 4.572315 44 H 2.805733 5.153783 2.678451 3.641382 2.557888 45 H 4.104095 4.598004 3.787160 2.554562 3.024522 46 H 4.246289 7.404451 6.242987 2.640668 3.062152 47 H 4.424731 8.586370 6.822066 3.872558 2.512544 48 H 3.062974 7.870785 5.724492 3.738019 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305631 0.000000 38 H 4.708098 2.456809 0.000000 39 H 6.301470 4.958980 4.305259 0.000000 40 H 4.763234 4.299822 4.957987 2.472735 0.000000 41 H 8.203444 8.802559 10.084109 7.318169 5.417793 42 H 11.087427 12.242462 13.915493 11.560510 9.477044 43 H 9.722760 11.166635 13.133739 11.533055 9.224067 44 H 6.024540 7.103950 9.055521 8.290748 6.096758 45 H 4.825715 5.525480 7.338697 6.660975 4.587058 46 H 5.803488 6.868665 8.445224 6.372324 4.036946 47 H 5.371181 6.958340 8.858526 7.543606 5.157137 48 H 6.700478 8.105888 9.917546 8.081699 5.697175 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984924 4.528545 0.000000 45 H 4.562659 7.194098 6.082349 1.772484 0.000000 46 H 3.490581 6.393719 6.056796 4.762206 4.403495 47 H 4.891595 6.870752 5.982616 4.904767 4.822387 48 H 3.550469 5.129573 4.542707 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724295 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693756031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000036 0.000009 -0.000015 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3538 3408. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2790 368. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000000453 0.000000236 2 9 0.000000337 0.000000983 0.000000599 3 9 -0.000000224 0.000000554 -0.000000001 4 8 -0.000000053 0.000000006 -0.000000049 5 7 0.000000562 -0.000000340 0.000000599 6 7 0.000000368 -0.000000284 0.000000250 7 7 0.000001111 -0.000000336 0.000000601 8 7 -0.000000040 -0.000000042 -0.000000202 9 7 -0.000000441 -0.000001963 -0.000001050 10 6 0.000000704 -0.000000598 0.000000321 11 6 0.000000598 -0.000000102 0.000000656 12 6 0.000000496 0.000000252 0.000000332 13 6 0.000000016 0.000000332 0.000000184 14 6 -0.000000097 0.000000498 0.000000069 15 6 -0.000000500 0.000000787 -0.000000124 16 6 -0.000000309 0.000000353 0.000000094 17 6 -0.000000143 0.000000084 -0.000000037 18 6 -0.000000198 -0.000000095 -0.000000254 19 6 -0.000000531 -0.000001524 -0.000001020 20 6 -0.000000183 -0.000000550 -0.000000454 21 6 -0.000000114 -0.000000789 -0.000000248 22 6 -0.000000147 -0.000001150 -0.000000549 23 6 -0.000000245 -0.000001334 -0.000000706 24 6 -0.000000401 -0.000001077 -0.000000582 25 6 -0.000000345 -0.000000679 -0.000000579 26 6 0.000000033 0.000000534 0.000000200 27 6 -0.000000089 0.000000435 0.000000093 28 6 -0.000000128 0.000000715 0.000000075 29 6 0.000000056 0.000000970 0.000000375 30 6 0.000000144 0.000001095 0.000000575 31 6 0.000000100 0.000000910 0.000000406 32 1 0.000000767 -0.000000916 0.000000333 33 1 0.000000717 0.000000306 0.000000650 34 1 -0.000000138 -0.000000105 -0.000000133 35 1 0.000000021 0.000000822 0.000000271 36 1 -0.000000094 0.000000034 -0.000000065 37 1 -0.000000020 -0.000000665 -0.000000215 38 1 -0.000000136 -0.000001279 -0.000000563 39 1 -0.000000542 -0.000001170 -0.000000879 40 1 -0.000000399 -0.000000551 -0.000000550 41 1 -0.000000208 0.000000202 -0.000000076 42 1 0.000000013 0.000001160 0.000000413 43 1 0.000000267 0.000001353 0.000000680 44 1 0.000000505 0.000000394 0.000000619 45 1 0.000000403 -0.000000017 0.000000282 46 1 -0.000000557 0.000000515 -0.000000303 47 1 -0.000000561 0.000000899 -0.000000180 48 1 -0.000000469 0.000000921 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000055 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 4.55D-13 DEPred=-2.53D-11 R=-1.80D-02 Trust test=-1.80D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.46625176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151401D-03 Quartic linear search produced a step of -0.49644. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 -0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 -0.00000 -0.00000 -0.00000 3.23732 R3 2.55637 -0.00000 -0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 -0.00000 0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 -0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 -0.00000 0.00000 2.54094 R9 2.73009 -0.00000 -0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 -0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 0.00000 2.19671 R16 2.04446 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2.64896 R35 2.61650 -0.00000 -0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 -0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 -0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 -0.00000 0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 -0.00000 0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 -0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 -0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 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D100 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 -0.00000 -0.00000 0.00000 0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 -0.00000 0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 -0.00000 -0.00000 -0.00000 3.12674 D107 -3.13851 0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 -0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 -0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.147800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976217 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385682 9.362135 -0.037213 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112110 11.203154 5.091039 6 7 0 2.121024 10.930788 5.943339 7 7 0 2.693658 12.620103 4.554218 8 7 0 -0.489478 7.380929 6.490349 9 7 0 3.765177 4.212903 11.971176 10 6 0 3.042572 11.805254 5.581962 11 6 0 1.470605 12.207281 4.271784 12 6 0 -0.110447 10.433800 5.115697 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352718 8.342372 4.378585 15 6 0 -1.365405 7.118358 3.455841 16 6 0 -1.475687 7.893883 5.808070 17 6 0 -2.183916 7.277335 8.050172 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980337 4.693050 11.260706 20 6 0 0.123025 6.437690 8.679481 21 6 0 -0.115277 6.360989 10.059324 22 6 0 0.815513 5.787430 10.908886 23 6 0 2.015228 5.282800 10.387686 24 6 0 2.268787 5.360773 9.012035 25 6 0 1.328240 5.933690 8.171148 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290389 1.977406 28 6 0 1.298773 9.721234 0.664971 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784005 10.869554 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999151 11.859986 6.084385 33 1 0 0.817730 12.603251 3.506356 34 1 0 0.899806 7.981504 5.328987 35 1 0 -2.211590 8.976506 4.141968 36 1 0 -2.733925 7.069900 8.956928 37 1 0 -1.029156 6.767847 10.479558 38 1 0 0.623842 5.735033 11.975151 39 1 0 3.197263 4.970160 8.609482 40 1 0 1.519175 5.987838 7.105234 41 1 0 1.957978 8.676794 2.422372 42 1 0 0.457844 10.824865 -0.975036 43 1 0 -1.571150 11.482240 0.371398 44 1 0 -0.941240 11.084632 4.838257 45 1 0 -0.252088 10.109409 6.148107 46 1 0 -0.484086 6.498933 3.637844 47 1 0 -2.259484 6.516002 3.635499 48 1 0 -1.365072 7.426617 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915340 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440879 3.880610 5.595561 2.843477 0.000000 6 N 5.929240 5.180975 6.188515 3.081974 1.348521 7 N 7.626367 5.322558 5.638301 4.493418 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342942 12.683793 13.138455 9.005812 10.160643 10 C 7.209981 5.840108 6.162423 4.059590 2.080916 11 C 6.591070 4.015303 5.244013 3.806213 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712599 3.806517 5.595231 2.956775 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333102 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771074 4.069492 5.336439 19 C 8.183347 11.567878 12.239157 7.971784 9.161689 20 C 3.979761 7.629690 9.468514 4.746036 6.046889 21 C 4.695408 8.721515 10.825975 6.070212 7.045346 22 C 6.069392 9.946151 11.621576 6.956289 7.953955 23 C 6.759370 10.210736 11.200747 6.758590 7.995042 24 C 6.292596 9.301526 9.895123 5.600531 7.130606 25 C 4.977808 7.982473 8.958215 4.462502 6.107458 26 C 5.260604 2.372589 3.623905 2.357199 3.010975 27 C 6.418348 3.621794 2.346560 2.647766 3.654948 28 C 7.588037 4.075698 1.342902 4.032856 4.671296 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921814 2.342287 3.607605 4.795735 4.706057 31 C 5.601524 1.352775 4.066060 3.684372 3.676236 32 H 7.996722 6.915246 6.805624 4.783536 3.123007 33 H 6.773482 3.408123 5.051751 4.296235 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237394 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243665 10.599966 6.037768 6.842578 37 H 4.419286 8.733926 11.357549 6.574301 7.300213 38 H 6.766169 10.809396 12.671103 7.978621 8.805099 39 H 7.118208 9.740346 9.732084 5.787312 7.455034 40 H 4.921866 7.361160 7.946777 3.611250 5.605551 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112972 43 H 7.363311 2.554621 4.507585 5.765148 5.436246 44 H 4.147544 2.310566 6.148627 3.359228 2.072243 45 H 3.493722 3.840096 6.765680 2.719870 2.043210 46 H 4.204662 4.648919 5.471703 2.621514 5.175840 47 H 3.462407 4.386882 6.570148 3.939622 5.954463 48 H 4.608777 3.468557 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440206 6.428833 0.000000 9 N 9.174314 11.262346 7.627447 0.000000 10 C 1.320809 1.357195 5.733689 9.949272 0.000000 11 C 2.201495 1.321381 5.661946 11.333834 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294094 4.408519 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733887 6.924711 3.169295 10.357387 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980352 17 C 6.026522 8.034774 2.305407 7.756077 7.342363 18 C 5.239038 7.363630 1.377528 6.858529 6.544695 19 C 8.241492 10.387365 6.482331 1.162447 9.101399 20 C 5.627291 7.864362 2.461130 5.389824 6.850484 21 C 6.544114 8.796182 3.730669 4.829842 7.723911 22 C 7.267403 9.518123 4.875009 3.508292 8.339672 23 C 7.187710 9.398172 5.085758 2.591224 8.166568 24 C 6.361116 8.529392 4.248289 3.509031 7.341354 25 C 5.528347 7.723643 2.867697 4.831147 6.642144 26 C 4.020014 4.364045 4.422004 11.336533 4.649142 27 C 4.392762 4.472595 5.178354 11.502847 4.771718 28 C 5.477252 5.047315 6.527625 12.816206 5.617897 29 C 6.168889 5.503008 7.202513 13.906875 6.291059 30 C 5.910139 5.410795 6.683837 13.779427 6.198059 31 C 4.904453 4.860915 5.358900 12.560478 5.426612 32 H 2.100158 2.150233 6.354097 9.653338 1.081882 33 H 3.230263 2.148814 6.155132 12.277563 3.145609 34 H 3.250704 5.033366 1.907763 8.156677 4.390501 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896282 8.924532 3.349373 7.712746 8.196456 37 H 6.915995 9.122385 4.071967 5.633675 8.120399 38 H 8.100628 10.332404 5.833654 3.490685 9.141701 39 H 6.617831 8.672970 4.888210 3.492413 7.477186 40 H 5.113215 7.202363 2.520609 5.645557 6.203500 41 H 4.183812 4.542651 4.921152 10.694482 4.576746 42 H 7.116270 6.228514 8.275873 14.908417 7.115911 43 H 6.706920 6.081060 7.445288 14.692668 6.967118 44 H 3.259192 3.956113 4.080552 10.965836 4.116205 45 H 2.519574 4.185867 2.760087 9.209524 3.748492 46 H 5.634114 6.957479 2.985754 9.629465 6.661377 47 H 6.633650 7.914399 3.468600 10.539654 7.738003 48 H 6.077369 6.932106 4.175957 11.318648 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479231 17 C 7.206672 4.782645 4.811808 3.912257 4.669381 18 C 6.668397 4.379648 4.264189 3.667534 4.343078 19 C 10.372464 8.959369 8.919459 8.913838 9.256539 20 C 7.384576 5.359474 5.276392 4.929842 5.474043 21 C 8.377934 6.405252 6.523186 6.142308 6.763314 22 C 9.257147 7.483795 7.588845 7.339877 7.878811 23 C 9.254691 7.671060 7.620574 7.537462 7.927700 24 C 8.365510 6.824794 6.588379 6.593489 6.867879 25 C 7.388048 5.626419 5.333151 5.231904 5.558173 26 C 3.299401 2.514436 1.523585 2.534723 2.994947 27 C 3.722124 3.582388 2.532631 3.619746 3.661448 28 C 4.383954 4.722564 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662051 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456585 5.211671 6.627659 7.626975 33 H 1.081165 2.856223 3.584164 4.860732 5.903616 34 H 4.393254 2.660800 1.921889 2.471306 3.063475 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125352 5.740515 5.871099 4.948550 5.668964 37 H 8.623962 6.561573 6.817046 6.309176 7.040492 38 H 10.096973 8.346837 8.551724 8.271205 8.857163 39 H 8.612369 7.280030 6.928654 7.069274 7.210597 40 H 6.834637 5.136195 4.614388 4.607191 4.787164 41 H 4.015245 3.823539 2.724450 3.859963 3.813352 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095491 5.347858 44 H 2.719969 1.091225 2.188401 2.810800 4.221649 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066955 4.219815 2.782662 2.168291 1.092490 47 H 6.834404 4.707281 3.511177 2.170260 1.092926 48 H 5.862718 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719496 3.025831 2.501382 3.715934 1.402368 22 C 5.975372 4.403253 3.772267 2.451104 2.423350 23 C 6.322746 5.203360 4.267317 1.428778 2.798601 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282113 6.756335 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740504 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869056 8.214323 7.959010 12.720561 9.088492 31 C 4.527719 6.852620 6.606897 11.480716 7.760637 32 H 6.766105 7.943257 7.057141 8.899285 7.152635 33 H 5.721521 7.617186 7.213852 11.286191 8.078242 34 H 2.424905 4.172535 3.157305 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603756 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162592 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894349 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776120 8.661959 13.615659 9.866203 44 H 3.377433 5.133824 5.001936 9.873142 6.122233 45 H 2.553698 3.920517 3.531723 8.119371 4.475499 46 H 2.763881 4.792074 4.182825 8.565715 5.078429 47 H 2.689416 4.480477 4.393013 9.429881 5.578910 48 H 3.434331 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022838 7.913549 6.703410 27 C 8.694168 9.600954 9.353259 8.130392 7.046310 28 C 10.076936 10.983904 10.711871 9.467208 8.407678 29 C 10.839553 11.846168 11.700407 10.510425 9.369554 30 C 10.323207 11.429812 11.446943 10.351628 9.121691 31 C 8.969759 10.100240 10.178810 9.135875 7.874103 32 H 7.935214 8.383752 8.106401 7.335194 6.827103 33 H 9.098227 10.062449 10.118088 9.212576 8.154995 34 H 5.102210 5.996361 5.841028 4.723049 3.529161 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248927 5.272120 5.286897 4.290642 37 H 1.085037 2.132684 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037398 8.658446 7.383512 6.400751 42 H 11.916869 12.912447 12.737793 11.527247 10.408356 43 H 11.054533 12.213340 12.313455 11.264017 10.001448 44 H 7.089045 8.246155 8.555590 7.777355 6.541475 45 H 5.419132 6.517997 6.812555 6.091505 4.901709 46 H 6.433542 7.420462 7.299720 6.144563 4.914761 47 H 6.774008 7.930232 8.086160 7.123689 5.812312 48 H 7.826133 8.928376 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619000 5.602821 6.421554 7.185104 7.198474 33 H 3.146062 3.667065 4.075646 4.067788 3.593455 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210166 37 H 8.335661 9.140607 10.510369 11.159339 10.518545 38 H 10.050173 10.625910 12.011057 12.843930 12.381467 39 H 8.135199 8.166975 9.449456 10.585166 10.568408 40 H 5.882155 6.108467 7.447402 8.458372 8.302532 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651563 4.732841 5.438470 5.221473 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464845 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021871 4.968829 0.000000 35 H 2.829145 7.117636 4.768025 3.475604 0.000000 36 H 7.850471 8.748185 8.540548 5.215072 5.204980 37 H 9.141721 8.398292 9.278388 5.632250 6.814791 38 H 11.035854 9.143789 10.905526 7.020989 8.938992 39 H 9.430104 7.381656 9.485154 5.010804 8.078687 40 H 7.114325 6.455582 7.563573 2.741053 5.624205 41 H 3.368866 5.263975 4.229923 3.170420 4.520192 42 H 3.389600 7.965410 4.834775 6.929700 6.060201 43 H 2.135722 7.988064 4.097728 6.552745 4.572315 44 H 2.805731 5.153782 2.678458 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024518 46 H 4.246286 7.404450 6.242973 2.640670 3.062152 47 H 4.424730 8.586368 6.822061 3.872559 2.512545 48 H 3.062972 7.870789 5.724483 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301477 4.958980 4.305259 0.000000 40 H 4.763243 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802573 10.084119 7.318148 5.417769 42 H 11.087428 12.242479 13.915505 11.560492 9.477025 43 H 9.722763 11.166654 13.133753 11.533039 9.224050 44 H 6.024553 7.103988 9.055548 8.290724 6.096731 45 H 4.825724 5.525517 7.338723 6.660951 4.587025 46 H 5.803484 6.868659 8.445220 6.372336 4.036962 47 H 5.371173 6.958325 8.858515 7.543622 5.157158 48 H 6.700474 8.105884 9.917544 8.081707 5.697184 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490577 6.393714 6.056792 4.762207 4.403496 47 H 4.891593 6.870750 5.982615 4.904770 4.822386 48 H 3.550468 5.129570 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695505720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000478 0.000000161 2 9 0.000000297 0.000000997 0.000000599 3 9 -0.000000237 0.000000566 0.000000004 4 8 -0.000000083 0.000000019 -0.000000077 5 7 0.000000503 -0.000000114 0.000000432 6 7 0.000000606 -0.000000499 0.000000344 7 7 0.000000814 -0.000000393 0.000000630 8 7 -0.000000135 -0.000000013 -0.000000188 9 7 -0.000000423 -0.000001963 -0.000001030 10 6 0.000000721 -0.000000558 0.000000341 11 6 0.000000776 0.000000018 0.000000568 12 6 0.000000382 0.000000143 0.000000378 13 6 0.000000046 0.000000307 0.000000161 14 6 -0.000000120 0.000000553 0.000000099 15 6 -0.000000458 0.000000744 -0.000000127 16 6 -0.000000167 0.000000353 0.000000003 17 6 -0.000000100 0.000000091 -0.000000045 18 6 -0.000000195 -0.000000167 -0.000000145 19 6 -0.000000542 -0.000001554 -0.000001037 20 6 -0.000000192 -0.000000551 -0.000000360 21 6 -0.000000120 -0.000000757 -0.000000331 22 6 -0.000000104 -0.000001136 -0.000000565 23 6 -0.000000276 -0.000001309 -0.000000679 24 6 -0.000000427 -0.000001093 -0.000000631 25 6 -0.000000330 -0.000000725 -0.000000550 26 6 0.000000037 0.000000562 0.000000227 27 6 -0.000000080 0.000000450 0.000000064 28 6 -0.000000106 0.000000678 0.000000139 29 6 0.000000025 0.000000991 0.000000373 30 6 0.000000166 0.000001099 0.000000514 31 6 0.000000149 0.000000901 0.000000434 32 1 0.000000757 -0.000000923 0.000000334 33 1 0.000000728 0.000000256 0.000000713 34 1 -0.000000132 -0.000000098 -0.000000140 35 1 0.000000002 0.000000801 0.000000278 36 1 -0.000000047 0.000000028 -0.000000041 37 1 -0.000000007 -0.000000620 -0.000000222 38 1 -0.000000120 -0.000001252 -0.000000551 39 1 -0.000000556 -0.000001200 -0.000000877 40 1 -0.000000432 -0.000000564 -0.000000569 41 1 -0.000000197 0.000000204 -0.000000090 42 1 0.000000014 0.000001157 0.000000417 43 1 0.000000261 0.000001351 0.000000689 44 1 0.000000509 0.000000400 0.000000568 45 1 0.000000397 -0.000000006 0.000000345 46 1 -0.000000578 0.000000514 -0.000000312 47 1 -0.000000574 0.000000902 -0.000000173 48 1 -0.000000470 0.000000933 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000569 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 0.000000018 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.18D-11 DEPred=-2.15D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.98862310D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23732 -0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 -0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91257 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92663 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 -0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 -0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 -0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11096 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 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-0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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=-6.008343D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694763 2 9 0 -1.996083 10.814590 2.800341 3 9 0 2.385684 9.362138 -0.037212 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112108 11.203155 5.091039 6 7 0 2.121024 10.930788 5.943337 7 7 0 2.693652 12.620109 4.554220 8 7 0 -0.489478 7.380927 6.490348 9 7 0 3.765175 4.212900 11.971175 10 6 0 3.042569 11.805257 5.581960 11 6 0 1.470600 12.207285 4.271786 12 6 0 -0.110447 10.433799 5.115698 13 6 0 -0.055378 9.193665 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365403 7.118356 3.455840 16 6 0 -1.475687 7.893881 5.808069 17 6 0 -2.183915 7.277338 8.050173 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980335 4.693047 11.260706 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115273 6.360997 10.059325 22 6 0 0.815516 5.787437 10.908887 23 6 0 2.015227 5.282798 10.387685 24 6 0 2.268782 5.360763 9.012034 25 6 0 1.328236 5.933681 8.171147 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184638 9.290390 1.977406 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506839 0.054049 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999149 11.859990 6.084382 33 1 0 0.817722 12.603256 3.506361 34 1 0 0.899807 7.981503 5.328987 35 1 0 -2.211589 8.976503 4.141967 36 1 0 -2.733924 7.069904 8.956929 37 1 0 -1.029148 6.767863 10.479560 38 1 0 0.623849 5.735047 11.975153 39 1 0 3.197255 4.970143 8.609480 40 1 0 1.519167 5.987823 7.105231 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457846 10.824867 -0.975035 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941242 11.084629 4.838258 45 1 0 -0.252088 10.109407 6.148107 46 1 0 -0.484084 6.498932 3.637844 47 1 0 -2.259482 6.516000 3.635498 48 1 0 -1.365069 7.426615 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440876 3.880609 5.595560 2.843478 0.000000 6 N 5.929238 5.180974 6.188511 3.081973 1.348521 7 N 7.626364 5.322556 5.638303 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683793 13.138456 9.005812 10.160646 10 C 7.209978 5.840107 6.162420 4.059592 2.080916 11 C 6.591066 4.015301 5.244016 3.806216 1.344607 12 C 4.083909 3.010233 5.825084 2.419678 1.444700 13 C 4.031218 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712601 3.806518 5.595232 2.956774 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261702 17 C 1.713113 6.333100 9.520158 4.973994 5.918808 18 C 2.540691 6.346387 8.771075 4.069492 5.336439 19 C 8.183347 11.567878 12.239157 7.971784 9.161690 20 C 3.979761 7.629689 9.468514 4.746036 6.046889 21 C 4.695408 8.721513 10.825973 6.070209 7.045341 22 C 6.069393 9.946148 11.621575 6.956286 7.953950 23 C 6.759369 10.210736 11.200747 6.758590 7.995043 24 C 6.292596 9.301529 9.895126 5.600534 7.130613 25 C 4.977808 7.982476 8.958218 4.462506 6.107465 26 C 5.260603 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795735 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676235 32 H 7.996721 6.915244 6.805619 4.783537 3.123007 33 H 6.773477 3.408122 5.051758 4.296240 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599966 6.037767 6.842575 37 H 4.419286 8.733920 11.357545 6.574296 7.300203 38 H 6.766169 10.809392 12.671099 7.978618 8.805091 39 H 7.118207 9.740350 9.732089 5.787317 7.455046 40 H 4.921866 7.361165 7.946782 3.611257 5.605565 41 H 6.555467 4.510836 2.588858 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363310 2.554621 4.507585 5.765148 5.436245 44 H 4.147539 2.310566 6.148627 3.359228 2.072243 45 H 3.493719 3.840096 6.765680 2.719870 2.043210 46 H 4.204664 4.648920 5.471705 2.621514 5.175840 47 H 3.462410 4.386883 6.570149 3.939621 5.954464 48 H 4.608779 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428835 0.000000 9 N 9.174317 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733691 9.949277 0.000000 11 C 2.201495 1.321381 5.661947 11.333837 2.085490 12 C 2.431347 3.599747 3.369473 10.035816 3.469843 13 C 3.294093 4.408520 2.965740 10.002560 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169294 10.357386 6.776256 16 C 4.709291 6.425943 1.304314 8.888202 5.980353 17 C 6.026521 8.034771 2.305407 7.756076 7.342361 18 C 5.239038 7.363630 1.377528 6.858528 6.544696 19 C 8.241495 10.387370 6.482331 1.162447 9.101404 20 C 5.627292 7.864364 2.461130 5.389824 6.850486 21 C 6.544109 8.796176 3.730669 4.829841 7.723906 22 C 7.267399 9.518119 4.875009 3.508292 8.339668 23 C 7.187713 9.398176 5.085758 2.591224 8.166572 24 C 6.361125 8.529403 4.248290 3.509031 7.341366 25 C 5.528356 7.723654 2.867698 4.831147 6.642155 26 C 4.020012 4.364046 4.422004 11.336533 4.649141 27 C 4.392759 4.472597 5.178354 11.502847 4.771716 28 C 5.477248 5.047316 6.527625 12.816206 5.617894 29 C 6.168886 5.503007 7.202513 13.906875 6.291056 30 C 5.910136 5.410793 6.683837 13.779427 6.198056 31 C 4.904450 4.860914 5.358900 12.560478 5.426610 32 H 2.100158 2.150233 6.354100 9.653345 1.081882 33 H 3.230263 2.148815 6.155133 12.277566 3.145609 34 H 3.250704 5.033369 1.907763 8.156677 4.390503 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896280 8.924528 3.349373 7.712745 8.196454 37 H 6.915985 9.122373 4.071966 5.633674 8.120389 38 H 8.100621 10.332396 5.833653 3.490685 9.141694 39 H 6.617846 8.672988 4.888210 3.492413 7.477205 40 H 5.113231 7.202381 2.520610 5.645557 6.203519 41 H 4.183808 4.542654 4.921152 10.694482 4.576745 42 H 7.116267 6.228513 8.275873 14.908417 7.115908 43 H 6.706917 6.081058 7.445289 14.692668 6.967115 44 H 3.259193 3.956112 4.080551 10.965835 4.116205 45 H 2.519575 4.185867 2.760087 9.209523 3.748492 46 H 5.634113 6.957482 2.985753 9.629463 6.661378 47 H 6.633649 7.914400 3.468600 10.539653 7.738004 48 H 6.077368 6.932107 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965542 2.519060 1.503228 2.479231 17 C 7.206668 4.782641 4.811807 3.912257 4.669382 18 C 6.668397 4.379646 4.264188 3.667534 4.343078 19 C 10.372467 8.959369 8.919459 8.913838 9.256538 20 C 7.384576 5.359473 5.276392 4.929842 5.474043 21 C 8.377928 6.405247 6.523183 6.142307 6.763315 22 C 9.257143 7.483791 7.588843 7.339876 7.878811 23 C 9.254694 7.671059 7.620574 7.537462 7.927699 24 C 8.365519 6.824798 6.588382 6.593490 6.867876 25 C 7.388057 5.626423 5.333154 5.231905 5.558171 26 C 3.299403 2.514436 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093490 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662051 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856223 3.584166 4.860733 5.903619 34 H 4.393257 2.660800 1.921889 2.471306 3.063474 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125347 5.740512 5.871097 4.948550 5.668966 37 H 8.623950 6.561564 6.817041 6.309175 7.040494 38 H 10.096965 8.346831 8.551720 8.271204 8.857164 39 H 8.612384 7.280037 6.928658 7.069275 7.210594 40 H 6.834653 5.136204 4.614394 4.607192 4.787161 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782662 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403254 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282113 6.756335 27 C 4.868423 7.230354 6.545454 10.513788 7.360892 28 C 6.122770 8.523084 7.898119 11.848202 8.740505 29 C 6.573663 8.983877 8.545985 12.899218 9.539433 30 C 5.869055 8.214322 7.959010 12.720561 9.088492 31 C 4.527719 6.852619 6.606897 11.480716 7.760636 32 H 6.766106 7.943256 7.057143 8.899291 7.152638 33 H 5.721520 7.617182 7.213850 11.286193 8.078242 34 H 2.424905 4.172534 3.157305 7.094211 3.769955 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825986 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050783 9.622581 13.916735 10.609859 43 H 6.514816 8.776119 8.661958 13.615659 9.866203 44 H 3.377431 5.133820 5.001933 9.873142 6.122231 45 H 2.553698 3.920514 3.531721 8.119370 4.475497 46 H 2.763881 4.792075 4.182826 8.565713 5.078428 47 H 2.689416 4.480480 4.393014 9.429880 5.578910 48 H 3.434331 5.703757 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030431 9.070771 9.022838 7.913552 6.703413 27 C 8.694166 9.600952 9.353260 8.130395 7.046313 28 C 10.076934 10.983902 10.711871 9.467211 8.407681 29 C 10.839550 11.846166 11.700407 10.510427 9.369556 30 C 10.323204 11.429810 11.446943 10.351630 9.121694 31 C 8.969756 10.100238 10.178810 9.135877 7.874105 32 H 7.935210 8.383750 8.106406 7.335207 6.827115 33 H 9.098220 10.062444 10.118090 9.212585 8.155003 34 H 5.102208 5.996359 5.841028 4.723051 3.529164 35 H 6.800776 8.069989 8.397526 7.540880 6.166314 36 H 2.928337 4.248927 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245261 9.037396 8.658447 7.383516 6.400754 42 H 11.916866 12.912445 12.737793 11.527249 10.408358 43 H 11.054530 12.213338 12.313455 11.264020 10.001451 44 H 7.089039 8.246150 8.555589 7.777359 6.541479 45 H 5.419125 6.517992 6.812554 6.091509 4.901714 46 H 6.433543 7.420462 7.299719 6.144560 4.914758 47 H 6.774011 7.930234 8.086159 7.123685 5.812308 48 H 7.826134 8.928376 8.927829 7.816191 6.534728 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421550 7.185100 7.198470 33 H 3.146066 3.667071 4.075653 4.067792 3.593457 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335656 9.140602 10.510365 11.159334 10.518540 38 H 10.050170 10.625906 12.011054 12.843927 12.381464 39 H 8.135204 8.166980 9.449461 10.585170 10.568413 40 H 5.882161 6.108473 7.447408 8.458377 8.302537 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464843 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021873 4.968833 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850470 8.748184 8.540543 5.215072 5.204980 37 H 9.141716 8.398281 9.278375 5.632246 6.814789 38 H 11.035850 9.143782 10.905518 7.020986 8.938991 39 H 9.430109 7.381677 9.485168 5.010808 8.078688 40 H 7.114330 6.455601 7.563587 2.741061 5.624206 41 H 3.368866 5.263973 4.229930 3.170420 4.520192 42 H 3.389600 7.965405 4.834779 6.929700 6.060201 43 H 2.135722 7.988060 4.097728 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557890 45 H 4.104095 4.598002 3.787162 2.554563 3.024519 46 H 4.246287 7.404450 6.242977 2.640669 3.062152 47 H 4.424730 8.586369 6.822063 3.872558 2.512545 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305622 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802569 10.084116 7.318153 5.417775 42 H 11.087428 12.242475 13.915502 11.560497 9.477030 43 H 9.722762 11.166649 13.133749 11.533043 9.224055 44 H 6.024549 7.103977 9.055540 8.290731 6.096738 45 H 4.825720 5.525507 7.338716 6.660957 4.587034 46 H 5.803486 6.868661 8.445221 6.372332 4.036957 47 H 5.371177 6.958329 8.858518 7.543616 5.157152 48 H 6.700476 8.105885 9.917544 8.081704 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490578 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870751 5.982615 4.904769 4.822386 48 H 3.550469 5.129571 4.542705 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695396492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000004 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 3442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 0.000000445 0.000000188 2 9 0.000000294 0.000001000 0.000000612 3 9 -0.000000254 0.000000565 0.000000019 4 8 -0.000000051 0.000000020 -0.000000100 5 7 0.000000334 -0.000000121 0.000000341 6 7 0.000000762 -0.000000533 0.000000573 7 7 0.000000719 -0.000000581 0.000000697 8 7 -0.000000008 -0.000000014 -0.000000229 9 7 -0.000000410 -0.000001969 -0.000001020 10 6 0.000000701 -0.000000419 0.000000181 11 6 0.000001008 0.000000208 0.000000499 12 6 0.000000320 0.000000071 0.000000360 13 6 0.000000050 0.000000280 0.000000206 14 6 -0.000000102 0.000000532 0.000000110 15 6 -0.000000468 0.000000754 -0.000000124 16 6 -0.000000336 0.000000420 -0.000000029 17 6 -0.000000119 0.000000102 -0.000000105 18 6 -0.000000303 -0.000000181 -0.000000012 19 6 -0.000000603 -0.000001512 -0.000001091 20 6 -0.000000179 -0.000000548 -0.000000388 21 6 -0.000000128 -0.000000777 -0.000000272 22 6 -0.000000072 -0.000001172 -0.000000600 23 6 -0.000000243 -0.000001326 -0.000000657 24 6 -0.000000423 -0.000001078 -0.000000554 25 6 -0.000000283 -0.000000731 -0.000000565 26 6 0.000000024 0.000000564 0.000000254 27 6 -0.000000019 0.000000430 0.000000019 28 6 -0.000000122 0.000000703 0.000000100 29 6 0.000000030 0.000000976 0.000000400 30 6 0.000000195 0.000001092 0.000000497 31 6 0.000000095 0.000000944 0.000000387 32 1 0.000000722 -0.000000945 0.000000343 33 1 0.000000712 0.000000227 0.000000715 34 1 -0.000000147 -0.000000103 -0.000000120 35 1 0.000000006 0.000000810 0.000000274 36 1 -0.000000037 0.000000025 -0.000000061 37 1 -0.000000022 -0.000000645 -0.000000232 38 1 -0.000000144 -0.000001270 -0.000000564 39 1 -0.000000553 -0.000001167 -0.000000887 40 1 -0.000000422 -0.000000538 -0.000000582 41 1 -0.000000199 0.000000199 -0.000000076 42 1 0.000000011 0.000001154 0.000000428 43 1 0.000000265 0.000001348 0.000000696 44 1 0.000000496 0.000000420 0.000000567 45 1 0.000000407 -0.000000007 0.000000367 46 1 -0.000000568 0.000000511 -0.000000308 47 1 -0.000000569 0.000000905 -0.000000174 48 1 -0.000000470 0.000000935 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000573 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 0.000000051 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.00801618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.583876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976219 6.694766 2 9 0 -1.996083 10.814597 2.800342 3 9 0 2.385672 9.362121 -0.037218 4 8 0 1.081142 8.426679 4.478197 5 7 0 1.112116 11.203153 5.091037 6 7 0 2.121022 10.930790 5.943350 7 7 0 2.693681 12.620081 4.554210 8 7 0 -0.489479 7.380937 6.490352 9 7 0 3.765183 4.212911 11.971174 10 6 0 3.042580 11.805244 5.581967 11 6 0 1.470627 12.207265 4.271771 12 6 0 -0.110444 10.433806 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342379 4.378588 15 6 0 -1.365413 7.118364 3.455845 16 6 0 -1.475690 7.893890 5.808074 17 6 0 -2.183919 7.277335 8.050174 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980341 4.693056 11.260705 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115295 6.360950 10.059321 22 6 0 0.815496 5.787392 10.908881 23 6 0 2.015231 5.282804 10.387685 24 6 0 2.268807 5.360818 9.012041 25 6 0 1.328258 5.933733 8.171155 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184631 9.290383 1.977403 28 6 0 1.298766 9.721225 0.664968 29 6 0 0.334483 10.506831 0.054045 30 6 0 -0.784008 10.869552 0.796804 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999155 11.859975 6.084398 33 1 0 0.817761 12.603230 3.506333 34 1 0 0.899802 7.981508 5.328989 35 1 0 -2.211592 8.976515 4.141973 36 1 0 -2.733929 7.069898 8.956928 37 1 0 -1.029191 6.767773 10.479553 38 1 0 0.623811 5.734964 11.975142 39 1 0 3.197298 4.970237 8.609491 40 1 0 1.519207 5.987911 7.105244 41 1 0 1.957971 8.676787 2.422370 42 1 0 0.457837 10.824856 -0.975040 43 1 0 -1.571151 11.482240 0.371396 44 1 0 -0.941234 11.084641 4.838253 45 1 0 -0.252088 10.109416 6.148105 46 1 0 -0.484095 6.498938 3.637846 47 1 0 -2.259493 6.516010 3.635506 48 1 0 -1.365083 7.426623 2.407478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440886 3.880614 5.595565 2.843474 0.000000 6 N 5.929239 5.180980 6.188534 3.081979 1.348521 7 N 7.626375 5.322566 5.638296 4.493404 2.190254 8 N 2.553722 5.260804 7.402754 2.758477 4.374074 9 N 9.342942 12.683793 13.138451 9.005810 10.160636 10 C 7.209983 5.840115 6.162436 4.059587 2.080917 11 C 6.591081 4.015310 5.244001 3.806199 1.344607 12 C 4.083920 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595228 2.956776 5.049505 16 C 1.734742 4.224665 7.157741 2.930841 4.261702 17 C 1.713113 6.333107 9.520158 4.973996 5.918817 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239152 7.971781 9.161682 20 C 3.979761 7.629693 9.468513 4.746036 6.046889 21 C 4.695408 8.721531 10.825985 6.070225 7.045375 22 C 6.069392 9.946164 11.621584 6.956299 7.953977 23 C 6.759371 10.210737 11.200744 6.758588 7.995037 24 C 6.292598 9.301516 9.895108 5.600517 7.130574 25 C 4.977810 7.982462 8.958200 4.462485 6.107424 26 C 5.260607 2.372589 3.623905 2.357200 3.010977 27 C 6.418348 3.621795 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032857 4.671300 29 C 7.834920 3.615025 2.350759 4.945469 5.144013 30 C 6.921817 2.342288 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684373 3.676240 32 H 7.996721 6.915253 6.805644 4.783535 3.123007 33 H 6.773497 3.408130 5.051721 4.296216 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237389 35 H 2.843256 2.285818 6.224883 3.355214 4.111651 36 H 2.447840 7.243669 10.599966 6.037769 6.842586 37 H 4.419285 8.733953 11.357570 6.574324 7.300266 38 H 6.766167 10.809416 12.671117 7.978638 8.805137 39 H 7.118210 9.740326 9.732058 5.787287 7.454980 40 H 4.921870 7.361137 7.946749 3.611213 5.605488 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436251 44 H 4.147557 2.310565 6.148625 3.359228 2.072244 45 H 3.493729 3.840093 6.765682 2.719872 2.043209 46 H 4.204659 4.648917 5.471697 2.621515 5.175837 47 H 3.462399 4.386882 6.570145 3.939622 5.954463 48 H 4.608773 3.468555 4.877587 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428825 0.000000 9 N 9.174302 11.262326 7.627447 0.000000 10 C 1.320809 1.357194 5.733681 9.949253 0.000000 11 C 2.201495 1.321381 5.661940 11.333821 2.085490 12 C 2.431347 3.599748 3.369474 10.035816 3.469843 13 C 3.294099 4.408514 2.965740 10.002559 4.286391 14 C 4.606001 5.890920 2.475703 10.044541 5.723480 15 C 5.733891 6.924705 3.169296 10.357389 6.776255 16 C 4.709288 6.425940 1.304314 8.888203 5.980349 17 C 6.026521 8.034780 2.305407 7.756078 7.342363 18 C 5.239035 7.363628 1.377528 6.858529 6.544690 19 C 8.241481 10.387347 6.482331 1.162447 9.101381 20 C 5.627286 7.864356 2.461130 5.389824 6.850476 21 C 6.544139 8.796210 3.730673 4.829841 7.723937 22 C 7.267423 9.518144 4.875012 3.508291 8.339691 23 C 7.187701 9.398157 5.085758 2.591224 8.166553 24 C 6.361076 8.529342 4.248287 3.509031 7.341304 25 C 5.528306 7.723595 2.867693 4.831146 6.642095 26 C 4.020025 4.364043 4.422004 11.336531 4.649149 27 C 4.392778 4.472589 5.178353 11.502844 4.771727 28 C 5.477269 5.047312 6.527624 12.816202 5.617909 29 C 6.168904 5.503010 7.202512 13.906872 6.291072 30 C 5.910151 5.410800 6.683837 13.779425 6.198070 31 C 4.904462 4.860919 5.358900 12.560476 5.426620 32 H 2.100158 2.150233 6.354087 9.653314 1.081882 33 H 3.230263 2.148814 6.155127 12.277552 3.145609 34 H 3.250704 5.033352 1.907762 8.156675 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896281 8.924540 3.349373 7.712749 8.196457 37 H 6.916045 9.122443 4.071975 5.633673 8.120454 38 H 8.100664 10.332446 5.833657 3.490684 9.141741 39 H 6.617769 8.672891 4.888205 3.492413 7.477108 40 H 5.113143 7.202280 2.520602 5.645556 6.203418 41 H 4.183828 4.542640 4.921150 10.694478 4.576753 42 H 7.116286 6.228517 8.275873 14.908414 7.115926 43 H 6.706930 6.081069 7.445289 14.692667 6.967130 44 H 3.259190 3.956117 4.080556 10.965837 4.116206 45 H 2.519569 4.185868 2.760089 9.209526 3.748490 46 H 5.634119 6.957468 2.985757 9.629467 6.661375 47 H 6.633652 7.914394 3.468601 10.539655 7.738002 48 H 6.077377 6.932101 4.175958 11.318650 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379088 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206681 4.782653 4.811811 3.912256 4.669377 18 C 6.668400 4.379654 4.264191 3.667535 4.343077 19 C 10.372452 8.959369 8.919458 8.913838 9.256540 20 C 7.384574 5.359479 5.276394 4.929843 5.474043 21 C 8.377964 6.405279 6.523201 6.142313 6.763310 22 C 9.257170 7.483818 7.588857 7.339881 7.878807 23 C 9.254683 7.671062 7.620574 7.537463 7.927701 24 C 8.365470 6.824775 6.588367 6.593486 6.867885 25 C 7.388008 5.626397 5.333136 5.231901 5.558180 26 C 3.299394 2.514436 1.523585 2.534723 2.994945 27 C 3.722112 3.582389 2.532631 3.619745 3.661445 28 C 4.383944 4.722565 3.806927 4.766821 4.654217 29 C 4.687378 5.081692 4.350804 5.121834 5.093486 30 C 4.352959 4.392765 3.848346 4.420319 4.634646 31 C 3.662051 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211673 6.627658 7.626976 33 H 1.081165 2.856224 3.584153 4.860728 5.903605 34 H 4.393242 2.660799 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125364 5.740524 5.871102 4.948550 5.668960 37 H 8.624020 6.561620 6.817073 6.309186 7.040485 38 H 10.097015 8.346871 8.551742 8.271210 8.857157 39 H 8.612304 7.279996 6.928631 7.069268 7.210607 40 H 6.834566 5.136151 4.614358 4.607184 4.787178 41 H 4.015229 3.823540 2.724450 3.859961 3.813350 42 H 5.519586 6.129675 5.434664 6.172694 6.057645 43 H 4.999100 5.073584 4.697649 5.095491 5.347856 44 H 2.719975 1.091225 2.188402 2.810803 4.221650 45 H 3.299901 1.091403 2.176379 2.732216 4.175422 46 H 6.066943 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227525 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594633 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513785 7.360892 28 C 6.122769 8.523084 7.898120 11.848199 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088494 31 C 4.527720 6.852623 6.606900 11.480715 7.760638 32 H 6.766100 7.943254 7.057134 8.899262 7.152623 33 H 5.721522 7.617200 7.213857 11.286181 8.078242 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825993 2.737687 2.728292 4.581593 2.162592 38 H 6.863060 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674478 3.407269 40 H 3.779525 4.033441 2.685734 4.591232 2.151710 41 H 4.885279 7.126422 6.265724 9.748410 6.894348 42 H 7.638045 10.050784 9.622582 13.916732 10.609859 43 H 6.514817 8.776123 8.661961 13.615658 9.866205 44 H 3.377438 5.133837 5.001945 9.873145 6.122240 45 H 2.553699 3.920526 3.531731 8.119374 4.475505 46 H 2.763882 4.792071 4.182825 8.565717 5.078429 47 H 2.689415 4.480470 4.393010 9.429881 5.578908 48 H 3.434330 5.703752 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789173 2.410114 1.385624 0.000000 26 C 8.030448 9.070785 9.022837 7.913537 6.703396 27 C 8.694180 9.600964 9.353258 8.130378 7.046296 28 C 10.076948 10.983913 10.711869 9.467194 8.407664 29 C 10.839565 11.846179 11.700406 10.510412 9.369540 30 C 10.323220 11.429824 11.446942 10.351616 9.121679 31 C 8.969774 10.100252 10.178810 9.135863 7.874090 32 H 7.935237 8.383769 8.106381 7.335138 6.827048 33 H 9.098258 10.062473 10.118082 9.212540 8.154959 34 H 5.102222 5.996370 5.841027 4.723036 3.529145 35 H 6.800782 8.069994 8.397526 7.540875 6.166309 36 H 2.928330 4.248924 5.272124 5.286905 4.290650 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245274 9.037407 8.658443 7.383497 6.400735 42 H 11.916881 12.912457 12.737792 11.527233 10.408342 43 H 11.054547 12.213352 12.313456 11.264006 10.001437 44 H 7.089074 8.246179 8.555594 7.777340 6.541459 45 H 5.419162 6.518023 6.812559 6.091488 4.901689 46 H 6.433537 7.420458 7.299722 6.144572 4.914771 47 H 6.773995 7.930222 8.086160 7.123699 5.812324 48 H 7.826130 8.928374 8.927832 7.816198 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619009 5.602835 6.421572 7.185122 7.198488 33 H 3.146045 3.667039 4.075619 4.067768 3.593445 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762015 4.039579 4.996676 5.053268 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335686 9.140630 10.510392 11.159362 10.518571 38 H 10.050191 10.625926 12.011073 12.843947 12.381486 39 H 8.135176 8.166950 9.449431 10.585142 10.568386 40 H 5.882127 6.108438 7.447374 8.458346 8.302508 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164164 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990379 4.928774 4.984974 4.050221 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651558 4.732835 5.438465 5.221469 47 H 4.004153 4.723181 5.635486 5.956696 5.402649 48 H 2.662882 3.187414 3.923982 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021866 4.968814 0.000000 35 H 2.829145 7.117635 4.768027 3.475603 0.000000 36 H 7.850474 8.748182 8.540565 5.215073 5.204980 37 H 9.141747 8.398343 9.278447 5.632271 6.814802 38 H 11.035873 9.143827 10.905568 7.021003 8.938998 39 H 9.430083 7.381569 9.485093 5.010782 8.078679 40 H 7.114300 6.455494 7.563506 2.741017 5.624196 41 H 3.368866 5.263988 4.229895 3.170420 4.520191 42 H 3.389600 7.965430 4.834755 6.929700 6.060201 43 H 2.135722 7.988078 4.097725 6.552745 4.572316 44 H 2.805730 5.153782 2.678467 3.641383 2.557892 45 H 4.104093 4.597998 3.787168 2.554564 3.024514 46 H 4.246283 7.404449 6.242956 2.640673 3.062152 47 H 4.424729 8.586368 6.822054 3.872559 2.512546 48 H 3.062969 7.870795 5.724470 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305601 0.000000 38 H 4.708086 2.456806 0.000000 39 H 6.301487 4.958979 4.305259 0.000000 40 H 4.763255 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802594 10.084134 7.318121 5.417737 42 H 11.087429 12.242502 13.915522 11.560468 9.477000 43 H 9.722766 11.166680 13.133772 11.533018 9.224027 44 H 6.024567 7.104037 9.055584 8.290694 6.096694 45 H 4.825733 5.525569 7.338760 6.660919 4.586982 46 H 5.803481 6.868650 8.445213 6.372349 4.036981 47 H 5.371165 6.958304 8.858498 7.543640 5.157183 48 H 6.700469 8.105880 9.917540 8.081715 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952956 2.522269 0.000000 44 H 4.476566 5.984919 4.528542 0.000000 45 H 4.562662 7.194098 6.082346 1.772483 0.000000 46 H 3.490572 6.393709 6.056788 4.762208 4.403497 47 H 4.891590 6.870748 5.982614 4.904773 4.822385 48 H 3.550468 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696763315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000030 -0.000007 0.000012 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 2856 2396. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 0.000000586 0.000000031 2 9 0.000000296 0.000001002 0.000000573 3 9 -0.000000200 0.000000568 -0.000000036 4 8 -0.000000199 0.000000040 -0.000000052 5 7 0.000000856 0.000000065 0.000000470 6 7 0.000000331 -0.000000458 -0.000000049 7 7 0.000000853 0.000000011 0.000000326 8 7 -0.000000475 0.000000031 -0.000000030 9 7 -0.000000461 -0.000001929 -0.000001063 10 6 0.000000742 -0.000000944 0.000000788 11 6 0.000000346 -0.000000393 0.000000726 12 6 0.000000459 0.000000244 0.000000467 13 6 0.000000066 0.000000422 0.000000054 14 6 -0.000000148 0.000000668 0.000000092 15 6 -0.000000423 0.000000681 -0.000000148 16 6 0.000000334 0.000000145 0.000000135 17 6 0.000000022 0.000000021 0.000000025 18 6 0.000000088 -0.000000155 -0.000000449 19 6 -0.000000244 -0.000001767 -0.000000771 20 6 -0.000000279 -0.000000530 -0.000000327 21 6 -0.000000121 -0.000000722 -0.000000451 22 6 -0.000000217 -0.000001075 -0.000000504 23 6 -0.000000442 -0.000001204 -0.000000754 24 6 -0.000000451 -0.000001065 -0.000000888 25 6 -0.000000378 -0.000000743 -0.000000545 26 6 0.000000059 0.000000559 0.000000202 27 6 -0.000000236 0.000000508 0.000000176 28 6 -0.000000046 0.000000595 0.000000263 29 6 -0.000000011 0.000001041 0.000000298 30 6 0.000000106 0.000001125 0.000000515 31 6 0.000000320 0.000000764 0.000000574 32 1 0.000000891 -0.000000859 0.000000353 33 1 0.000000796 0.000000258 0.000000736 34 1 -0.000000088 -0.000000103 -0.000000176 35 1 -0.000000023 0.000000761 0.000000277 36 1 -0.000000065 0.000000015 0.000000046 37 1 -0.000000005 -0.000000594 -0.000000220 38 1 -0.000000098 -0.000001253 -0.000000518 39 1 -0.000000530 -0.000001226 -0.000000858 40 1 -0.000000459 -0.000000564 -0.000000523 41 1 -0.000000191 0.000000219 -0.000000133 42 1 0.000000022 0.000001164 0.000000388 43 1 0.000000247 0.000001362 0.000000682 44 1 0.000000544 0.000000351 0.000000548 45 1 0.000000394 0.000000034 0.000000286 46 1 -0.000000614 0.000000520 -0.000000319 47 1 -0.000000596 0.000000892 -0.000000171 48 1 -0.000000473 0.000000934 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000067 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.59D-11 DEPred=-1.58D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.06086859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 -0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.681421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976217 6.694763 2 9 0 -1.996083 10.814590 2.800342 3 9 0 2.385684 9.362138 -0.037212 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112108 11.203155 5.091038 6 7 0 2.121025 10.930788 5.943335 7 7 0 2.693652 12.620109 4.554219 8 7 0 -0.489477 7.380928 6.490348 9 7 0 3.765174 4.212899 11.971177 10 6 0 3.042570 11.805257 5.581959 11 6 0 1.470600 12.207286 4.271786 12 6 0 -0.110447 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352717 8.342371 4.378584 15 6 0 -1.365403 7.118356 3.455840 16 6 0 -1.475686 7.893881 5.808070 17 6 0 -2.183915 7.277336 8.050172 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980334 4.693047 11.260706 20 6 0 0.123025 6.437689 8.679481 21 6 0 -0.115273 6.360998 10.059325 22 6 0 0.815516 5.787437 10.908888 23 6 0 2.015226 5.282798 10.387686 24 6 0 2.268782 5.360763 9.012035 25 6 0 1.328236 5.933681 8.171147 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290390 1.977406 28 6 0 1.298774 9.721236 0.664972 29 6 0 0.334490 10.506839 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999150 11.859991 6.084381 33 1 0 0.817721 12.603257 3.506362 34 1 0 0.899807 7.981503 5.328986 35 1 0 -2.211589 8.976503 4.141967 36 1 0 -2.733923 7.069902 8.956929 37 1 0 -1.029149 6.767863 10.479560 38 1 0 0.623848 5.735048 11.975153 39 1 0 3.197255 4.970143 8.609481 40 1 0 1.519168 5.987823 7.105232 41 1 0 1.957980 8.676796 2.422373 42 1 0 0.457845 10.824867 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941241 11.084630 4.838258 45 1 0 -0.252087 10.109407 6.148107 46 1 0 -0.484084 6.498931 3.637844 47 1 0 -2.259482 6.516000 3.635498 48 1 0 -1.365069 7.426616 2.407474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418598 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440877 3.880609 5.595560 2.843478 0.000000 6 N 5.929240 5.180974 6.188510 3.081972 1.348521 7 N 7.626365 5.322556 5.638303 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374079 9 N 9.342941 12.683793 13.138457 9.005813 10.160647 10 C 7.209980 5.840106 6.162420 4.059592 2.080916 11 C 6.591067 4.015301 5.244017 3.806217 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973994 5.918809 18 C 2.540691 6.346387 8.771075 4.069493 5.336439 19 C 8.183347 11.567878 12.239158 7.971785 9.161692 20 C 3.979761 7.629690 9.468514 4.746036 6.046890 21 C 4.695408 8.721512 10.825973 6.070210 7.045341 22 C 6.069393 9.946148 11.621575 6.956287 7.953951 23 C 6.759369 10.210736 11.200748 6.758591 7.995044 24 C 6.292596 9.301529 9.895127 5.600535 7.130614 25 C 4.977808 7.982476 8.958218 4.462507 6.107466 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418347 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921813 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996723 6.915244 6.805618 4.783537 3.123007 33 H 6.773477 3.408121 5.051759 4.296240 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111652 36 H 2.447842 7.243663 10.599966 6.037767 6.842576 37 H 4.419286 8.733920 11.357545 6.574296 7.300203 38 H 6.766169 10.809392 12.671100 7.978618 8.805092 39 H 7.118207 9.740350 9.732090 5.787318 7.455047 40 H 4.921866 7.361165 7.946783 3.611258 5.605566 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436245 44 H 4.147540 2.310566 6.148627 3.359227 2.072242 45 H 3.493721 3.840096 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621515 5.175841 47 H 3.462409 4.386882 6.570149 3.939622 5.954464 48 H 4.608778 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440208 6.428836 0.000000 9 N 9.174318 11.262353 7.627447 0.000000 10 C 1.320809 1.357195 5.733692 9.949279 0.000000 11 C 2.201495 1.321381 5.661948 11.333839 2.085491 12 C 2.431347 3.599747 3.369473 10.035817 3.469843 13 C 3.294092 4.408520 2.965740 10.002561 4.286390 14 C 4.605999 5.890925 2.475703 10.044541 5.723481 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980353 17 C 6.026523 8.034773 2.305407 7.756076 7.342363 18 C 5.239039 7.363631 1.377528 6.858528 6.544697 19 C 8.241496 10.387371 6.482331 1.162447 9.101406 20 C 5.627293 7.864365 2.461130 5.389823 6.850487 21 C 6.544110 8.796177 3.730668 4.829841 7.723907 22 C 7.267401 9.518120 4.875009 3.508292 8.339670 23 C 7.187714 9.398177 5.085758 2.591224 8.166574 24 C 6.361126 8.529405 4.248290 3.509031 7.341367 25 C 5.528357 7.723655 2.867698 4.831146 6.642156 26 C 4.020011 4.364046 4.422004 11.336534 4.649141 27 C 4.392758 4.472597 5.178354 11.502848 4.771716 28 C 5.477247 5.047316 6.527625 12.816207 5.617894 29 C 6.168885 5.503007 7.202513 13.906876 6.291055 30 C 5.910135 5.410793 6.683837 13.779427 6.198055 31 C 4.904450 4.860913 5.358900 12.560478 5.426609 32 H 2.100159 2.150233 6.354100 9.653347 1.081882 33 H 3.230262 2.148814 6.155133 12.277568 3.145610 34 H 3.250704 5.033370 1.907764 8.156678 4.390504 35 H 5.082883 6.124313 3.320606 10.941213 6.138535 36 H 6.896282 8.924529 3.349373 7.712744 8.196456 37 H 6.915986 9.122373 4.071966 5.633674 8.120389 38 H 8.100622 10.332397 5.833653 3.490685 9.141695 39 H 6.617846 8.672990 4.888211 3.492413 7.477206 40 H 5.113231 7.202382 2.520611 5.645557 6.203520 41 H 4.183807 4.542654 4.921152 10.694483 4.576745 42 H 7.116266 6.228513 8.275873 14.908418 7.115907 43 H 6.706917 6.081057 7.445288 14.692669 6.967115 44 H 3.259193 3.956112 4.080551 10.965836 4.116205 45 H 2.519575 4.185867 2.760088 9.209524 3.748492 46 H 5.634113 6.957483 2.985754 9.629464 6.661379 47 H 6.633649 7.914400 3.468600 10.539654 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882676 3.914359 2.559822 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206669 4.782642 4.811807 3.912256 4.669381 18 C 6.668397 4.379646 4.264188 3.667534 4.343078 19 C 10.372468 8.959369 8.919460 8.913838 9.256538 20 C 7.384577 5.359473 5.276392 4.929842 5.474043 21 C 8.377929 6.405247 6.523183 6.142307 6.763315 22 C 9.257143 7.483791 7.588843 7.339876 7.878811 23 C 9.254695 7.671060 7.620574 7.537462 7.927699 24 C 8.365520 6.824798 6.588383 6.593490 6.867877 25 C 7.388058 5.626424 5.333155 5.231905 5.558171 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532630 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350803 5.121835 5.093489 30 C 4.352958 4.392765 3.848346 4.420319 4.634649 31 C 3.662050 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627659 7.626975 33 H 1.081165 2.856222 3.584166 4.860733 5.903619 34 H 4.393258 2.660800 1.921889 2.471306 3.063474 35 H 4.900339 2.736177 2.167519 1.093514 2.153952 36 H 8.125348 5.740513 5.871098 4.948550 5.668965 37 H 8.623950 6.561563 6.817041 6.309174 7.040494 38 H 10.096966 8.346831 8.551720 8.271204 8.857164 39 H 8.612385 7.280038 6.928659 7.069275 7.210595 40 H 6.834654 5.136204 4.614395 4.607193 4.787161 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057649 43 H 4.999095 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810800 4.221648 45 H 3.299897 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707281 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749562 10.282114 6.756335 27 C 4.868423 7.230354 6.545453 10.513789 7.360892 28 C 6.122770 8.523083 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214322 7.959010 12.720562 9.088492 31 C 4.527719 6.852619 6.606897 11.480716 7.760636 32 H 6.766107 7.943258 7.057144 8.899293 7.152639 33 H 5.721520 7.617182 7.213851 11.286194 8.078242 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699564 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825985 2.737695 2.728291 4.581594 2.162591 38 H 6.863055 5.066327 4.646345 2.673804 3.406755 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748415 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609859 43 H 6.514816 8.776119 8.661958 13.615659 9.866203 44 H 3.377431 5.133821 5.001934 9.873142 6.122231 45 H 2.553699 3.920515 3.531722 8.119371 4.475497 46 H 2.763881 4.792075 4.182825 8.565714 5.078429 47 H 2.689416 4.480479 4.393014 9.429881 5.578911 48 H 3.434330 5.703757 5.399355 10.233995 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030431 9.070772 9.022838 7.913553 6.703413 27 C 8.694166 9.600952 9.353260 8.130396 7.046314 28 C 10.076934 10.983902 10.711872 9.467212 8.407681 29 C 10.839550 11.846167 11.700408 10.510428 9.369557 30 C 10.323204 11.429810 11.446943 10.351631 9.121694 31 C 8.969756 10.100238 10.178810 9.135877 7.874106 32 H 7.935212 8.383752 8.106408 7.335209 6.827117 33 H 9.098220 10.062444 10.118091 9.212586 8.155004 34 H 5.102209 5.996359 5.841028 4.723052 3.529165 35 H 6.800775 8.069989 8.397525 7.540880 6.166314 36 H 2.928336 4.248927 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245262 9.037397 8.658447 7.383516 6.400755 42 H 11.916866 12.912445 12.737794 11.527250 10.408359 43 H 11.054530 12.213338 12.313456 11.264020 10.001451 44 H 7.089039 8.246150 8.555589 7.777359 6.541479 45 H 5.419125 6.517993 6.812554 6.091509 4.901714 46 H 6.433543 7.420462 7.299719 6.144561 4.914759 47 H 6.774011 7.930234 8.086159 7.123686 5.812309 48 H 7.826134 8.928376 8.927830 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421549 7.185100 7.198470 33 H 3.146066 3.667072 4.075654 4.067793 3.593457 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335656 9.140602 10.510365 11.159334 10.518540 38 H 10.050170 10.625906 12.011054 12.843927 12.381464 39 H 8.135204 8.166981 9.449462 10.585171 10.568413 40 H 5.882162 6.108474 7.447408 8.458378 8.302538 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928775 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956699 5.402651 48 H 2.662884 3.187415 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021873 4.968833 0.000000 35 H 2.829145 7.117637 4.768024 3.475604 0.000000 36 H 7.850470 8.748186 8.540543 5.215072 5.204980 37 H 9.141715 8.398283 9.278375 5.632246 6.814788 38 H 11.035850 9.143784 10.905518 7.020986 8.938990 39 H 9.430109 7.381678 9.485169 5.010809 8.078688 40 H 7.114330 6.455603 7.563588 2.741061 5.624206 41 H 3.368866 5.263972 4.229931 3.170420 4.520192 42 H 3.389600 7.965405 4.834780 6.929699 6.060201 43 H 2.135722 7.988060 4.097728 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557890 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586369 6.822063 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708094 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763240 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802569 10.084116 7.318154 5.417776 42 H 11.087428 12.242474 13.915502 11.560498 9.477031 43 H 9.722762 11.166648 13.133749 11.533044 9.224055 44 H 6.024550 7.103977 9.055540 8.290731 6.096739 45 H 4.825721 5.525507 7.338716 6.660958 4.587035 46 H 5.803485 6.868660 8.445221 6.372333 4.036958 47 H 5.371176 6.958329 8.858518 7.543617 5.157152 48 H 6.700475 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772483 0.000000 46 H 3.490579 6.393716 6.056793 4.762207 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129571 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695158448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000031 0.000007 -0.000012 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 0.000000438 0.000000231 2 9 0.000000308 0.000000992 0.000000608 3 9 -0.000000239 0.000000559 0.000000010 4 8 -0.000000041 -0.000000019 -0.000000059 5 7 0.000000488 -0.000000297 0.000000520 6 7 0.000000543 -0.000000375 0.000000374 7 7 0.000000976 -0.000000442 0.000000672 8 7 -0.000000064 -0.000000024 -0.000000222 9 7 -0.000000467 -0.000001941 -0.000001074 10 6 0.000000718 -0.000000513 0.000000256 11 6 0.000000754 0.000000051 0.000000591 12 6 0.000000406 0.000000179 0.000000338 13 6 0.000000028 0.000000261 0.000000200 14 6 -0.000000111 0.000000512 0.000000083 15 6 -0.000000485 0.000000788 -0.000000122 16 6 -0.000000266 0.000000419 -0.000000032 17 6 -0.000000153 0.000000086 -0.000000013 18 6 -0.000000243 -0.000000144 -0.000000097 19 6 -0.000000390 -0.000001626 -0.000000895 20 6 -0.000000187 -0.000000565 -0.000000398 21 6 -0.000000140 -0.000000759 -0.000000331 22 6 -0.000000228 -0.000001109 -0.000000541 23 6 -0.000000276 -0.000001313 -0.000000723 24 6 -0.000000395 -0.000001069 -0.000000688 25 6 -0.000000386 -0.000000668 -0.000000568 26 6 0.000000021 0.000000556 0.000000225 27 6 -0.000000035 0.000000428 0.000000035 28 6 -0.000000138 0.000000721 0.000000082 29 6 0.000000051 0.000000972 0.000000392 30 6 0.000000172 0.000001090 0.000000540 31 6 0.000000082 0.000000943 0.000000376 32 1 0.000000707 -0.000000928 0.000000308 33 1 0.000000713 0.000000285 0.000000667 34 1 -0.000000147 -0.000000086 -0.000000136 35 1 0.000000014 0.000000824 0.000000273 36 1 -0.000000051 0.000000033 -0.000000098 37 1 0.000000009 -0.000000658 -0.000000216 38 1 -0.000000124 -0.000001275 -0.000000528 39 1 -0.000000520 -0.000001196 -0.000000876 40 1 -0.000000402 -0.000000560 -0.000000563 41 1 -0.000000197 0.000000198 -0.000000077 42 1 0.000000013 0.000001154 0.000000428 43 1 0.000000269 0.000001347 0.000000689 44 1 0.000000492 0.000000406 0.000000589 45 1 0.000000389 -0.000000021 0.000000344 46 1 -0.000000553 0.000000510 -0.000000304 47 1 -0.000000561 0.000000908 -0.000000175 48 1 -0.000000468 0.000000925 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000570 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 0.000000038 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 5.73D-11 DEPred=-1.68D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.63426714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 -0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 -0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 -0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 -0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 -0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00000 -0.00000 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00000 -0.00000 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04396 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57519 D16 0.53496 -0.00000 0.00000 -0.00001 -0.00001 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12470 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 0.00000 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0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.153021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976218 6.694766 2 9 0 -1.996084 10.814595 2.800342 3 9 0 2.385674 9.362124 -0.037217 4 8 0 1.081143 8.426678 4.478197 5 7 0 1.112115 11.203153 5.091038 6 7 0 2.121022 10.930788 5.943349 7 7 0 2.693677 12.620084 4.554213 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212910 11.971175 10 6 0 3.042578 11.805244 5.581968 11 6 0 1.470624 12.207268 4.271775 12 6 0 -0.110445 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365412 7.118363 3.455844 16 6 0 -1.475689 7.893888 5.808073 17 6 0 -2.183918 7.277335 8.050173 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980340 4.693055 11.260705 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115292 6.360958 10.059321 22 6 0 0.815499 5.787400 10.908882 23 6 0 2.015230 5.282804 10.387686 24 6 0 2.268804 5.360810 9.012040 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999154 11.859976 6.084398 33 1 0 0.817757 12.603234 3.506338 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069899 8.956929 37 1 0 -1.029184 6.767787 10.479553 38 1 0 0.623816 5.734977 11.975144 39 1 0 3.197292 4.970223 8.609489 40 1 0 1.519201 5.987898 7.105242 41 1 0 1.957973 8.676789 2.422370 42 1 0 0.457838 10.824858 -0.975039 43 1 0 -1.571152 11.482240 0.371396 44 1 0 -0.941235 11.084640 4.838253 45 1 0 -0.252089 10.109415 6.148105 46 1 0 -0.484093 6.498937 3.637845 47 1 0 -2.259491 6.516008 3.635505 48 1 0 -1.365082 7.426622 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440884 3.880614 5.595564 2.843474 0.000000 6 N 5.929238 5.180980 6.188531 3.081977 1.348521 7 N 7.626373 5.322566 5.638298 4.493406 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374075 9 N 9.342942 12.683793 13.138452 9.005811 10.160637 10 C 7.209981 5.840115 6.162434 4.059587 2.080916 11 C 6.591078 4.015310 5.244003 3.806201 1.344607 12 C 4.083918 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712596 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567878 12.239154 7.971782 9.161682 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695408 8.721528 10.825983 6.070223 7.045368 22 C 6.069392 9.946161 11.621583 6.956297 7.953972 23 C 6.759371 10.210737 11.200745 6.758589 7.995037 24 C 6.292598 9.301518 9.895112 5.600520 7.130579 25 C 4.977810 7.982465 8.958203 4.462489 6.107429 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621795 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945469 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601526 1.352775 4.066060 3.684373 3.676240 32 H 7.996720 6.915253 6.805641 4.783534 3.123007 33 H 6.773495 3.408131 5.051726 4.296219 2.134982 34 H 4.098490 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243668 10.599966 6.037769 6.842583 37 H 4.419285 8.733948 11.357566 6.574320 7.300256 38 H 6.766167 10.809412 12.671115 7.978635 8.805129 39 H 7.118210 9.740330 9.732063 5.787292 7.454990 40 H 4.921870 7.361142 7.946754 3.611220 5.605499 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147555 2.310565 6.148625 3.359227 2.072243 45 H 3.493727 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462401 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468555 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174303 11.262328 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949254 0.000000 11 C 2.201494 1.321381 5.661941 11.333822 2.085490 12 C 2.431347 3.599747 3.369474 10.035816 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286391 14 C 4.606000 5.890921 2.475703 10.044541 5.723480 15 C 5.733889 6.924706 3.169296 10.357389 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980348 17 C 6.026520 8.034778 2.305407 7.756078 7.342361 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241482 10.387348 6.482331 1.162447 9.101382 20 C 5.627285 7.864356 2.461130 5.389824 6.850475 21 C 6.544133 8.796203 3.730672 4.829841 7.723929 22 C 7.267418 9.518138 4.875012 3.508292 8.339685 23 C 7.187701 9.398158 5.085758 2.591224 8.166553 24 C 6.361082 8.529350 4.248287 3.509031 7.341311 25 C 5.528312 7.723602 2.867694 4.831147 6.642102 26 C 4.020023 4.364045 4.422004 11.336532 4.649149 27 C 4.392775 4.472591 5.178353 11.502845 4.771726 28 C 5.477266 5.047313 6.527624 12.816203 5.617908 29 C 6.168902 5.503012 7.202512 13.906873 6.291071 30 C 5.910149 5.410801 6.683837 13.779425 6.198070 31 C 4.904461 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354087 9.653315 1.081882 33 H 3.230263 2.148814 6.155128 12.277553 3.145609 34 H 3.250703 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896279 8.924537 3.349373 7.712749 8.196455 37 H 6.916034 9.122431 4.071973 5.633673 8.120441 38 H 8.100656 10.332436 5.833657 3.490685 9.141731 39 H 6.617779 8.672904 4.888206 3.492413 7.477120 40 H 5.113155 7.202294 2.520603 5.645557 6.203431 41 H 4.183825 4.542642 4.921151 10.694479 4.576752 42 H 7.116284 6.228519 8.275873 14.908415 7.115925 43 H 6.706929 6.081070 7.445289 14.692667 6.967130 44 H 3.259191 3.956116 4.080556 10.965838 4.116206 45 H 2.519570 4.185868 2.760089 9.209527 3.748490 46 H 5.634117 6.957471 2.985756 9.629467 6.661375 47 H 6.633650 7.914395 3.468601 10.539655 7.738002 48 H 6.077375 6.932103 4.175958 11.318651 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669378 18 C 6.668398 4.379652 4.264191 3.667535 4.343077 19 C 10.372453 8.959370 8.919459 8.913839 9.256540 20 C 7.384574 5.359478 5.276394 4.929843 5.474043 21 C 8.377957 6.405275 6.523198 6.142312 6.763311 22 C 9.257164 7.483814 7.588855 7.339880 7.878808 23 C 9.254683 7.671062 7.620574 7.537463 7.927701 24 C 8.365476 6.824779 6.588370 6.593487 6.867884 25 C 7.388015 5.626402 5.333139 5.231902 5.558179 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350804 5.121834 5.093487 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393243 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668961 37 H 8.624008 6.561611 6.817068 6.309184 7.040486 38 H 10.097006 8.346865 8.551739 8.271209 8.857158 39 H 8.612315 7.280003 6.928636 7.069270 7.210605 40 H 6.834578 5.136159 4.614364 4.607185 4.787176 41 H 4.015232 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214325 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480716 7.760638 32 H 6.766100 7.943252 7.057133 8.899263 7.152623 33 H 5.721522 7.617197 7.213855 11.286182 8.078242 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622581 13.916733 10.609860 43 H 6.514817 8.776123 8.661961 13.615659 9.866205 44 H 3.377438 5.133835 5.001944 9.873145 6.122240 45 H 2.553699 3.920524 3.531729 8.119374 4.475504 46 H 2.763882 4.792071 4.182825 8.565717 5.078430 47 H 2.689415 4.480472 4.393010 9.429882 5.578908 48 H 3.434330 5.703753 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022838 7.913539 6.703399 27 C 8.694178 9.600962 9.353258 8.130381 7.046299 28 C 10.076946 10.983912 10.711870 9.467197 8.407667 29 C 10.839563 11.846177 11.700406 10.510415 9.369543 30 C 10.323218 11.429822 11.446943 10.351618 9.121681 31 C 8.969771 10.100250 10.178811 9.135865 7.874093 32 H 7.935230 8.383763 8.106382 7.335145 6.827056 33 H 9.098251 10.062468 10.118082 9.212546 8.154965 34 H 5.102220 5.996368 5.841027 4.723038 3.529148 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272123 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037406 8.658445 7.383501 6.400738 42 H 11.916879 12.912455 12.737792 11.527236 10.408345 43 H 11.054544 12.213350 12.313456 11.264009 10.001439 44 H 7.089070 8.246175 8.555594 7.777344 6.541462 45 H 5.419157 6.518018 6.812559 6.091492 4.901693 46 H 6.433538 7.420459 7.299722 6.144571 4.914769 47 H 6.773998 7.930224 8.086160 7.123698 5.812322 48 H 7.826131 8.928374 8.927832 7.816198 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421569 7.185121 7.198487 33 H 3.146049 3.667044 4.075625 4.067773 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335682 9.140625 10.510388 11.159358 10.518566 38 H 10.050188 10.625923 12.011071 12.843944 12.381482 39 H 8.135181 8.166955 9.449437 10.585147 10.568391 40 H 5.882133 6.108444 7.447380 8.458351 8.302512 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956697 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117636 4.768028 3.475603 0.000000 36 H 7.850474 8.748180 8.540562 5.215073 5.204980 37 H 9.141742 8.398331 9.278436 5.632267 6.814800 38 H 11.035870 9.143818 10.905560 7.021001 8.938997 39 H 9.430087 7.381582 9.485104 5.010786 8.078681 40 H 7.114304 6.455508 7.563518 2.741024 5.624198 41 H 3.368866 5.263986 4.229899 3.170420 4.520191 42 H 3.389600 7.965428 4.834760 6.929700 6.060201 43 H 2.135722 7.988077 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242960 2.640672 3.062152 47 H 4.424729 8.586367 6.822056 3.872559 2.512546 48 H 3.062969 7.870794 5.724473 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456806 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802590 10.084132 7.318127 5.417743 42 H 11.087429 12.242498 13.915519 11.560473 9.477005 43 H 9.722765 11.166675 13.133768 11.533022 9.224032 44 H 6.024565 7.104029 9.055578 8.290701 6.096701 45 H 4.825731 5.525559 7.338753 6.660926 4.586991 46 H 5.803482 6.868652 8.445214 6.372347 4.036978 47 H 5.371167 6.958308 8.858501 7.543637 5.157179 48 H 6.700470 8.105881 9.917541 8.081714 5.697193 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194098 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056789 4.762208 4.403496 47 H 4.891591 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129568 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696633972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000026 -0.000006 0.000010 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3223 431. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 0.000000534 0.000000081 2 9 0.000000277 0.000001006 0.000000597 3 9 -0.000000236 0.000000571 -0.000000003 4 8 -0.000000133 0.000000043 -0.000000103 5 7 0.000000628 0.000000089 0.000000342 6 7 0.000000628 -0.000000594 0.000000302 7 7 0.000000623 -0.000000302 0.000000492 8 7 -0.000000262 -0.000000001 -0.000000067 9 7 -0.000000438 -0.000001946 -0.000001041 10 6 0.000000737 -0.000000692 0.000000521 11 6 0.000000714 -0.000000037 0.000000559 12 6 0.000000350 0.000000125 0.000000417 13 6 0.000000068 0.000000342 0.000000123 14 6 -0.000000132 0.000000615 0.000000099 15 6 -0.000000434 0.000000701 -0.000000134 16 6 0.000000025 0.000000269 0.000000033 17 6 -0.000000009 0.000000065 -0.000000061 18 6 -0.000000077 -0.000000191 -0.000000235 19 6 -0.000000370 -0.000001683 -0.000000886 20 6 -0.000000236 -0.000000529 -0.000000332 21 6 -0.000000095 -0.000000744 -0.000000404 22 6 -0.000000165 -0.000001098 -0.000000543 23 6 -0.000000412 -0.000001220 -0.000000751 24 6 -0.000000441 -0.000001080 -0.000000779 25 6 -0.000000339 -0.000000760 -0.000000514 26 6 0.000000056 0.000000566 0.000000245 27 6 -0.000000125 0.000000475 0.000000092 28 6 -0.000000075 0.000000635 0.000000200 29 6 0.000000004 0.000001013 0.000000349 30 6 0.000000157 0.000001112 0.000000485 31 6 0.000000220 0.000000851 0.000000488 32 1 0.000000817 -0.000000902 0.000000356 33 1 0.000000776 0.000000220 0.000000767 34 1 -0.000000117 -0.000000106 -0.000000144 35 1 -0.000000017 0.000000780 0.000000281 36 1 -0.000000048 0.000000019 0.000000006 37 1 -0.000000011 -0.000000602 -0.000000220 38 1 -0.000000103 -0.000001255 -0.000000541 39 1 -0.000000549 -0.000001212 -0.000000859 40 1 -0.000000446 -0.000000563 -0.000000561 41 1 -0.000000192 0.000000209 -0.000000109 42 1 0.000000017 0.000001158 0.000000409 43 1 0.000000255 0.000001354 0.000000692 44 1 0.000000518 0.000000389 0.000000541 45 1 0.000000399 0.000000016 0.000000352 46 1 -0.000000597 0.000000516 -0.000000316 47 1 -0.000000588 0.000000899 -0.000000170 48 1 -0.000000471 0.000000942 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000034 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -3.32D-11 DEPred=-1.15D-11 R= 2.88D+00 Trust test= 2.88D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.04807284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.087499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426677 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121026 10.930789 5.943335 7 7 0 2.693653 12.620109 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765174 4.212898 11.971176 10 6 0 3.042571 11.805258 5.581957 11 6 0 1.470601 12.207285 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193666 4.183585 14 6 0 -1.352717 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455841 16 6 0 -1.475686 7.893883 5.808070 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864558 7.032007 7.769079 19 6 0 2.980334 4.693045 11.260706 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360992 10.059325 22 6 0 0.815513 5.787432 10.908887 23 6 0 2.015226 5.282797 10.387686 24 6 0 2.268784 5.360767 9.012036 25 6 0 1.328238 5.933686 8.171148 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184637 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896212 10.438666 2.108270 32 1 0 3.999151 11.859992 6.084379 33 1 0 0.817722 12.603255 3.506359 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029153 6.767853 10.479560 38 1 0 0.623843 5.735037 11.975152 39 1 0 3.197259 4.970151 8.609482 40 1 0 1.519172 5.987832 7.105233 41 1 0 1.957979 8.676795 2.422373 42 1 0 0.457844 10.824865 -0.975035 43 1 0 -1.571149 11.482240 0.371398 44 1 0 -0.941241 11.084630 4.838258 45 1 0 -0.252086 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880609 5.595560 2.843479 0.000000 6 N 5.929241 5.180974 6.188511 3.081973 1.348521 7 N 7.626366 5.322555 5.638302 4.493421 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138457 9.005814 10.160648 10 C 7.209981 5.840106 6.162420 4.059592 2.080916 11 C 6.591067 4.015300 5.244016 3.806216 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595231 2.956774 5.049506 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973994 5.918810 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567878 12.239158 7.971785 9.161693 20 C 3.979761 7.629690 9.468515 4.746037 6.046891 21 C 4.695408 8.721515 10.825975 6.070212 7.045347 22 C 6.069393 9.946150 11.621577 6.956289 7.953956 23 C 6.759370 10.210736 11.200748 6.758591 7.995046 24 C 6.292596 9.301528 9.895125 5.600534 7.130612 25 C 4.977808 7.982475 8.958217 4.462505 6.107464 26 C 5.260604 2.372589 3.623905 2.357199 3.010974 27 C 6.418347 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144007 30 C 6.921814 2.342287 3.607605 4.795734 4.706055 31 C 5.601523 1.352775 4.066060 3.684372 3.676234 32 H 7.996724 6.915243 6.805619 4.783537 3.123007 33 H 6.773478 3.408120 5.051757 4.296239 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237396 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599966 6.037768 6.842578 37 H 4.419286 8.733924 11.357548 6.574299 7.300211 38 H 6.766169 10.809395 12.671102 7.978621 8.805099 39 H 7.118208 9.740348 9.732087 5.787315 7.455042 40 H 4.921866 7.361162 7.946779 3.611254 5.605559 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147541 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471704 2.621514 5.175841 47 H 3.462408 4.386882 6.570148 3.939622 5.954464 48 H 4.608777 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440209 6.428836 0.000000 9 N 9.174321 11.262356 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949282 0.000000 11 C 2.201495 1.321381 5.661948 11.333841 2.085491 12 C 2.431347 3.599747 3.369474 10.035818 3.469843 13 C 3.294093 4.408520 2.965740 10.002561 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723481 15 C 5.733886 6.924712 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026524 8.034774 2.305407 7.756076 7.342365 18 C 5.239041 7.363633 1.377528 6.858528 6.544698 19 C 8.241499 10.387374 6.482331 1.162447 9.101409 20 C 5.627296 7.864367 2.461130 5.389824 6.850489 21 C 6.544117 8.796184 3.730669 4.829841 7.723914 22 C 7.267407 9.518127 4.875009 3.508292 8.339677 23 C 7.187716 9.398180 5.085758 2.591224 8.166576 24 C 6.361124 8.529403 4.248289 3.509031 7.341365 25 C 5.528355 7.723653 2.867697 4.831146 6.642154 26 C 4.020011 4.364045 4.422004 11.336534 4.649140 27 C 4.392758 4.472596 5.178354 11.502849 4.771716 28 C 5.477247 5.047315 6.527625 12.816207 5.617894 29 C 6.168885 5.503006 7.202513 13.906876 6.291055 30 C 5.910136 5.410792 6.683837 13.779428 6.198055 31 C 4.904450 4.860912 5.358900 12.560479 5.426609 32 H 2.100159 2.150233 6.354101 9.653351 1.081882 33 H 3.230263 2.148814 6.155133 12.277569 3.145609 34 H 3.250705 5.033370 1.907764 8.156678 4.390504 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896284 8.924531 3.349372 7.712745 8.196458 37 H 6.915996 9.122383 4.071967 5.633674 8.120400 38 H 8.100631 10.332406 5.833653 3.490685 9.141705 39 H 6.617841 8.672984 4.888210 3.492413 7.477200 40 H 5.113224 7.202374 2.520609 5.645557 6.203512 41 H 4.183808 4.542653 4.921152 10.694483 4.576745 42 H 7.116266 6.228512 8.275873 14.908418 7.115907 43 H 6.706917 6.081056 7.445289 14.692669 6.967114 44 H 3.259193 3.956112 4.080551 10.965836 4.116205 45 H 2.519575 4.185867 2.760088 9.209524 3.748492 46 H 5.634114 6.957482 2.985754 9.629463 6.661379 47 H 6.633650 7.914399 3.468600 10.539653 7.738004 48 H 6.077368 6.932106 4.175956 11.318647 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379096 1.552353 0.000000 14 C 4.787492 2.541780 1.563910 0.000000 15 C 5.882675 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811807 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372470 8.959370 8.919460 8.913838 9.256538 20 C 7.384579 5.359474 5.276393 4.929842 5.474043 21 C 8.377934 6.405251 6.523185 6.142307 6.763314 22 C 9.257149 7.483795 7.588845 7.339877 7.878810 23 C 9.254697 7.671061 7.620575 7.537462 7.927699 24 C 8.365518 6.824796 6.588381 6.593489 6.867877 25 C 7.388055 5.626421 5.333153 5.231905 5.558172 26 C 3.299402 2.514436 1.523585 2.534723 2.994948 27 C 3.722127 3.582388 2.532631 3.619746 3.661448 28 C 4.383956 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584165 4.860732 5.903618 34 H 4.393258 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623959 6.561570 6.817045 6.309176 7.040493 38 H 10.096974 8.346836 8.551723 8.271205 8.857163 39 H 8.612380 7.280034 6.928656 7.069275 7.210596 40 H 6.834647 5.136199 4.614391 4.607192 4.787162 41 H 4.015249 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999094 5.073584 4.697649 5.095491 5.347859 44 H 2.719968 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066957 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707281 3.511177 2.170260 1.092926 48 H 5.862719 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282114 6.756336 27 C 4.868423 7.230354 6.545454 10.513789 7.360892 28 C 6.122770 8.523084 7.898119 11.848203 8.740505 29 C 6.573663 8.983877 8.545985 12.899219 9.539433 30 C 5.869055 8.214323 7.959010 12.720562 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943260 7.057146 8.899297 7.152642 33 H 5.721520 7.617183 7.213852 11.286196 8.078243 34 H 2.424906 4.172535 3.157305 7.094212 3.769956 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406755 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894350 42 H 7.638045 10.050783 9.622581 13.916736 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377431 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920516 3.531723 8.119371 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070773 9.022839 7.913551 6.703412 27 C 8.694168 9.600954 9.353260 8.130394 7.046312 28 C 10.076936 10.983904 10.711872 9.467210 8.407680 29 C 10.839552 11.846168 11.700408 10.510427 9.369555 30 C 10.323206 11.429812 11.446943 10.351630 9.121693 31 C 8.969758 10.100240 10.178811 9.135876 7.874104 32 H 7.935219 8.383759 8.106411 7.335207 6.827114 33 H 9.098226 10.062449 10.118092 9.212583 8.155001 34 H 5.102210 5.996361 5.841029 4.723051 3.529163 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383515 6.400753 42 H 11.916868 12.912447 12.737794 11.527249 10.408357 43 H 11.054532 12.213340 12.313456 11.264019 10.001450 44 H 7.089042 8.246153 8.555590 7.777357 6.541477 45 H 5.419130 6.517996 6.812555 6.091507 4.901712 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930232 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618998 5.602818 6.421549 7.185099 7.198469 33 H 3.146065 3.667071 4.075652 4.067791 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024418 9.210165 37 H 8.335660 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843929 12.381466 39 H 8.135202 8.166978 9.449459 10.585169 10.568411 40 H 5.882158 6.108470 7.447405 8.458374 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431130 46 H 3.321365 3.651564 4.732842 5.438471 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402651 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464842 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021874 4.968833 0.000000 35 H 2.829145 7.117637 4.768024 3.475604 0.000000 36 H 7.850470 8.748188 8.540545 5.215072 5.204980 37 H 9.141719 8.398294 9.278383 5.632249 6.814790 38 H 11.035853 9.143795 10.905525 7.020989 8.938991 39 H 9.430107 7.381672 9.485164 5.010806 8.078687 40 H 7.114327 6.455595 7.563581 2.741057 5.624205 41 H 3.368866 5.263973 4.229930 3.170420 4.520192 42 H 3.389600 7.965404 4.834778 6.929699 6.060201 43 H 2.135722 7.988059 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557890 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242976 2.640670 3.062152 47 H 4.424730 8.586369 6.822062 3.872558 2.512545 48 H 3.062972 7.870789 5.724485 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203443 8.802572 10.084119 7.318152 5.417772 42 H 11.087428 12.242478 13.915505 11.560495 9.477028 43 H 9.722762 11.166652 13.133752 11.533041 9.224052 44 H 6.024550 7.103983 9.055545 8.290728 6.096734 45 H 4.825722 5.525514 7.338721 6.660954 4.587029 46 H 5.803485 6.868659 8.445220 6.372334 4.036960 47 H 5.371175 6.958326 8.858515 7.543619 5.157155 48 H 6.700474 8.105884 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393715 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694700126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000021 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000000461 0.000000204 2 9 0.000000319 0.000000991 0.000000600 3 9 -0.000000229 0.000000558 -0.000000001 4 8 -0.000000069 -0.000000002 -0.000000050 5 7 0.000000538 -0.000000262 0.000000529 6 7 0.000000469 -0.000000344 0.000000281 7 7 0.000001001 -0.000000336 0.000000580 8 7 -0.000000127 -0.000000024 -0.000000173 9 7 -0.000000509 -0.000001914 -0.000001111 10 6 0.000000695 -0.000000616 0.000000362 11 6 0.000000680 -0.000000064 0.000000642 12 6 0.000000439 0.000000195 0.000000362 13 6 0.000000030 0.000000320 0.000000178 14 6 -0.000000107 0.000000537 0.000000082 15 6 -0.000000478 0.000000766 -0.000000129 16 6 -0.000000177 0.000000354 0.000000040 17 6 -0.000000095 0.000000062 -0.000000021 18 6 -0.000000181 -0.000000131 -0.000000188 19 6 -0.000000149 -0.000001777 -0.000000677 20 6 -0.000000204 -0.000000556 -0.000000399 21 6 -0.000000146 -0.000000752 -0.000000390 22 6 -0.000000370 -0.000001048 -0.000000485 23 6 -0.000000373 -0.000001254 -0.000000793 24 6 -0.000000382 -0.000001048 -0.000000872 25 6 -0.000000428 -0.000000650 -0.000000575 26 6 0.000000021 0.000000552 0.000000218 27 6 -0.000000076 0.000000439 0.000000073 28 6 -0.000000120 0.000000701 0.000000103 29 6 0.000000038 0.000000983 0.000000373 30 6 0.000000158 0.000001095 0.000000544 31 6 0.000000123 0.000000909 0.000000412 32 1 0.000000759 -0.000000911 0.000000326 33 1 0.000000722 0.000000283 0.000000665 34 1 -0.000000135 -0.000000094 -0.000000139 35 1 0.000000010 0.000000815 0.000000270 36 1 -0.000000065 0.000000032 -0.000000069 37 1 0.000000006 -0.000000670 -0.000000216 38 1 -0.000000115 -0.000001297 -0.000000506 39 1 -0.000000490 -0.000001196 -0.000000863 40 1 -0.000000399 -0.000000551 -0.000000535 41 1 -0.000000200 0.000000203 -0.000000084 42 1 0.000000014 0.000001157 0.000000417 43 1 0.000000265 0.000001351 0.000000686 44 1 0.000000503 0.000000399 0.000000588 45 1 0.000000397 -0.000000011 0.000000308 46 1 -0.000000566 0.000000514 -0.000000306 47 1 -0.000000568 0.000000902 -0.000000175 48 1 -0.000000469 0.000000925 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000048 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 9.09D-12 DEPred=-9.09D-12 R=-1.00D+00 Trust test=-1.00D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.89991303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 -0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 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2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 -0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13985 D85 0.00620 0.00000 0.00000 -0.00000 -0.00000 0.00620 D86 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 -0.00000 -0.00000 -3.11731 D88 0.01504 -0.00000 0.00000 -0.00000 -0.00000 0.01504 D89 3.13884 -0.00000 0.00000 -0.00000 -0.00000 3.13884 D90 0.00066 -0.00000 0.00000 -0.00000 -0.00000 0.00066 D91 0.00646 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D92 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D93 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D94 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D98 -3.13311 -0.00000 0.00000 0.00000 0.00000 -3.13311 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D101 -3.12661 -0.00000 0.00000 0.00000 0.00000 -3.12661 D102 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.295565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976218 6.694767 2 9 0 -1.996084 10.814599 2.800342 3 9 0 2.385668 9.362116 -0.037221 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112120 11.203152 5.091037 6 7 0 2.121021 10.930789 5.943354 7 7 0 2.693690 12.620072 4.554208 8 7 0 -0.489480 7.380939 6.490353 9 7 0 3.765185 4.212915 11.971175 10 6 0 3.042583 11.805238 5.581971 11 6 0 1.470636 12.207259 4.271768 12 6 0 -0.110443 10.433808 5.115694 13 6 0 -0.055381 9.193671 4.183585 14 6 0 -1.352722 8.342382 4.378589 15 6 0 -1.365417 7.118367 3.455846 16 6 0 -1.475690 7.893892 5.808076 17 6 0 -2.183920 7.277333 8.050174 18 6 0 -0.864560 7.032010 7.769082 19 6 0 2.980343 4.693059 11.260706 20 6 0 0.123024 6.437692 8.679483 21 6 0 -0.115302 6.360936 10.059319 22 6 0 0.815489 5.787379 10.908880 23 6 0 2.015232 5.282807 10.387686 24 6 0 2.268815 5.360835 9.012043 25 6 0 1.328266 5.933750 8.171157 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184628 9.290381 1.977402 28 6 0 1.298763 9.721222 0.664966 29 6 0 0.334480 10.506829 0.054043 30 6 0 -0.784010 10.869552 0.796803 31 6 0 -0.896216 10.438668 2.108268 32 1 0 3.999157 11.859969 6.084404 33 1 0 0.817774 12.603223 3.506326 34 1 0 0.899802 7.981510 5.328989 35 1 0 -2.211593 8.976518 4.141975 36 1 0 -2.733930 7.069896 8.956928 37 1 0 -1.029205 6.767745 10.479550 38 1 0 0.623798 5.734938 11.975139 39 1 0 3.197312 4.970267 8.609495 40 1 0 1.519220 5.987939 7.105248 41 1 0 1.957968 8.676785 2.422369 42 1 0 0.457833 10.824852 -0.975042 43 1 0 -1.571153 11.482240 0.371395 44 1 0 -0.941231 11.084645 4.838251 45 1 0 -0.252089 10.109420 6.148104 46 1 0 -0.484098 6.498940 3.637846 47 1 0 -2.259496 6.516013 3.635509 48 1 0 -1.365088 7.426625 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792268 0.000000 5 N 5.440888 3.880616 5.595566 2.843471 0.000000 6 N 5.929239 5.180982 6.188541 3.081980 1.348521 7 N 7.626378 5.322571 5.638295 4.493399 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374073 9 N 9.342943 12.683794 13.138452 9.005811 10.160633 10 C 7.209983 5.840119 6.162442 4.059585 2.080916 11 C 6.591085 4.015313 5.243997 3.806193 1.344607 12 C 4.083923 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712593 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333108 9.520157 4.973996 5.918819 18 C 2.540691 6.346392 8.771074 4.069494 5.336442 19 C 8.183349 11.567879 12.239153 7.971782 9.161680 20 C 3.979761 7.629693 9.468513 4.746036 6.046888 21 C 4.695407 8.721536 10.825989 6.070230 7.045384 22 C 6.069392 9.946168 11.621589 6.956304 7.953985 23 C 6.759371 10.210738 11.200744 6.758589 7.995035 24 C 6.292599 9.301512 9.895104 5.600512 7.130561 25 C 4.977811 7.982458 8.958195 4.462480 6.107410 26 C 5.260607 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588037 4.075698 1.342902 4.032857 4.671302 29 C 7.834920 3.615025 2.350759 4.945469 5.144016 30 C 6.921818 2.342287 3.607605 4.795735 4.706064 31 C 5.601528 1.352774 4.066060 3.684373 3.676242 32 H 7.996721 6.915257 6.805652 4.783534 3.123007 33 H 6.773504 3.408135 5.051711 4.296209 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237387 35 H 2.843255 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243671 10.599965 6.037770 6.842588 37 H 4.419283 8.733963 11.357578 6.574333 7.300285 38 H 6.766166 10.809423 12.671124 7.978645 8.805151 39 H 7.118211 9.740320 9.732050 5.787278 7.454959 40 H 4.921872 7.361129 7.946739 3.611200 5.605463 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112979 43 H 7.363316 2.554622 4.507585 5.765148 5.436254 44 H 4.147564 2.310565 6.148624 3.359227 2.072244 45 H 3.493731 3.840092 6.765682 2.719872 2.043209 46 H 4.204657 4.648916 5.471695 2.621516 5.175836 47 H 3.462396 4.386882 6.570144 3.939623 5.954463 48 H 4.608771 3.468553 4.877587 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440198 6.428821 0.000000 9 N 9.174297 11.262318 7.627448 0.000000 10 C 1.320809 1.357195 5.733676 9.949244 0.000000 11 C 2.201495 1.321381 5.661938 11.333815 2.085491 12 C 2.431346 3.599747 3.369475 10.035817 3.469843 13 C 3.294100 4.408512 2.965740 10.002560 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169297 10.357391 6.776255 16 C 4.709286 6.425939 1.304314 8.888203 5.980346 17 C 6.026520 8.034781 2.305407 7.756079 7.342362 18 C 5.239032 7.363627 1.377528 6.858530 6.544687 19 C 8.241476 10.387339 6.482332 1.162447 9.101373 20 C 5.627283 7.864352 2.461130 5.389825 6.850471 21 C 6.544148 8.796219 3.730674 4.829842 7.723944 22 C 7.267429 9.518151 4.875013 3.508292 8.339696 23 C 7.187696 9.398151 5.085759 2.591224 8.166545 24 C 6.361060 8.529322 4.248286 3.509032 7.341283 25 C 5.528288 7.723575 2.867692 4.831147 6.642074 26 C 4.020029 4.364044 4.422004 11.336532 4.649152 27 C 4.392783 4.472588 5.178353 11.502845 4.771731 28 C 5.477275 5.047313 6.527624 12.816203 5.617915 29 C 6.168910 5.503014 7.202512 13.906873 6.291079 30 C 5.910156 5.410805 6.683837 13.779426 6.198076 31 C 4.904466 4.860923 5.358900 12.560477 5.426625 32 H 2.100158 2.150233 6.354082 9.653303 1.081882 33 H 3.230262 2.148814 6.155126 12.277548 3.145609 34 H 3.250702 5.033347 1.907762 8.156676 4.390490 35 H 5.082881 6.124314 3.320606 10.941214 6.138535 36 H 6.896280 8.924542 3.349373 7.712751 8.196457 37 H 6.916063 9.122464 4.071977 5.633673 8.120472 38 H 8.100677 10.332460 5.833659 3.490685 9.141754 39 H 6.617743 8.672860 4.888204 3.492414 7.477076 40 H 5.113113 7.202248 2.520599 5.645557 6.203384 41 H 4.183833 4.542636 4.921150 10.694479 4.576756 42 H 7.116293 6.228522 8.275873 14.908415 7.115933 43 H 6.706935 6.081075 7.445289 14.692668 6.967136 44 H 3.259189 3.956118 4.080559 10.965840 4.116206 45 H 2.519567 4.185868 2.760089 9.209529 3.748489 46 H 5.634119 6.957465 2.985758 9.629470 6.661374 47 H 6.633651 7.914392 3.468601 10.539657 7.738001 48 H 6.077379 6.932101 4.175959 11.318653 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206684 4.782657 4.811812 3.912256 4.669375 18 C 6.668399 4.379656 4.264192 3.667535 4.343077 19 C 10.372448 8.959371 8.919459 8.913839 9.256542 20 C 7.384573 5.359481 5.276395 4.929843 5.474043 21 C 8.377974 6.405290 6.523207 6.142314 6.763308 22 C 9.257178 7.483826 7.588862 7.339882 7.878806 23 C 9.254679 7.671063 7.620575 7.537464 7.927703 24 C 8.365454 6.824768 6.588363 6.593485 6.867888 25 C 7.387992 5.626390 5.333132 5.231900 5.558183 26 C 3.299393 2.514436 1.523585 2.534722 2.994945 27 C 3.722109 3.582389 2.532631 3.619745 3.661444 28 C 4.383942 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081693 4.350804 5.121834 5.093485 30 C 4.352961 4.392765 3.848346 4.420318 4.634645 31 C 3.662053 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393236 2.660799 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740528 5.871103 4.948549 5.668958 37 H 8.624040 6.561637 6.817083 6.309188 7.040482 38 H 10.097029 8.346884 8.551750 8.271212 8.857155 39 H 8.612278 7.279984 6.928624 7.069267 7.210612 40 H 6.834539 5.136135 4.614347 4.607182 4.787184 41 H 4.015224 3.823540 2.724450 3.859961 3.813349 42 H 5.519586 6.129676 5.434664 6.172693 6.057644 43 H 4.999104 5.073584 4.697649 5.095491 5.347855 44 H 2.719976 1.091225 2.188402 2.810804 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066939 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227379 0.000000 21 C 4.719500 3.025826 2.501382 3.715934 1.402369 22 C 5.975375 4.403251 3.772268 2.451104 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942166 3.762422 2.451261 2.423766 25 C 4.157942 3.762353 2.485222 3.716717 1.401771 26 C 3.860734 6.240694 5.749565 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899217 9.539434 30 C 5.869056 8.214327 7.959013 12.720561 9.088494 31 C 4.527720 6.852624 6.606900 11.480716 7.760639 32 H 6.766098 7.943251 7.057129 8.899251 7.152617 33 H 5.721523 7.617205 7.213858 11.286177 8.078242 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796966 5.699565 36 H 3.489615 1.080623 2.215165 6.603761 2.939191 37 H 4.825995 2.737684 2.728292 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407270 40 H 3.779524 4.033444 2.685734 4.591233 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916733 10.609860 43 H 6.514817 8.776124 8.661962 13.615659 9.866206 44 H 3.377442 5.133843 5.001949 9.873147 6.122244 45 H 2.553700 3.920530 3.531733 8.119376 4.475508 46 H 2.763882 4.792069 4.182825 8.565720 5.078430 47 H 2.689414 4.480467 4.393008 9.429883 5.578907 48 H 3.434330 5.703751 5.399354 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414856 2.789174 2.410114 1.385624 0.000000 26 C 8.030453 9.070789 9.022838 7.913532 6.703391 27 C 8.694185 9.600968 9.353258 8.130374 7.046291 28 C 10.076953 10.983918 10.711870 9.467190 8.407659 29 C 10.839570 11.846183 11.700406 10.510408 9.369536 30 C 10.323225 11.429828 11.446943 10.351612 9.121674 31 C 8.969779 10.100257 10.178811 9.135859 7.874086 32 H 7.935244 8.383774 8.106371 7.335114 6.827025 33 H 9.098269 10.062482 10.118079 9.212526 8.154945 34 H 5.102227 5.996374 5.841028 4.723032 3.529139 35 H 6.800783 8.069995 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286907 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142666 1.084233 41 H 8.245279 9.037411 8.658444 7.383493 6.400730 42 H 11.916885 12.912461 12.737792 11.527229 10.408338 43 H 11.054552 12.213357 12.313456 11.264003 10.001433 44 H 7.089086 8.246189 8.555597 7.777335 6.541453 45 H 5.419174 6.518032 6.812561 6.091483 4.901682 46 H 6.433535 7.420457 7.299724 6.144576 4.914775 47 H 6.773991 7.930218 8.086161 7.123704 5.812329 48 H 7.826129 8.928373 8.927834 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619013 5.602841 6.421579 7.185131 7.198495 33 H 3.146040 3.667030 4.075611 4.067763 3.593444 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335695 9.140638 10.510400 11.159371 10.518579 38 H 10.050198 10.625933 12.011080 12.843954 12.381493 39 H 8.135168 8.166942 9.449424 10.585135 10.568379 40 H 5.882117 6.108428 7.447365 8.458337 8.302499 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651557 4.732833 5.438463 5.221467 47 H 4.004152 4.723180 5.635486 5.956695 5.402648 48 H 2.662882 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464861 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431292 5.021862 4.968809 0.000000 35 H 2.829145 7.117635 4.768029 3.475603 0.000000 36 H 7.850475 8.748180 8.540572 5.215073 5.204980 37 H 9.141756 8.398361 9.278468 5.632279 6.814805 38 H 11.035880 9.143840 10.905584 7.021009 8.939000 39 H 9.430076 7.381533 9.485070 5.010774 8.078677 40 H 7.114291 6.455459 7.563481 2.741004 5.624194 41 H 3.368866 5.263992 4.229885 3.170420 4.520191 42 H 3.389600 7.965439 4.834751 6.929700 6.060202 43 H 2.135722 7.988086 4.097727 6.552744 4.572316 44 H 2.805729 5.153782 2.678470 3.641383 2.557893 45 H 4.104092 4.597996 3.787169 2.554564 3.024512 46 H 4.246281 7.404449 6.242951 2.640674 3.062152 47 H 4.424729 8.586367 6.822053 3.872560 2.512546 48 H 3.062968 7.870797 5.724466 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305593 0.000000 38 H 4.708083 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763259 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802602 10.084141 7.318113 5.417726 42 H 11.087429 12.242511 13.915529 11.560461 9.476991 43 H 9.722767 11.166689 13.133779 11.533011 9.224019 44 H 6.024573 7.104056 9.055598 8.290684 6.096680 45 H 4.825737 5.525588 7.338774 6.660908 4.586967 46 H 5.803479 6.868647 8.445211 6.372356 4.036990 47 H 5.371162 6.958296 8.858492 7.543648 5.157194 48 H 6.700467 8.105878 9.917539 8.081719 5.697200 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393707 6.056786 4.762209 4.403497 47 H 4.891590 6.870747 5.982613 4.904774 4.822384 48 H 3.550468 5.129566 4.542699 4.412416 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696810402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000035 -0.000008 0.000015 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2842 2413. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 0.000000528 0.000000072 2 9 0.000000259 0.000001013 0.000000599 3 9 -0.000000238 0.000000575 -0.000000003 4 8 -0.000000137 0.000000027 -0.000000106 5 7 0.000000524 0.000000086 0.000000298 6 7 0.000000728 -0.000000640 0.000000330 7 7 0.000000600 -0.000000362 0.000000582 8 7 -0.000000315 0.000000041 -0.000000141 9 7 -0.000000432 -0.000001943 -0.000001035 10 6 0.000000753 -0.000000604 0.000000458 11 6 0.000000821 0.000000026 0.000000555 12 6 0.000000300 0.000000084 0.000000437 13 6 0.000000068 0.000000318 0.000000116 14 6 -0.000000145 0.000000645 0.000000115 15 6 -0.000000415 0.000000692 -0.000000133 16 6 0.000000137 0.000000268 -0.000000018 17 6 -0.000000057 0.000000068 -0.000000027 18 6 -0.000000111 -0.000000200 -0.000000188 19 6 -0.000000502 -0.000001617 -0.000001007 20 6 -0.000000220 -0.000000552 -0.000000277 21 6 -0.000000100 -0.000000738 -0.000000409 22 6 -0.000000035 -0.000001153 -0.000000579 23 6 -0.000000389 -0.000001232 -0.000000709 24 6 -0.000000451 -0.000001097 -0.000000664 25 6 -0.000000316 -0.000000780 -0.000000507 26 6 0.000000048 0.000000584 0.000000253 27 6 -0.000000119 0.000000481 0.000000073 28 6 -0.000000072 0.000000626 0.000000225 29 6 -0.000000003 0.000001021 0.000000350 30 6 0.000000167 0.000001112 0.000000461 31 6 0.000000240 0.000000843 0.000000499 32 1 0.000000775 -0.000000911 0.000000337 33 1 0.000000750 0.000000213 0.000000760 34 1 -0.000000112 -0.000000097 -0.000000151 35 1 -0.000000025 0.000000773 0.000000282 36 1 -0.000000020 0.000000018 0.000000001 37 1 -0.000000007 -0.000000581 -0.000000221 38 1 -0.000000099 -0.000001240 -0.000000547 39 1 -0.000000563 -0.000001220 -0.000000860 40 1 -0.000000460 -0.000000566 -0.000000579 41 1 -0.000000184 0.000000208 -0.000000114 42 1 0.000000018 0.000001156 0.000000413 43 1 0.000000252 0.000001353 0.000000696 44 1 0.000000518 0.000000393 0.000000518 45 1 0.000000392 0.000000020 0.000000381 46 1 -0.000000603 0.000000514 -0.000000319 47 1 -0.000000591 0.000000903 -0.000000167 48 1 -0.000000471 0.000000945 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000050 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.00D-11 DEPred=-2.30D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.54010492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 -0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00001 0.00001 3.11758 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00001 0.00001 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10827 -0.00000 0.00000 -0.00001 -0.00001 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00001 -0.00001 0.04395 D14 -1.56239 0.00000 0.00000 0.00002 0.00002 -1.56237 D15 2.57519 0.00000 0.00000 0.00002 0.00002 2.57521 D16 0.53494 0.00000 0.00000 0.00002 0.00002 0.53496 D17 1.53883 0.00000 0.00000 0.00002 0.00002 1.53886 D18 -0.60678 0.00000 0.00000 0.00003 0.00003 -0.60675 D19 -2.64703 0.00000 0.00000 0.00003 0.00003 -2.64700 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00001 -0.00001 -3.12469 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.650026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996082 10.814590 2.800342 3 9 0 2.385684 9.362137 -0.037212 4 8 0 1.081147 8.426676 4.478197 5 7 0 1.112108 11.203157 5.091037 6 7 0 2.121028 10.930789 5.943331 7 7 0 2.693649 12.620114 4.554215 8 7 0 -0.489477 7.380928 6.490349 9 7 0 3.765172 4.212895 11.971177 10 6 0 3.042570 11.805261 5.581954 11 6 0 1.470597 12.207288 4.271785 12 6 0 -0.110446 10.433799 5.115698 13 6 0 -0.055376 9.193665 4.183585 14 6 0 -1.352716 8.342371 4.378585 15 6 0 -1.365402 7.118356 3.455841 16 6 0 -1.475686 7.893882 5.808070 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980333 4.693043 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115274 6.360995 10.059326 22 6 0 0.815514 5.787434 10.908888 23 6 0 2.015225 5.282796 10.387687 24 6 0 2.268782 5.360763 9.012036 25 6 0 1.328237 5.933682 8.171148 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298775 9.721235 0.664972 29 6 0 0.334490 10.506839 0.054049 30 6 0 -0.784003 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859995 6.084373 33 1 0 0.817716 12.603259 3.506362 34 1 0 0.899808 7.981503 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733923 7.069902 8.956929 37 1 0 -1.029150 6.767860 10.479560 38 1 0 0.623846 5.735042 11.975154 39 1 0 3.197255 4.970143 8.609482 40 1 0 1.519169 5.987825 7.105233 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941241 11.084629 4.838259 45 1 0 -0.252084 10.109407 6.148108 46 1 0 -0.484084 6.498931 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365068 7.426615 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880607 5.595559 2.843480 0.000000 6 N 5.929243 5.180973 6.188507 3.081973 1.348521 7 N 7.626366 5.322552 5.638303 4.493424 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374081 9 N 9.342941 12.683795 13.138458 9.005815 10.160652 10 C 7.209982 5.840104 6.162417 4.059593 2.080916 11 C 6.591066 4.015298 5.244018 3.806220 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002772 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161696 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721513 10.825974 6.070211 7.045346 22 C 6.069393 9.946150 11.621577 6.956289 7.953956 23 C 6.759369 10.210736 11.200749 6.758592 7.995048 24 C 6.292596 9.301529 9.895127 5.600536 7.130617 25 C 4.977808 7.982476 8.958219 4.462507 6.107468 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418347 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834917 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706053 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996726 6.915241 6.805614 4.783538 3.123007 33 H 6.773475 3.408117 5.051763 4.296243 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243663 10.599967 6.037768 6.842578 37 H 4.419286 8.733921 11.357547 6.574298 7.300208 38 H 6.766169 10.809394 12.671102 7.978620 8.805098 39 H 7.118207 9.740350 9.732090 5.787318 7.455049 40 H 4.921865 7.361164 7.946782 3.611257 5.605566 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147539 2.310566 6.148628 3.359227 2.072242 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648921 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608778 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428839 0.000000 9 N 9.174325 11.262362 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949289 0.000000 11 C 2.201495 1.321381 5.661949 11.333845 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408521 2.965741 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709294 6.425945 1.304314 8.888202 5.980355 17 C 6.026527 8.034775 2.305407 7.756076 7.342367 18 C 5.239043 7.363635 1.377528 6.858528 6.544701 19 C 8.241503 10.387380 6.482331 1.162447 9.101415 20 C 5.627299 7.864370 2.461130 5.389824 6.850493 21 C 6.544118 8.796184 3.730669 4.829842 7.723916 22 C 7.267408 9.518128 4.875009 3.508292 8.339679 23 C 7.187720 9.398185 5.085758 2.591224 8.166582 24 C 6.361130 8.529411 4.248290 3.509031 7.341374 25 C 5.528361 7.723660 2.867698 4.831147 6.642162 26 C 4.020009 4.364045 4.422004 11.336535 4.649139 27 C 4.392755 4.472597 5.178354 11.502850 4.771714 28 C 5.477244 5.047315 6.527625 12.816208 5.617891 29 C 6.168881 5.503005 7.202513 13.906878 6.291052 30 C 5.910133 5.410789 6.683837 13.779429 6.198052 31 C 4.904448 4.860911 5.358900 12.560479 5.426606 32 H 2.100159 2.150233 6.354104 9.653359 1.081882 33 H 3.230263 2.148814 6.155134 12.277573 3.145609 34 H 3.250705 5.033373 1.907764 8.156679 4.390506 35 H 5.082884 6.124312 3.320606 10.941213 6.138535 36 H 6.896287 8.924532 3.349372 7.712744 8.196460 37 H 6.915994 9.122380 4.071966 5.633675 8.120399 38 H 8.100631 10.332406 5.833653 3.490685 9.141706 39 H 6.617849 8.672996 4.888211 3.492413 7.477211 40 H 5.113232 7.202385 2.520610 5.645557 6.203522 41 H 4.183805 4.542656 4.921153 10.694485 4.576744 42 H 7.116262 6.228510 8.275874 14.908420 7.115903 43 H 6.706914 6.081053 7.445289 14.692670 6.967110 44 H 3.259193 3.956111 4.080550 10.965837 4.116205 45 H 2.519576 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957485 2.985754 9.629463 6.661380 47 H 6.633650 7.914400 3.468600 10.539653 7.738005 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206670 4.782643 4.811807 3.912256 4.669381 18 C 6.668400 4.379647 4.264189 3.667534 4.343078 19 C 10.372474 8.959371 8.919461 8.913839 9.256538 20 C 7.384581 5.359474 5.276393 4.929842 5.474043 21 C 8.377933 6.405249 6.523184 6.142307 6.763315 22 C 9.257149 7.483793 7.588844 7.339877 7.878811 23 C 9.254700 7.671061 7.620575 7.537462 7.927699 24 C 8.365524 6.824798 6.588383 6.593490 6.867877 25 C 7.388061 5.626423 5.333154 5.231905 5.558171 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662048 3.108387 2.562023 3.123648 3.613938 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063474 35 H 4.900338 2.736176 2.167520 1.093514 2.153952 36 H 8.125350 5.740513 5.871098 4.948550 5.668965 37 H 8.623955 6.561566 6.817043 6.309175 7.040493 38 H 10.096972 8.346833 8.551722 8.271204 8.857164 39 H 8.612389 7.280038 6.928659 7.069275 7.210595 40 H 6.834655 5.136203 4.614394 4.607192 4.787161 41 H 4.015252 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942160 3.762421 2.451260 2.423765 25 C 4.157945 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240690 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766110 7.943264 7.057150 8.899305 7.152647 33 H 5.721520 7.617182 7.213852 11.286199 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737695 2.728291 4.581594 2.162591 38 H 6.863056 5.066327 4.646345 2.673804 3.406756 39 H 6.183246 5.881578 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377430 5.133820 5.001933 9.873143 6.122231 45 H 2.553699 3.920516 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480479 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030432 9.070773 9.022839 7.913553 6.703413 27 C 8.694167 9.600954 9.353261 8.130396 7.046314 28 C 10.076936 10.983904 10.711873 9.467212 8.407682 29 C 10.839551 11.846168 11.700409 10.510429 9.369557 30 C 10.323205 11.429811 11.446944 10.351631 9.121694 31 C 8.969757 10.100239 10.178811 9.135878 7.874106 32 H 7.935222 8.383763 8.106419 7.335217 6.827123 33 H 9.098224 10.062449 10.118095 9.212589 8.155006 34 H 5.102210 5.996361 5.841029 4.723052 3.529165 35 H 6.800775 8.069989 8.397526 7.540880 6.166314 36 H 2.928336 4.248927 5.272118 5.286895 4.290640 37 H 1.085037 2.132685 3.388522 3.874263 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874193 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245263 9.037399 8.658449 7.383517 6.400755 42 H 11.916868 12.912447 12.737795 11.527250 10.408359 43 H 11.054531 12.213339 12.313456 11.264021 10.001451 44 H 7.089039 8.246151 8.555589 7.777359 6.541478 45 H 5.419127 6.517994 6.812555 6.091509 4.901713 46 H 6.433542 7.420461 7.299719 6.144560 4.914758 47 H 6.774010 7.930233 8.086158 7.123686 5.812309 48 H 7.826133 8.928375 8.927829 7.816191 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618995 5.602815 6.421545 7.185095 7.198465 33 H 3.146067 3.667076 4.075657 4.067794 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294856 8.306589 9.594205 10.024419 9.210165 37 H 8.335658 9.140604 10.510366 11.159335 10.518541 38 H 10.050172 10.625908 12.011056 12.843929 12.381465 39 H 8.135204 8.166981 9.449462 10.585172 10.568413 40 H 5.882161 6.108473 7.447408 8.458377 8.302537 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321366 3.651565 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956698 5.402651 48 H 2.662884 3.187415 3.923984 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021876 4.968836 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748192 8.540543 5.215073 5.204980 37 H 9.141717 8.398293 9.278378 5.632248 6.814789 38 H 11.035852 9.143797 10.905523 7.020988 8.938991 39 H 9.430109 7.381685 9.485173 5.010809 8.078688 40 H 7.114329 6.455606 7.563589 2.741060 5.624206 41 H 3.368866 5.263971 4.229935 3.170420 4.520192 42 H 3.389600 7.965399 4.834781 6.929699 6.060201 43 H 2.135722 7.988055 4.097725 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787161 2.554563 3.024521 46 H 4.246288 7.404452 6.242979 2.640670 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062972 7.870787 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305621 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301475 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472735 0.000000 41 H 8.203444 8.802571 10.084118 7.318155 5.417776 42 H 11.087428 12.242476 13.915504 11.560498 9.477030 43 H 9.722762 11.166650 13.133751 11.533044 9.224054 44 H 6.024549 7.103978 9.055542 8.290730 6.096737 45 H 4.825722 5.525510 7.338718 6.660957 4.587032 46 H 5.803485 6.868660 8.445220 6.372333 4.036958 47 H 5.371175 6.958328 8.858517 7.543618 5.157153 48 H 6.700475 8.105885 9.917544 8.081705 5.697181 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528545 0.000000 45 H 4.562660 7.194098 6.082349 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904768 4.822387 48 H 3.550468 5.129570 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693784173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000037 0.000009 -0.000016 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3104 758. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 0.000000450 0.000000231 2 9 0.000000331 0.000000983 0.000000604 3 9 -0.000000226 0.000000557 0.000000002 4 8 -0.000000034 -0.000000011 -0.000000052 5 7 0.000000481 -0.000000312 0.000000513 6 7 0.000000474 -0.000000359 0.000000365 7 7 0.000001029 -0.000000430 0.000000670 8 7 -0.000000025 -0.000000050 -0.000000201 9 7 -0.000000450 -0.000001955 -0.000001059 10 6 0.000000726 -0.000000499 0.000000230 11 6 0.000000698 0.000000008 0.000000625 12 6 0.000000431 0.000000207 0.000000330 13 6 0.000000006 0.000000304 0.000000188 14 6 -0.000000089 0.000000512 0.000000083 15 6 -0.000000503 0.000000785 -0.000000123 16 6 -0.000000320 0.000000378 0.000000048 17 6 -0.000000132 0.000000081 -0.000000055 18 6 -0.000000204 -0.000000129 -0.000000142 19 6 -0.000000378 -0.000001622 -0.000000880 20 6 -0.000000188 -0.000000550 -0.000000447 21 6 -0.000000156 -0.000000757 -0.000000320 22 6 -0.000000281 -0.000001088 -0.000000509 23 6 -0.000000249 -0.000001334 -0.000000708 24 6 -0.000000386 -0.000001066 -0.000000741 25 6 -0.000000399 -0.000000652 -0.000000598 26 6 0.000000023 0.000000549 0.000000203 27 6 -0.000000062 0.000000431 0.000000070 28 6 -0.000000139 0.000000723 0.000000079 29 6 0.000000054 0.000000969 0.000000384 30 6 0.000000164 0.000001089 0.000000558 31 6 0.000000090 0.000000923 0.000000397 32 1 0.000000743 -0.000000932 0.000000332 33 1 0.000000710 0.000000290 0.000000666 34 1 -0.000000147 -0.000000095 -0.000000130 35 1 0.000000021 0.000000826 0.000000268 36 1 -0.000000076 0.000000036 -0.000000076 37 1 0.000000006 -0.000000661 -0.000000216 38 1 -0.000000127 -0.000001272 -0.000000530 39 1 -0.000000523 -0.000001195 -0.000000882 40 1 -0.000000403 -0.000000565 -0.000000543 41 1 -0.000000205 0.000000203 -0.000000076 42 1 0.000000012 0.000001159 0.000000419 43 1 0.000000266 0.000001351 0.000000684 44 1 0.000000508 0.000000399 0.000000606 45 1 0.000000405 -0.000000020 0.000000309 46 1 -0.000000553 0.000000513 -0.000000302 47 1 -0.000000558 0.000000903 -0.000000179 48 1 -0.000000467 0.000000922 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000039 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 3.23D-11 DEPred=-2.65D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.86346662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -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 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.295733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976217 6.694766 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362123 -0.037218 4 8 0 1.081142 8.426678 4.478197 5 7 0 1.112116 11.203152 5.091037 6 7 0 2.121023 10.930788 5.943348 7 7 0 2.693678 12.620083 4.554212 8 7 0 -0.489479 7.380936 6.490352 9 7 0 3.765182 4.212911 11.971175 10 6 0 3.042580 11.805243 5.581967 11 6 0 1.470625 12.207267 4.271774 12 6 0 -0.110444 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352721 8.342378 4.378588 15 6 0 -1.365413 7.118364 3.455844 16 6 0 -1.475689 7.893888 5.808074 17 6 0 -2.183919 7.277334 8.050173 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980341 4.693056 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115294 6.360955 10.059321 22 6 0 0.815497 5.787397 10.908882 23 6 0 2.015230 5.282804 10.387686 24 6 0 2.268805 5.360814 9.012041 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721227 0.664968 29 6 0 0.334483 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999156 11.859975 6.084396 33 1 0 0.817758 12.603233 3.506337 34 1 0 0.899803 7.981508 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733928 7.069897 8.956928 37 1 0 -1.029188 6.767781 10.479553 38 1 0 0.623813 5.734971 11.975143 39 1 0 3.197295 4.970230 8.609491 40 1 0 1.519204 5.987904 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457837 10.824858 -0.975040 43 1 0 -1.571152 11.482240 0.371397 44 1 0 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6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336441 19 C 8.183348 11.567878 12.239154 7.971783 9.161682 20 C 3.979761 7.629692 9.468513 4.746036 6.046888 21 C 4.695407 8.721529 10.825984 6.070224 7.045371 22 C 6.069392 9.946162 11.621584 6.956298 7.953974 23 C 6.759371 10.210737 11.200745 6.758589 7.995037 24 C 6.292598 9.301517 9.895111 5.600519 7.130576 25 C 4.977810 7.982464 8.958202 4.462488 6.107427 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621795 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945469 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676239 32 H 7.996722 6.915253 6.805641 4.783535 3.123007 33 H 6.773496 3.408131 5.051726 4.296219 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733950 11.357568 6.574322 7.300260 38 H 6.766167 10.809414 12.671117 7.978636 8.805132 39 H 7.118210 9.740329 9.732062 5.787290 7.454985 40 H 4.921870 7.361140 7.946753 3.611217 5.605494 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147557 2.310565 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462399 4.386881 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440201 6.428826 0.000000 9 N 9.174303 11.262327 7.627447 0.000000 10 C 1.320809 1.357195 5.733681 9.949254 0.000000 11 C 2.201495 1.321381 5.661941 11.333822 2.085490 12 C 2.431347 3.599747 3.369474 10.035816 3.469843 13 C 3.294097 4.408515 2.965740 10.002560 4.286391 14 C 4.606000 5.890921 2.475703 10.044542 5.723480 15 C 5.733890 6.924706 3.169296 10.357390 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034779 2.305407 7.756078 7.342363 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241482 10.387348 6.482332 1.162447 9.101382 20 C 5.627286 7.864356 2.461130 5.389824 6.850476 21 C 6.544136 8.796206 3.730672 4.829842 7.723933 22 C 7.267420 9.518141 4.875012 3.508292 8.339688 23 C 7.187701 9.398158 5.085758 2.591224 8.166553 24 C 6.361079 8.529347 4.248287 3.509031 7.341308 25 C 5.528309 7.723599 2.867694 4.831147 6.642099 26 C 4.020023 4.364044 4.422004 11.336532 4.649148 27 C 4.392775 4.472590 5.178353 11.502845 4.771726 28 C 5.477266 5.047313 6.527624 12.816204 5.617908 29 C 6.168902 5.503011 7.202512 13.906874 6.291071 30 C 5.910149 5.410801 6.683837 13.779426 6.198069 31 C 4.904461 4.860920 5.358900 12.560477 5.426620 32 H 2.100158 2.150233 6.354088 9.653315 1.081882 33 H 3.230263 2.148814 6.155128 12.277553 3.145609 34 H 3.250703 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124313 3.320606 10.941213 6.138534 36 H 6.896281 8.924539 3.349373 7.712749 8.196457 37 H 6.916040 9.122436 4.071974 5.633674 8.120447 38 H 8.100660 10.332441 5.833657 3.490685 9.141736 39 H 6.617774 8.672899 4.888206 3.492413 7.477115 40 H 5.113149 7.202289 2.520603 5.645557 6.203425 41 H 4.183824 4.542641 4.921151 10.694480 4.576752 42 H 7.116284 6.228518 8.275873 14.908415 7.115924 43 H 6.706929 6.081069 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965838 4.116206 45 H 2.519570 4.185868 2.760089 9.209526 3.748490 46 H 5.634118 6.957471 2.985757 9.629469 6.661375 47 H 6.633651 7.914395 3.468601 10.539657 7.738002 48 H 6.077375 6.932102 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914358 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668399 4.379653 4.264191 3.667535 4.343077 19 C 10.372453 8.959369 8.919459 8.913839 9.256542 20 C 7.384574 5.359478 5.276394 4.929843 5.474044 21 C 8.377960 6.405276 6.523199 6.142312 6.763311 22 C 9.257167 7.483815 7.588856 7.339880 7.878808 23 C 9.254683 7.671061 7.620574 7.537463 7.927702 24 C 8.365474 6.824777 6.588368 6.593487 6.867885 25 C 7.388012 5.626400 5.333138 5.231901 5.558180 26 C 3.299396 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687380 5.081692 4.350804 5.121834 5.093486 30 C 4.352960 4.392765 3.848346 4.420319 4.634646 31 C 3.662052 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584155 4.860729 5.903607 34 H 4.393243 2.660800 1.921889 2.471306 3.063477 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871101 4.948550 5.668960 37 H 8.624013 6.561615 6.817070 6.309184 7.040486 38 H 10.097010 8.346867 8.551741 8.271210 8.857158 39 H 8.612310 7.280000 6.928634 7.069269 7.210607 40 H 6.834573 5.136155 4.614361 4.607185 4.787178 41 H 4.015232 3.823540 2.724450 3.859962 3.813351 42 H 5.519587 6.129675 5.434664 6.172694 6.057646 43 H 4.999101 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066945 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715934 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282113 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899217 9.539433 30 C 5.869056 8.214326 7.959012 12.720561 9.088493 31 C 4.527720 6.852623 6.606899 11.480716 7.760638 32 H 6.766101 7.943254 7.057134 8.899263 7.152624 33 H 5.721522 7.617198 7.213856 11.286182 8.078242 34 H 2.424905 4.172535 3.157305 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581594 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894349 42 H 7.638045 10.050784 9.622582 13.916734 10.609860 43 H 6.514817 8.776123 8.661961 13.615659 9.866205 44 H 3.377438 5.133836 5.001944 9.873145 6.122240 45 H 2.553699 3.920525 3.531730 8.119374 4.475504 46 H 2.763882 4.792071 4.182826 8.565718 5.078430 47 H 2.689415 4.480471 4.393010 9.429883 5.578909 48 H 3.434330 5.703753 5.399355 10.233999 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022838 7.913538 6.703398 27 C 8.694179 9.600963 9.353258 8.130380 7.046298 28 C 10.076947 10.983913 10.711870 9.467196 8.407666 29 C 10.839564 11.846178 11.700406 10.510414 9.369542 30 C 10.323219 11.429822 11.446943 10.351617 9.121680 31 C 8.969772 10.100251 10.178811 9.135864 7.874092 32 H 7.935234 8.383767 8.106382 7.335142 6.827053 33 H 9.098254 10.062470 10.118082 9.212543 8.154963 34 H 5.102221 5.996369 5.841027 4.723037 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286904 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658445 7.383500 6.400737 42 H 11.916880 12.912456 12.737793 11.527235 10.408344 43 H 11.054545 12.213351 12.313456 11.264008 10.001438 44 H 7.089071 8.246177 8.555594 7.777342 6.541460 45 H 5.419159 6.518020 6.812558 6.091490 4.901691 46 H 6.433538 7.420459 7.299723 6.144572 4.914771 47 H 6.773997 7.930224 8.086161 7.123699 5.812324 48 H 7.826131 8.928374 8.927833 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421569 7.185120 7.198487 33 H 3.146049 3.667043 4.075624 4.067772 3.593448 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335684 9.140627 10.510390 11.159360 10.518567 38 H 10.050190 10.625925 12.011072 12.843946 12.381484 39 H 8.135179 8.166954 9.449435 10.585145 10.568389 40 H 5.882131 6.108441 7.447378 8.458349 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021865 4.968816 0.000000 35 H 2.829145 7.117635 4.768027 3.475603 0.000000 36 H 7.850474 8.748183 8.540563 5.215073 5.204980 37 H 9.141744 8.398338 9.278440 5.632269 6.814800 38 H 11.035871 9.143823 10.905563 7.021002 8.938997 39 H 9.430086 7.381576 9.485100 5.010784 8.078681 40 H 7.114302 6.455502 7.563514 2.741021 5.624197 41 H 3.368866 5.263985 4.229899 3.170420 4.520191 42 H 3.389600 7.965427 4.834760 6.929700 6.060202 43 H 2.135722 7.988077 4.097727 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242959 2.640673 3.062152 47 H 4.424729 8.586367 6.822056 3.872560 2.512546 48 H 3.062969 7.870794 5.724472 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708087 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802592 10.084133 7.318125 5.417741 42 H 11.087429 12.242500 13.915521 11.560472 9.477003 43 H 9.722766 11.166677 13.133770 11.533020 9.224030 44 H 6.024566 7.104032 9.055580 8.290698 6.096698 45 H 4.825732 5.525563 7.338756 6.660923 4.586987 46 H 5.803481 6.868651 8.445215 6.372350 4.036981 47 H 5.371166 6.958306 8.858501 7.543639 5.157182 48 H 6.700470 8.105880 9.917541 8.081715 5.697195 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696391284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3115. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3115. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3138 1527. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 0.000000528 0.000000083 2 9 0.000000281 0.000001004 0.000000592 3 9 -0.000000235 0.000000570 -0.000000004 4 8 -0.000000144 0.000000043 -0.000000089 5 7 0.000000690 0.000000092 0.000000381 6 7 0.000000594 -0.000000581 0.000000254 7 7 0.000000650 -0.000000255 0.000000467 8 7 -0.000000271 0.000000011 -0.000000081 9 7 -0.000000437 -0.000001948 -0.000001039 10 6 0.000000711 -0.000000740 0.000000561 11 6 0.000000662 -0.000000076 0.000000558 12 6 0.000000373 0.000000144 0.000000423 13 6 0.000000078 0.000000329 0.000000127 14 6 -0.000000137 0.000000600 0.000000093 15 6 -0.000000430 0.000000706 -0.000000138 16 6 0.000000023 0.000000297 0.000000014 17 6 -0.000000011 0.000000065 -0.000000038 18 6 -0.000000102 -0.000000192 -0.000000228 19 6 -0.000000421 -0.000001650 -0.000000932 20 6 -0.000000232 -0.000000536 -0.000000327 21 6 -0.000000091 -0.000000744 -0.000000385 22 6 -0.000000116 -0.000001116 -0.000000566 23 6 -0.000000395 -0.000001230 -0.000000743 24 6 -0.000000453 -0.000001084 -0.000000715 25 6 -0.000000328 -0.000000768 -0.000000513 26 6 0.000000052 0.000000566 0.000000244 27 6 -0.000000123 0.000000473 0.000000090 28 6 -0.000000072 0.000000638 0.000000195 29 6 0.000000002 0.000001015 0.000000350 30 6 0.000000151 0.000001113 0.000000494 31 6 0.000000217 0.000000857 0.000000480 32 1 0.000000824 -0.000000897 0.000000356 33 1 0.000000779 0.000000228 0.000000763 34 1 -0.000000117 -0.000000099 -0.000000153 35 1 -0.000000018 0.000000779 0.000000282 36 1 -0.000000044 0.000000017 -0.000000002 37 1 -0.000000013 -0.000000600 -0.000000222 38 1 -0.000000107 -0.000001252 -0.000000542 39 1 -0.000000552 -0.000001213 -0.000000864 40 1 -0.000000447 -0.000000564 -0.000000565 41 1 -0.000000193 0.000000208 -0.000000108 42 1 0.000000017 0.000001158 0.000000409 43 1 0.000000257 0.000001353 0.000000691 44 1 0.000000514 0.000000383 0.000000545 45 1 0.000000393 0.000000016 0.000000348 46 1 -0.000000596 0.000000515 -0.000000317 47 1 -0.000000587 0.000000899 -0.000000170 48 1 -0.000000471 0.000000939 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000035 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 9.09D-13 DEPred=-1.30D-11 R=-7.02D-02 Trust test=-7.02D-02 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.40988365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54834 0.00000 0.00000 -0.00000 -0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000025 0.000004 NO Predicted change in Energy=-1.102883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996083 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203156 5.091037 6 7 0 2.121027 10.930789 5.943333 7 7 0 2.693651 12.620111 4.554216 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765173 4.212897 11.971177 10 6 0 3.042571 11.805259 5.581956 11 6 0 1.470599 12.207287 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455841 16 6 0 -1.475686 7.893882 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769079 19 6 0 2.980334 4.693045 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360992 10.059325 22 6 0 0.815513 5.787432 10.908887 23 6 0 2.015226 5.282797 10.387686 24 6 0 2.268784 5.360766 9.012036 25 6 0 1.328238 5.933685 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859993 6.084376 33 1 0 0.817720 12.603257 3.506360 34 1 0 0.899807 7.981504 5.328987 35 1 0 -2.211589 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029153 6.767854 10.479560 38 1 0 0.623844 5.735038 11.975153 39 1 0 3.197258 4.970150 8.609483 40 1 0 1.519171 5.987831 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824865 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484085 6.498932 3.637845 47 1 0 -2.259482 6.516001 3.635499 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180973 6.188509 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493422 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005814 10.160650 10 C 7.209982 5.840105 6.162419 4.059592 2.080916 11 C 6.591067 4.015299 5.244017 3.806218 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520158 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336441 19 C 8.183347 11.567879 12.239159 7.971785 9.161694 20 C 3.979761 7.629690 9.468515 4.746037 6.046892 21 C 4.695408 8.721514 10.825975 6.070212 7.045347 22 C 6.069392 9.946150 11.621577 6.956289 7.953957 23 C 6.759370 10.210736 11.200749 6.758591 7.995047 24 C 6.292596 9.301528 9.895126 5.600534 7.130614 25 C 4.977808 7.982475 8.958217 4.462505 6.107465 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915243 6.805617 4.783537 3.123007 33 H 6.773477 3.408119 5.051760 4.296241 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842578 37 H 4.419286 8.733923 11.357548 6.574299 7.300211 38 H 6.766169 10.809395 12.671103 7.978621 8.805099 39 H 7.118208 9.740349 9.732088 5.787316 7.455044 40 H 4.921866 7.361163 7.946780 3.611254 5.605561 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112970 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148627 3.359227 2.072243 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877589 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428837 0.000000 9 N 9.174322 11.262358 7.627447 0.000000 10 C 1.320809 1.357195 5.733693 9.949285 0.000000 11 C 2.201495 1.321381 5.661948 11.333842 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408520 2.965740 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169295 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980354 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239042 7.363633 1.377528 6.858528 6.544700 19 C 8.241500 10.387376 6.482331 1.162447 9.101411 20 C 5.627297 7.864368 2.461130 5.389824 6.850491 21 C 6.544118 8.796185 3.730669 4.829842 7.723916 22 C 7.267408 9.518128 4.875009 3.508292 8.339678 23 C 7.187718 9.398182 5.085758 2.591224 8.166578 24 C 6.361126 8.529405 4.248289 3.509031 7.341368 25 C 5.528356 7.723655 2.867698 4.831147 6.642156 26 C 4.020010 4.364045 4.422004 11.336534 4.649140 27 C 4.392757 4.472596 5.178354 11.502849 4.771715 28 C 5.477246 5.047315 6.527625 12.816208 5.617893 29 C 6.168884 5.503006 7.202513 13.906877 6.291054 30 C 5.910135 5.410791 6.683837 13.779428 6.198054 31 C 4.904449 4.860912 5.358900 12.560479 5.426608 32 H 2.100159 2.150233 6.354102 9.653354 1.081882 33 H 3.230263 2.148814 6.155134 12.277571 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896285 8.924532 3.349372 7.712745 8.196459 37 H 6.915996 9.122383 4.071967 5.633675 8.120401 38 H 8.100632 10.332407 5.833653 3.490685 9.141706 39 H 6.617843 8.672988 4.888210 3.492413 7.477203 40 H 5.113226 7.202377 2.520610 5.645557 6.203515 41 H 4.183807 4.542655 4.921153 10.694484 4.576745 42 H 7.116265 6.228512 8.275874 14.908419 7.115906 43 H 6.706916 6.081055 7.445289 14.692669 6.967113 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748492 46 H 5.634114 6.957483 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541780 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811807 3.912256 4.669381 18 C 6.668399 4.379647 4.264189 3.667534 4.343078 19 C 10.372472 8.959371 8.919461 8.913839 9.256538 20 C 7.384579 5.359474 5.276393 4.929842 5.474043 21 C 8.377935 6.405251 6.523185 6.142307 6.763315 22 C 9.257149 7.483795 7.588845 7.339877 7.878811 23 C 9.254698 7.671061 7.620575 7.537462 7.927699 24 C 8.365520 6.824797 6.588382 6.593490 6.867877 25 C 7.388057 5.626422 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211671 6.627660 7.626976 33 H 1.081165 2.856222 3.584166 4.860732 5.903618 34 H 4.393259 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623959 6.561569 6.817044 6.309176 7.040493 38 H 10.096974 8.346836 8.551723 8.271205 8.857163 39 H 8.612382 7.280035 6.928657 7.069275 7.210596 40 H 6.834649 5.136199 4.614391 4.607192 4.787162 41 H 4.015250 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066958 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719495 3.025831 2.501382 3.715934 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898119 11.848204 8.740505 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766108 7.943262 7.057148 8.899300 7.152644 33 H 5.721520 7.617183 7.213852 11.286197 8.078244 34 H 2.424906 4.172535 3.157305 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406756 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126423 6.265725 9.748416 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866203 44 H 3.377430 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920516 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913552 6.703412 27 C 8.694168 9.600954 9.353261 8.130395 7.046313 28 C 10.076936 10.983904 10.711873 9.467211 8.407680 29 C 10.839552 11.846168 11.700408 10.510427 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969758 10.100240 10.178811 9.135877 7.874105 32 H 7.935221 8.383761 8.106414 7.335210 6.827116 33 H 9.098225 10.062450 10.118093 9.212585 8.155003 34 H 5.102211 5.996361 5.841029 4.723051 3.529164 35 H 6.800776 8.069989 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037399 8.658448 7.383516 6.400754 42 H 11.916868 12.912447 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313456 11.264020 10.001450 44 H 7.089042 8.246153 8.555590 7.777358 6.541477 45 H 5.419129 6.517996 6.812555 6.091508 4.901712 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930233 8.086158 7.123687 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618997 5.602817 6.421548 7.185098 7.198468 33 H 3.146066 3.667073 4.075654 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625909 12.011057 12.843930 12.381466 39 H 8.135203 8.166979 9.449460 10.585170 10.568412 40 H 5.882159 6.108471 7.447406 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464841 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748190 8.540544 5.215073 5.204980 37 H 9.141719 8.398295 9.278382 5.632249 6.814790 38 H 11.035853 9.143797 10.905525 7.020989 8.938991 39 H 9.430108 7.381675 9.485167 5.010807 8.078687 40 H 7.114327 6.455598 7.563583 2.741058 5.624205 41 H 3.368866 5.263972 4.229932 3.170420 4.520192 42 H 3.389600 7.965403 4.834780 6.929699 6.060201 43 H 2.135722 7.988058 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678456 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554563 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084119 7.318153 5.417773 42 H 11.087428 12.242477 13.915505 11.560496 9.477028 43 H 9.722762 11.166652 13.133752 11.533042 9.224053 44 H 6.024550 7.103982 9.055545 8.290728 6.096734 45 H 4.825723 5.525513 7.338721 6.660954 4.587029 46 H 5.803485 6.868659 8.445220 6.372334 4.036960 47 H 5.371174 6.958326 8.858515 7.543619 5.157155 48 H 6.700474 8.105884 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550468 5.129570 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694165960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1615 1397. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000000457 0.000000207 2 9 0.000000323 0.000000991 0.000000599 3 9 -0.000000227 0.000000558 -0.000000001 4 8 -0.000000063 0.000000001 -0.000000053 5 7 0.000000507 -0.000000299 0.000000549 6 7 0.000000448 -0.000000326 0.000000274 7 7 0.000001045 -0.000000358 0.000000618 8 7 -0.000000099 -0.000000014 -0.000000230 9 7 -0.000000408 -0.000001976 -0.000001020 10 6 0.000000713 -0.000000575 0.000000325 11 6 0.000000680 -0.000000069 0.000000648 12 6 0.000000453 0.000000206 0.000000356 13 6 0.000000021 0.000000329 0.000000176 14 6 -0.000000110 0.000000529 0.000000091 15 6 -0.000000482 0.000000772 -0.000000123 16 6 -0.000000217 0.000000347 0.000000055 17 6 -0.000000148 0.000000079 -0.000000031 18 6 -0.000000201 -0.000000119 -0.000000199 19 6 -0.000000660 -0.000001462 -0.000001138 20 6 -0.000000190 -0.000000554 -0.000000419 21 6 -0.000000129 -0.000000783 -0.000000247 22 6 -0.000000067 -0.000001184 -0.000000584 23 6 -0.000000184 -0.000001367 -0.000000630 24 6 -0.000000418 -0.000001080 -0.000000524 25 6 -0.000000310 -0.000000703 -0.000000583 26 6 0.000000030 0.000000546 0.000000213 27 6 -0.000000081 0.000000440 0.000000077 28 6 -0.000000125 0.000000703 0.000000100 29 6 0.000000044 0.000000980 0.000000373 30 6 0.000000155 0.000001096 0.000000550 31 6 0.000000116 0.000000908 0.000000413 32 1 0.000000747 -0.000000914 0.000000322 33 1 0.000000716 0.000000289 0.000000657 34 1 -0.000000131 -0.000000101 -0.000000135 35 1 0.000000016 0.000000813 0.000000271 36 1 -0.000000071 0.000000028 -0.000000058 37 1 -0.000000024 -0.000000656 -0.000000225 38 1 -0.000000150 -0.000001273 -0.000000571 39 1 -0.000000553 -0.000001160 -0.000000888 40 1 -0.000000413 -0.000000539 -0.000000562 41 1 -0.000000200 0.000000203 -0.000000083 42 1 0.000000014 0.000001158 0.000000417 43 1 0.000000266 0.000001352 0.000000685 44 1 0.000000504 0.000000398 0.000000595 45 1 0.000000398 -0.000000010 0.000000305 46 1 -0.000000565 0.000000514 -0.000000307 47 1 -0.000000566 0.000000901 -0.000000178 48 1 -0.000000469 0.000000925 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000053 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -2.59D-11 DEPred=-1.10D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.82123274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 -0.00000 -0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 0.00000 0.00000 2.15665 A42 1.92752 -0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 -0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09867 A53 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07589 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 -0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 -0.00000 -0.00000 2.11991 A78 2.08257 0.00000 0.00000 0.00000 0.00000 2.08257 A79 2.11952 -0.00000 0.00000 -0.00000 -0.00000 2.11952 A80 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A81 2.08277 -0.00000 0.00000 -0.00000 -0.00000 2.08277 A82 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 A83 2.14727 -0.00000 0.00000 -0.00000 -0.00000 2.14727 A84 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D2 3.11758 -0.00000 0.00000 -0.00001 -0.00001 3.11757 D3 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D4 -3.11292 0.00000 0.00000 -0.00000 -0.00000 -3.11292 D5 1.27735 0.00000 0.00000 0.00000 0.00000 1.27735 D6 -0.82756 -0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 0.00000 0.00000 0.00000 0.00000 -2.92672 D8 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D9 3.11096 -0.00000 0.00000 -0.00001 -0.00001 3.11095 D10 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D11 -3.13439 -0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00001 0.00001 -3.10827 D13 0.04396 0.00000 0.00000 0.00001 0.00001 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00002 -0.00002 -1.56239 D15 2.57521 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53885 -0.00000 0.00000 -0.00002 -0.00002 1.53883 D18 -0.60675 -0.00000 0.00000 -0.00003 -0.00003 -0.60678 D19 -2.64700 -0.00000 0.00000 -0.00003 -0.00003 -2.64703 D20 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00001 0.00001 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 -0.00000 0.00000 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0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.705617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964426 7.976218 6.694767 2 9 0 -1.996083 10.814600 2.800342 3 9 0 2.385667 9.362115 -0.037221 4 8 0 1.081141 8.426679 4.478197 5 7 0 1.112121 11.203151 5.091037 6 7 0 2.121022 10.930788 5.943355 7 7 0 2.693693 12.620070 4.554208 8 7 0 -0.489480 7.380940 6.490354 9 7 0 3.765185 4.212917 11.971175 10 6 0 3.042585 11.805236 5.581971 11 6 0 1.470638 12.207258 4.271768 12 6 0 -0.110443 10.433808 5.115694 13 6 0 -0.055381 9.193671 4.183585 14 6 0 -1.352723 8.342382 4.378590 15 6 0 -1.365418 7.118368 3.455846 16 6 0 -1.475691 7.893892 5.808076 17 6 0 -2.183920 7.277333 8.050174 18 6 0 -0.864561 7.032010 7.769082 19 6 0 2.980343 4.693061 11.260705 20 6 0 0.123023 6.437693 8.679483 21 6 0 -0.115304 6.360932 10.059318 22 6 0 0.815488 5.787375 10.908879 23 6 0 2.015232 5.282808 10.387686 24 6 0 2.268818 5.360840 9.012044 25 6 0 1.328268 5.933754 8.171158 26 6 0 0.068225 9.646935 2.734246 27 6 0 1.184627 9.290381 1.977402 28 6 0 1.298762 9.721221 0.664965 29 6 0 0.334479 10.506828 0.054043 30 6 0 -0.784010 10.869552 0.796803 31 6 0 -0.896216 10.438669 2.108268 32 1 0 3.999158 11.859966 6.084405 33 1 0 0.817777 12.603222 3.506325 34 1 0 0.899801 7.981510 5.328989 35 1 0 -2.211593 8.976519 4.141976 36 1 0 -2.733931 7.069895 8.956928 37 1 0 -1.029208 6.767738 10.479549 38 1 0 0.623795 5.734931 11.975138 39 1 0 3.197316 4.970276 8.609496 40 1 0 1.519224 5.987947 7.105249 41 1 0 1.957968 8.676784 2.422368 42 1 0 0.457833 10.824852 -0.975042 43 1 0 -1.571153 11.482240 0.371395 44 1 0 -0.941230 11.084646 4.838250 45 1 0 -0.252089 10.109420 6.148104 46 1 0 -0.484100 6.498941 3.637845 47 1 0 -2.259498 6.516014 3.635509 48 1 0 -1.365090 7.426626 2.407480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915348 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880617 5.595567 2.843471 0.000000 6 N 5.929240 5.180983 6.188542 3.081980 1.348521 7 N 7.626379 5.322572 5.638295 4.493398 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374072 9 N 9.342943 12.683793 13.138450 9.005810 10.160631 10 C 7.209984 5.840119 6.162443 4.059584 2.080916 11 C 6.591086 4.015314 5.243997 3.806192 1.344607 12 C 4.083925 3.010232 5.825086 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712592 3.806515 5.595227 2.956777 5.049505 16 C 1.734742 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333109 9.520157 4.973996 5.918820 18 C 2.540691 6.346393 8.771074 4.069494 5.336442 19 C 8.183348 11.567878 12.239152 7.971781 9.161677 20 C 3.979761 7.629694 9.468512 4.746036 6.046888 21 C 4.695407 8.721538 10.825990 6.070231 7.045387 22 C 6.069392 9.946169 11.621589 6.956304 7.953987 23 C 6.759371 10.210737 11.200743 6.758588 7.995034 24 C 6.292599 9.301511 9.895103 5.600510 7.130557 25 C 4.977811 7.982457 8.958194 4.462478 6.107406 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588038 4.075698 1.342902 4.032856 4.671302 29 C 7.834921 3.615025 2.350759 4.945469 5.144016 30 C 6.921819 2.342287 3.607605 4.795735 4.706065 31 C 5.601529 1.352774 4.066060 3.684373 3.676242 32 H 7.996721 6.915257 6.805654 4.783534 3.123007 33 H 6.773506 3.408136 5.051710 4.296208 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237386 35 H 2.843256 2.285818 6.224883 3.355214 4.111652 36 H 2.447840 7.243672 10.599965 6.037770 6.842589 37 H 4.419283 8.733966 11.357580 6.574335 7.300290 38 H 6.766166 10.809425 12.671125 7.978646 8.805154 39 H 7.118211 9.740317 9.732047 5.787275 7.454953 40 H 4.921873 7.361127 7.946736 3.611196 5.605456 41 H 6.555466 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112980 43 H 7.363317 2.554622 4.507585 5.765148 5.436255 44 H 4.147566 2.310565 6.148624 3.359227 2.072244 45 H 3.493733 3.840091 6.765682 2.719872 2.043209 46 H 4.204656 4.648916 5.471695 2.621516 5.175836 47 H 3.462394 4.386881 6.570144 3.939623 5.954463 48 H 4.608770 3.468553 4.877587 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440197 6.428820 0.000000 9 N 9.174294 11.262314 7.627447 0.000000 10 C 1.320809 1.357195 5.733675 9.949240 0.000000 11 C 2.201494 1.321381 5.661937 11.333812 2.085490 12 C 2.431346 3.599747 3.369475 10.035816 3.469843 13 C 3.294100 4.408512 2.965740 10.002559 4.286391 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733891 6.924703 3.169297 10.357391 6.776255 16 C 4.709286 6.425939 1.304314 8.888203 5.980346 17 C 6.026520 8.034782 2.305407 7.756078 7.342362 18 C 5.239031 7.363626 1.377528 6.858529 6.544686 19 C 8.241473 10.387336 6.482332 1.162447 9.101369 20 C 5.627282 7.864351 2.461130 5.389824 6.850470 21 C 6.544150 8.796221 3.730675 4.829841 7.723946 22 C 7.267430 9.518152 4.875013 3.508291 8.339697 23 C 7.187694 9.398148 5.085759 2.591224 8.166542 24 C 6.361054 8.529316 4.248286 3.509031 7.341277 25 C 5.528283 7.723570 2.867692 4.831146 6.642068 26 C 4.020029 4.364044 4.422003 11.336531 4.649153 27 C 4.392784 4.472588 5.178352 11.502844 4.771732 28 C 5.477276 5.047313 6.527624 12.816202 5.617916 29 C 6.168911 5.503014 7.202512 13.906872 6.291080 30 C 5.910157 5.410806 6.683837 13.779425 6.198077 31 C 4.904466 4.860923 5.358900 12.560476 5.426626 32 H 2.100158 2.150233 6.354081 9.653298 1.081882 33 H 3.230262 2.148814 6.155126 12.277545 3.145609 34 H 3.250702 5.033346 1.907762 8.156675 4.390489 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896280 8.924543 3.349373 7.712750 8.196457 37 H 6.916068 9.122469 4.071978 5.633673 8.120477 38 H 8.100680 10.332464 5.833659 3.490685 9.141757 39 H 6.617735 8.672851 4.888203 3.492413 7.477066 40 H 5.113105 7.202239 2.520599 5.645556 6.203375 41 H 4.183834 4.542636 4.921150 10.694477 4.576756 42 H 7.116294 6.228522 8.275872 14.908414 7.115934 43 H 6.706936 6.081077 7.445289 14.692667 6.967137 44 H 3.259189 3.956118 4.080559 10.965839 4.116206 45 H 2.519567 4.185868 2.760089 9.209527 3.748489 46 H 5.634119 6.957464 2.985759 9.629471 6.661374 47 H 6.633651 7.914392 3.468601 10.539658 7.738001 48 H 6.077379 6.932101 4.175960 11.318653 6.976906 11 12 13 14 15 11 C 0.000000 12 C 2.521340 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965547 2.519062 1.503228 2.479230 17 C 7.206685 4.782658 4.811812 3.912256 4.669375 18 C 6.668399 4.379656 4.264192 3.667535 4.343077 19 C 10.372445 8.959369 8.919458 8.913839 9.256543 20 C 7.384572 5.359481 5.276395 4.929843 5.474044 21 C 8.377976 6.405292 6.523208 6.142315 6.763308 22 C 9.257179 7.483828 7.588863 7.339883 7.878806 23 C 9.254677 7.671062 7.620574 7.537463 7.927703 24 C 8.365450 6.824766 6.588361 6.593485 6.867890 25 C 7.387988 5.626387 5.333130 5.231900 5.558185 26 C 3.299393 2.514436 1.523585 2.534722 2.994944 27 C 3.722108 3.582389 2.532631 3.619745 3.661444 28 C 4.383941 4.722565 3.806927 4.766820 4.654215 29 C 4.687379 5.081692 4.350804 5.121834 5.093484 30 C 4.352962 4.392765 3.848346 4.420318 4.634644 31 C 3.662054 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211673 6.627657 7.626976 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393235 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736174 2.167519 1.093514 2.153953 36 H 8.125369 5.740529 5.871103 4.948549 5.668957 37 H 8.624046 6.561642 6.817085 6.309189 7.040481 38 H 10.097033 8.346887 8.551751 8.271213 8.857155 39 H 8.612271 7.279980 6.928621 7.069266 7.210614 40 H 6.834531 5.136130 4.614344 4.607181 4.787186 41 H 4.015223 3.823540 2.724450 3.859961 3.813349 42 H 5.519587 6.129675 5.434664 6.172693 6.057643 43 H 4.999105 5.073584 4.697649 5.095491 5.347854 44 H 2.719976 1.091225 2.188402 2.810805 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066939 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594633 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025826 2.501383 3.715933 1.402369 22 C 5.975375 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942167 3.762422 2.451260 2.423766 25 C 4.157942 3.762354 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513785 7.360892 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214327 7.959013 12.720560 9.088494 31 C 4.527720 6.852625 6.606900 11.480715 7.760639 32 H 6.766097 7.943251 7.057128 8.899247 7.152615 33 H 5.721523 7.617207 7.213858 11.286175 8.078242 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603761 2.939191 37 H 4.825995 2.737683 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407269 40 H 3.779524 4.033444 2.685735 4.591232 2.151710 41 H 4.885278 7.126422 6.265724 9.748410 6.894348 42 H 7.638045 10.050785 9.622582 13.916732 10.609860 43 H 6.514817 8.776125 8.661962 13.615658 9.866206 44 H 3.377442 5.133845 5.001950 9.873146 6.122244 45 H 2.553700 3.920531 3.531734 8.119375 4.475508 46 H 2.763882 4.792069 4.182825 8.565720 5.078431 47 H 2.689414 4.480466 4.393008 9.429884 5.578908 48 H 3.434330 5.703750 5.399354 10.234001 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030454 9.070790 9.022837 7.913531 6.703390 27 C 8.694186 9.600969 9.353257 8.130372 7.046289 28 C 10.076954 10.983918 10.711869 9.467188 8.407657 29 C 10.839571 11.846184 11.700406 10.510406 9.369534 30 C 10.323227 11.429829 11.446943 10.351611 9.121673 31 C 8.969780 10.100258 10.178811 9.135858 7.874085 32 H 7.935245 8.383774 8.106368 7.335106 6.827019 33 H 9.098271 10.062483 10.118077 9.212521 8.154941 34 H 5.102228 5.996375 5.841027 4.723030 3.529138 35 H 6.800784 8.069996 8.397526 7.540874 6.166307 36 H 2.928327 4.248922 5.272124 5.286908 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146743 1.084621 2.158823 3.409687 3.873767 39 H 3.874192 3.409973 2.157998 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245279 9.037412 8.658443 7.383491 6.400728 42 H 11.916886 12.912462 12.737792 11.527228 10.408337 43 H 11.054553 12.213358 12.313456 11.264001 10.001432 44 H 7.089089 8.246191 8.555596 7.777333 6.541451 45 H 5.419177 6.518034 6.812561 6.091480 4.901679 46 H 6.433535 7.420457 7.299725 6.144578 4.914777 47 H 6.773990 7.930218 8.086161 7.123707 5.812331 48 H 7.826130 8.928374 8.927835 7.816203 6.534740 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619014 5.602841 6.421581 7.185132 7.198497 33 H 3.146040 3.667029 4.075610 4.067763 3.593444 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335698 9.140640 10.510402 11.159373 10.518582 38 H 10.050200 10.625934 12.011082 12.843956 12.381494 39 H 8.135166 8.166939 9.449421 10.585132 10.568376 40 H 5.882114 6.108424 7.447362 8.458334 8.302496 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984972 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321359 3.651556 4.732833 5.438462 5.221466 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845214 31 32 33 34 35 31 C 0.000000 32 H 6.464862 0.000000 33 H 3.094773 4.161744 0.000000 34 H 4.431292 5.021861 4.968807 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850476 8.748180 8.540574 5.215074 5.204980 37 H 9.141759 8.398366 9.278474 5.632281 6.814806 38 H 11.035882 9.143843 10.905587 7.021011 8.939001 39 H 9.430073 7.381522 9.485063 5.010772 8.078677 40 H 7.114288 6.455448 7.563475 2.741000 5.624193 41 H 3.368866 5.263993 4.229883 3.170420 4.520191 42 H 3.389600 7.965441 4.834751 6.929700 6.060202 43 H 2.135722 7.988087 4.097728 6.552744 4.572317 44 H 2.805729 5.153782 2.678470 3.641383 2.557893 45 H 4.104092 4.597996 3.787169 2.554564 3.024512 46 H 4.246281 7.404448 6.242950 2.640674 3.062152 47 H 4.424728 8.586367 6.822053 3.872560 2.512546 48 H 3.062967 7.870797 5.724466 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305591 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301492 4.958979 4.305258 0.000000 40 H 4.763260 4.299823 4.957985 2.472732 0.000000 41 H 8.203443 8.802604 10.084142 7.318110 5.417723 42 H 11.087429 12.242513 13.915531 11.560459 9.476989 43 H 9.722768 11.166692 13.133781 11.533008 9.224017 44 H 6.024575 7.104061 9.055601 8.290680 6.096676 45 H 4.825738 5.525593 7.338777 6.660904 4.586962 46 H 5.803479 6.868646 8.445211 6.372358 4.036993 47 H 5.371161 6.958294 8.858491 7.543651 5.157198 48 H 6.700467 8.105878 9.917539 8.081721 5.697202 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528540 0.000000 45 H 4.562663 7.194098 6.082345 1.772483 0.000000 46 H 3.490570 6.393706 6.056786 4.762209 4.403497 47 H 4.891590 6.870746 5.982613 4.904774 4.822384 48 H 3.550469 5.129565 4.542698 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697378236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000037 -0.000009 0.000016 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1717 1450. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 0.000000534 0.000000063 2 9 0.000000257 0.000001013 0.000000597 3 9 -0.000000239 0.000000576 -0.000000003 4 8 -0.000000143 0.000000030 -0.000000100 5 7 0.000000575 0.000000139 0.000000283 6 7 0.000000740 -0.000000663 0.000000339 7 7 0.000000551 -0.000000335 0.000000539 8 7 -0.000000314 0.000000029 -0.000000097 9 7 -0.000000468 -0.000001921 -0.000001068 10 6 0.000000741 -0.000000655 0.000000505 11 6 0.000000794 0.000000022 0.000000534 12 6 0.000000290 0.000000077 0.000000443 13 6 0.000000083 0.000000315 0.000000115 14 6 -0.000000143 0.000000643 0.000000116 15 6 -0.000000414 0.000000687 -0.000000139 16 6 0.000000121 0.000000288 -0.000000033 17 6 -0.000000014 0.000000061 -0.000000037 18 6 -0.000000102 -0.000000225 -0.000000144 19 6 -0.000000220 -0.000001792 -0.000000753 20 6 -0.000000242 -0.000000543 -0.000000280 21 6 -0.000000135 -0.000000709 -0.000000470 22 6 -0.000000234 -0.000001060 -0.000000527 23 6 -0.000000442 -0.000001201 -0.000000752 24 6 -0.000000440 -0.000001073 -0.000000893 25 6 -0.000000367 -0.000000755 -0.000000532 26 6 0.000000049 0.000000584 0.000000251 27 6 -0.000000115 0.000000481 0.000000069 28 6 -0.000000072 0.000000626 0.000000231 29 6 -0.000000009 0.000001022 0.000000350 30 6 0.000000170 0.000001112 0.000000457 31 6 0.000000242 0.000000851 0.000000496 32 1 0.000000789 -0.000000907 0.000000343 33 1 0.000000766 0.000000206 0.000000775 34 1 -0.000000117 -0.000000091 -0.000000156 35 1 -0.000000026 0.000000772 0.000000281 36 1 -0.000000012 0.000000017 -0.000000004 37 1 0.000000013 -0.000000587 -0.000000226 38 1 -0.000000092 -0.000001246 -0.000000507 39 1 -0.000000529 -0.000001239 -0.000000861 40 1 -0.000000460 -0.000000571 -0.000000561 41 1 -0.000000185 0.000000210 -0.000000115 42 1 0.000000018 0.000001156 0.000000413 43 1 0.000000252 0.000001353 0.000000697 44 1 0.000000519 0.000000390 0.000000516 45 1 0.000000392 0.000000021 0.000000386 46 1 -0.000000603 0.000000514 -0.000000319 47 1 -0.000000592 0.000000902 -0.000000167 48 1 -0.000000471 0.000000944 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000056 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -3.64D-12 DEPred=-2.71D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-6.83849108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Quartic linear search produced a step of -0.43990. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23731 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 -0.00000 0.00000 2.53772 R5 2.65017 -0.00000 -0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 -0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 -0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 -0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 -0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 -0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 -0.00000 0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 -0.00000 0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 -0.00000 0.00000 2.04446 R17 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 -0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 -0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 -0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 -0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 -0.00000 0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R31 2.77562 -0.00000 -0.00000 0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 -0.00000 0.00000 2.70000 R33 2.65009 -0.00000 -0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 -0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 0.00000 2.05042 R37 2.64941 0.00000 0.00000 -0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 -0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 -0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 -0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 -0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 0.00000 2.11154 A5 2.25713 -0.00000 -0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 -0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 -0.00000 0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 -0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 -0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 -0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 -0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92924 -0.00000 -0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91256 A20 1.89544 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.070113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964422 7.976222 6.694767 2 9 0 -1.996083 10.814594 2.800341 3 9 0 2.385675 9.362125 -0.037217 4 8 0 1.081144 8.426678 4.478197 5 7 0 1.112115 11.203154 5.091037 6 7 0 2.121023 10.930790 5.943345 7 7 0 2.693673 12.620089 4.554211 8 7 0 -0.489478 7.380934 6.490352 9 7 0 3.765179 4.212904 11.971175 10 6 0 3.042577 11.805248 5.581964 11 6 0 1.470620 12.207271 4.271774 12 6 0 -0.110444 10.433804 5.115695 13 6 0 -0.055379 9.193668 4.183585 14 6 0 -1.352720 8.342377 4.378588 15 6 0 -1.365411 7.118362 3.455845 16 6 0 -1.475688 7.893888 5.808074 17 6 0 -2.183917 7.277338 8.050175 18 6 0 -0.864559 7.032010 7.769081 19 6 0 2.980338 4.693051 11.260706 20 6 0 0.123024 6.437691 8.679483 21 6 0 -0.115292 6.360958 10.059322 22 6 0 0.815498 5.787398 10.908883 23 6 0 2.015229 5.282801 10.387686 24 6 0 2.268803 5.360807 9.012041 25 6 0 1.328255 5.933724 8.171154 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184632 9.290385 1.977404 28 6 0 1.298768 9.721227 0.664968 29 6 0 0.334484 10.506832 0.054045 30 6 0 -0.784007 10.869552 0.796804 31 6 0 -0.896214 10.438667 2.108269 32 1 0 3.999154 11.859981 6.084393 33 1 0 0.817751 12.603237 3.506339 34 1 0 0.899804 7.981508 5.328988 35 1 0 -2.211591 8.976512 4.141972 36 1 0 -2.733926 7.069904 8.956931 37 1 0 -1.029184 6.767788 10.479554 38 1 0 0.623816 5.734975 11.975144 39 1 0 3.197290 4.970219 8.609490 40 1 0 1.519201 5.987896 7.105243 41 1 0 1.957974 8.676789 2.422370 42 1 0 0.457838 10.824857 -0.975040 43 1 0 -1.571152 11.482239 0.371396 44 1 0 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6.333104 9.520158 4.973995 5.918813 18 C 2.540692 6.346390 8.771075 4.069494 5.336441 19 C 8.183348 11.567879 12.239156 7.971784 9.161687 20 C 3.979761 7.629692 9.468514 4.746037 6.046890 21 C 4.695408 8.721528 10.825984 6.070224 7.045371 22 C 6.069392 9.946162 11.621585 6.956299 7.953975 23 C 6.759371 10.210738 11.200746 6.758590 7.995042 24 C 6.292598 9.301519 9.895113 5.600522 7.130583 25 C 4.977810 7.982465 8.958204 4.462490 6.107433 26 C 5.260605 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654949 28 C 7.588037 4.075698 1.342902 4.032856 4.671298 29 C 7.834919 3.615025 2.350759 4.945468 5.144012 30 C 6.921815 2.342287 3.607605 4.795735 4.706060 31 C 5.601525 1.352775 4.066060 3.684372 3.676238 32 H 7.996720 6.915251 6.805638 4.783536 3.123007 33 H 6.773490 3.408128 5.051731 4.296222 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237391 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243667 10.599966 6.037769 6.842581 37 H 4.419284 8.733948 11.357567 6.574321 7.300257 38 H 6.766167 10.809413 12.671116 7.978636 8.805132 39 H 7.118210 9.740331 9.732065 5.787294 7.454995 40 H 4.921870 7.361142 7.946756 3.611222 5.605502 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112975 43 H 7.363313 2.554622 4.507585 5.765148 5.436250 44 H 4.147551 2.310565 6.148625 3.359227 2.072243 45 H 3.493725 3.840094 6.765681 2.719871 2.043210 46 H 4.204661 4.648918 5.471700 2.621515 5.175839 47 H 3.462403 4.386882 6.570147 3.939622 5.954463 48 H 4.608774 3.468555 4.877589 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440204 6.428829 0.000000 9 N 9.174310 11.262337 7.627447 0.000000 10 C 1.320809 1.357195 5.733684 9.949264 0.000000 11 C 2.201495 1.321381 5.661943 11.333829 2.085491 12 C 2.431347 3.599747 3.369475 10.035819 3.469843 13 C 3.294097 4.408516 2.965741 10.002561 4.286391 14 C 4.606000 5.890922 2.475703 10.044542 5.723480 15 C 5.733889 6.924707 3.169296 10.357388 6.776256 16 C 4.709289 6.425941 1.304314 8.888202 5.980349 17 C 6.026520 8.034776 2.305407 7.756077 7.342361 18 C 5.239036 7.363629 1.377528 6.858529 6.544692 19 C 8.241488 10.387357 6.482331 1.162447 9.101391 20 C 5.627289 7.864359 2.461130 5.389824 6.850480 21 C 6.544137 8.796207 3.730672 4.829841 7.723934 22 C 7.267423 9.518144 4.875012 3.508292 8.339691 23 C 7.187707 9.398166 5.085758 2.591224 8.166561 24 C 6.361088 8.529357 4.248287 3.509031 7.341319 25 C 5.528316 7.723608 2.867694 4.831147 6.642108 26 C 4.020021 4.364045 4.422004 11.336533 4.649147 27 C 4.392772 4.472592 5.178354 11.502847 4.771725 28 C 5.477263 5.047314 6.527625 12.816205 5.617906 29 C 6.168899 5.503010 7.202513 13.906875 6.291069 30 C 5.910147 5.410799 6.683837 13.779427 6.198067 31 C 4.904459 4.860918 5.358900 12.560479 5.426618 32 H 2.100158 2.150233 6.354092 9.653327 1.081882 33 H 3.230263 2.148814 6.155130 12.277559 3.145609 34 H 3.250704 5.033357 1.907763 8.156678 4.390497 35 H 5.082882 6.124313 3.320606 10.941213 6.138535 36 H 6.896279 8.924535 3.349373 7.712748 8.196454 37 H 6.916038 9.122433 4.071973 5.633673 8.120445 38 H 8.100661 10.332442 5.833657 3.490685 9.141737 39 H 6.617785 8.672913 4.888206 3.492413 7.477129 40 H 5.113159 7.202300 2.520603 5.645557 6.203437 41 H 4.183822 4.542644 4.921152 10.694481 4.576751 42 H 7.116281 6.228518 8.275873 14.908417 7.115922 43 H 6.706927 6.081067 7.445289 14.692669 6.967127 44 H 3.259191 3.956115 4.080556 10.965840 4.116206 45 H 2.519571 4.185867 2.760089 9.209528 3.748490 46 H 5.634117 6.957473 2.985756 9.629466 6.661377 47 H 6.633651 7.914396 3.468600 10.539654 7.738003 48 H 6.077374 6.932104 4.175958 11.318650 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965544 2.519061 1.503228 2.479230 17 C 7.206677 4.782649 4.811810 3.912256 4.669378 18 C 6.668399 4.379652 4.264191 3.667535 4.343077 19 C 10.372459 8.959372 8.919460 8.913839 9.256539 20 C 7.384576 5.359479 5.276394 4.929843 5.474043 21 C 8.377959 6.405275 6.523199 6.142312 6.763311 22 C 9.257168 7.483815 7.588856 7.339880 7.878807 23 C 9.254689 7.671063 7.620576 7.537463 7.927701 24 C 8.365482 6.824780 6.588371 6.593487 6.867883 25 C 7.388019 5.626403 5.333141 5.231902 5.558178 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722117 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654218 29 C 4.687381 5.081692 4.350803 5.121834 5.093487 30 C 4.352959 4.392765 3.848346 4.420319 4.634647 31 C 3.662051 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456585 5.211672 6.627658 7.626976 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393246 2.660800 1.921889 2.471306 3.063476 35 H 4.900340 2.736175 2.167519 1.093514 2.153953 36 H 8.125357 5.740520 5.871100 4.948550 5.668962 37 H 8.624009 6.561611 6.817068 6.309184 7.040486 38 H 10.097009 8.346866 8.551740 8.271210 8.857158 39 H 8.612322 7.280005 6.928637 7.069270 7.210605 40 H 6.834583 5.136160 4.614365 4.607185 4.787175 41 H 4.015235 3.823540 2.724450 3.859962 3.813352 42 H 5.519588 6.129675 5.434664 6.172694 6.057646 43 H 4.999100 5.073584 4.697649 5.095491 5.347857 44 H 2.719972 1.091225 2.188401 2.810802 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066947 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749564 10.282114 6.756337 27 C 4.868423 7.230355 6.545454 10.513788 7.360893 28 C 6.122769 8.523084 7.898120 11.848202 8.740505 29 C 6.573663 8.983878 8.545986 12.899218 9.539434 30 C 5.869056 8.214325 7.959012 12.720562 9.088494 31 C 4.527720 6.852622 6.606899 11.480717 7.760638 32 H 6.766102 7.943253 7.057137 8.899274 7.152629 33 H 5.721521 7.617194 7.213855 11.286187 8.078243 34 H 2.424905 4.172535 3.157306 7.094212 3.769957 35 H 2.118849 4.261690 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603758 2.939189 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674478 3.407269 40 H 3.779525 4.033440 2.685733 4.591233 2.151710 41 H 4.885279 7.126423 6.265725 9.748414 6.894350 42 H 7.638045 10.050784 9.622582 13.916735 10.609860 43 H 6.514817 8.776122 8.661960 13.615660 9.866205 44 H 3.377437 5.133832 5.001943 9.873147 6.122239 45 H 2.553699 3.920522 3.531729 8.119376 4.475504 46 H 2.763882 4.792073 4.182826 8.565716 5.078429 47 H 2.689415 4.480473 4.393010 9.429880 5.578908 48 H 3.434330 5.703754 5.399355 10.233998 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030446 9.070784 9.022839 7.913541 6.703400 27 C 8.694179 9.600963 9.353260 8.130383 7.046300 28 C 10.076947 10.983913 10.711871 9.467199 8.407668 29 C 10.839563 11.846178 11.700408 10.510416 9.369544 30 C 10.323218 11.429822 11.446944 10.351620 9.121682 31 C 8.969771 10.100251 10.178812 9.135867 7.874094 32 H 7.935237 8.383771 8.106392 7.335155 6.827063 33 H 9.098253 10.062470 10.118086 9.212551 8.154969 34 H 5.102221 5.996370 5.841029 4.723040 3.529150 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245273 9.037407 8.658446 7.383502 6.400740 42 H 11.916879 12.912456 12.737794 11.527238 10.408346 43 H 11.054545 12.213351 12.313457 11.264010 10.001440 44 H 7.089069 8.246176 8.555595 7.777345 6.541463 45 H 5.419157 6.518019 6.812560 6.091493 4.901694 46 H 6.433538 7.420458 7.299722 6.144570 4.914769 47 H 6.773997 7.930223 8.086159 7.123696 5.812321 48 H 7.826131 8.928374 8.927832 7.816197 6.534735 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619007 5.602831 6.421567 7.185117 7.198484 33 H 3.146051 3.667048 4.075629 4.067775 3.593449 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306589 9.594205 10.024419 9.210167 37 H 8.335682 9.140626 10.510388 11.159358 10.518566 38 H 10.050189 10.625924 12.011072 12.843945 12.381483 39 H 8.135182 8.166957 9.449439 10.585149 10.568392 40 H 5.882134 6.108445 7.447381 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928774 4.984974 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321362 3.651561 4.732837 5.438467 5.221470 47 H 4.004153 4.723182 5.635488 5.956697 5.402650 48 H 2.662883 3.187415 3.923983 4.232596 3.845217 31 32 33 34 35 31 C 0.000000 32 H 6.464853 0.000000 33 H 3.094776 4.161744 0.000000 34 H 4.431292 5.021868 4.968819 0.000000 35 H 2.829145 7.117636 4.768026 3.475604 0.000000 36 H 7.850472 8.748181 8.540558 5.215073 5.204979 37 H 9.141742 8.398336 9.278435 5.632268 6.814799 38 H 11.035870 9.143826 10.905562 7.021002 8.938997 39 H 9.430089 7.381593 9.485110 5.010788 8.078681 40 H 7.114305 6.455515 7.563522 2.741025 5.624198 41 H 3.368866 5.263984 4.229904 3.170420 4.520192 42 H 3.389600 7.965424 4.834763 6.929699 6.060202 43 H 2.135722 7.988074 4.097727 6.552744 4.572316 44 H 2.805730 5.153782 2.678464 3.641383 2.557891 45 H 4.104093 4.597999 3.787166 2.554564 3.024515 46 H 4.246284 7.404450 6.242962 2.640672 3.062152 47 H 4.424729 8.586368 6.822057 3.872559 2.512545 48 H 3.062970 7.870794 5.724474 3.738024 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305602 0.000000 38 H 4.708086 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763253 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802591 10.084133 7.318129 5.417745 42 H 11.087428 12.242498 13.915520 11.560475 9.477006 43 H 9.722764 11.166675 13.133769 11.533023 9.224032 44 H 6.024561 7.104028 9.055578 8.290702 6.096701 45 H 4.825728 5.525559 7.338754 6.660927 4.586991 46 H 5.803483 6.868652 8.445214 6.372346 4.036977 47 H 5.371169 6.958308 8.858500 7.543635 5.157178 48 H 6.700471 8.105881 9.917540 8.081713 5.697192 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984920 4.528542 0.000000 45 H 4.562662 7.194098 6.082347 1.772483 0.000000 46 H 3.490575 6.393711 6.056789 4.762208 4.403497 47 H 4.891592 6.870749 5.982614 4.904772 4.822385 48 H 3.550469 5.129568 4.542701 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9695826577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000014 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1280 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1330 709. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000000502 0.000000157 2 9 0.000000301 0.000001000 0.000000598 3 9 -0.000000226 0.000000562 -0.000000006 4 8 -0.000000111 0.000000015 -0.000000069 5 7 0.000000619 -0.000000173 0.000000506 6 7 0.000000474 -0.000000420 0.000000204 7 7 0.000000927 -0.000000284 0.000000549 8 7 -0.000000212 0.000000017 -0.000000126 9 7 -0.000000501 -0.000001911 -0.000001102 10 6 0.000000710 -0.000000667 0.000000447 11 6 0.000000612 -0.000000096 0.000000636 12 6 0.000000427 0.000000212 0.000000403 13 6 0.000000052 0.000000330 0.000000158 14 6 -0.000000129 0.000000577 0.000000079 15 6 -0.000000453 0.000000741 -0.000000132 16 6 -0.000000008 0.000000291 0.000000072 17 6 -0.000000077 0.000000042 -0.000000030 18 6 -0.000000123 -0.000000137 -0.000000266 19 6 -0.000000166 -0.000001788 -0.000000697 20 6 -0.000000220 -0.000000555 -0.000000358 21 6 -0.000000135 -0.000000724 -0.000000396 22 6 -0.000000311 -0.000001068 -0.000000500 23 6 -0.000000412 -0.000001225 -0.000000786 24 6 -0.000000403 -0.000001049 -0.000000871 25 6 -0.000000402 -0.000000711 -0.000000574 26 6 0.000000034 0.000000559 0.000000229 27 6 -0.000000105 0.000000458 0.000000087 28 6 -0.000000101 0.000000673 0.000000149 29 6 0.000000020 0.000000999 0.000000361 30 6 0.000000155 0.000001104 0.000000522 31 6 0.000000176 0.000000873 0.000000446 32 1 0.000000788 -0.000000902 0.000000336 33 1 0.000000737 0.000000267 0.000000686 34 1 -0.000000126 -0.000000101 -0.000000144 35 1 -0.000000008 0.000000794 0.000000270 36 1 -0.000000054 0.000000019 -0.000000041 37 1 0.000000004 -0.000000643 -0.000000221 38 1 -0.000000109 -0.000001284 -0.000000510 39 1 -0.000000503 -0.000001205 -0.000000860 40 1 -0.000000421 -0.000000550 -0.000000535 41 1 -0.000000195 0.000000204 -0.000000097 42 1 0.000000016 0.000001157 0.000000413 43 1 0.000000261 0.000001353 0.000000689 44 1 0.000000506 0.000000379 0.000000563 45 1 0.000000397 0.000000018 0.000000317 46 1 -0.000000580 0.000000514 -0.000000308 47 1 -0.000000578 0.000000900 -0.000000175 48 1 -0.000000468 0.000000932 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001911 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000031 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.82D-11 DEPred=-2.07D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.10376061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23731 0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 -0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 -0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12673 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.570693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976215 6.694765 2 9 0 -1.996083 10.814599 2.800343 3 9 0 2.385668 9.362118 -0.037220 4 8 0 1.081142 8.426678 4.478196 5 7 0 1.112120 11.203151 5.091037 6 7 0 2.121024 10.930787 5.943349 7 7 0 2.693686 12.620077 4.554209 8 7 0 -0.489479 7.380939 6.490353 9 7 0 3.765183 4.212915 11.971177 10 6 0 3.042584 11.805239 5.581967 11 6 0 1.470632 12.207263 4.271770 12 6 0 -0.110442 10.433807 5.115695 13 6 0 -0.055380 9.193670 4.183585 14 6 0 -1.352722 8.342381 4.378589 15 6 0 -1.365416 7.118366 3.455845 16 6 0 -1.475690 7.893890 5.808075 17 6 0 -2.183920 7.277331 8.050173 18 6 0 -0.864560 7.032009 7.769081 19 6 0 2.980342 4.693060 11.260707 20 6 0 0.123023 6.437692 8.679483 21 6 0 -0.115300 6.360941 10.059319 22 6 0 0.815491 5.787384 10.908881 23 6 0 2.015231 5.282807 10.387687 24 6 0 2.268813 5.360830 9.012044 25 6 0 1.328263 5.933744 8.171157 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184629 9.290382 1.977402 28 6 0 1.298763 9.721223 0.664966 29 6 0 0.334481 10.506830 0.054044 30 6 0 -0.784009 10.869553 0.796804 31 6 0 -0.896215 10.438669 2.108269 32 1 0 3.999159 11.859969 6.084398 33 1 0 0.817767 12.603228 3.506332 34 1 0 0.899802 7.981509 5.328988 35 1 0 -2.211592 8.976517 4.141975 36 1 0 -2.733930 7.069892 8.956927 37 1 0 -1.029201 6.767755 10.479550 38 1 0 0.623801 5.734948 11.975140 39 1 0 3.197308 4.970258 8.609495 40 1 0 1.519216 5.987929 7.105248 41 1 0 1.957969 8.676785 2.422368 42 1 0 0.457834 10.824855 -0.975041 43 1 0 -1.571153 11.482241 0.371397 44 1 0 -0.941231 11.084643 4.838252 45 1 0 -0.252087 10.109418 6.148105 46 1 0 -0.484098 6.498939 3.637845 47 1 0 -2.259496 6.516013 3.635507 48 1 0 -1.365087 7.426625 2.407479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915347 0.000000 3 F 8.709986 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440890 3.880615 5.595565 2.843473 0.000000 6 N 5.929243 5.180981 6.188535 3.081978 1.348521 7 N 7.626379 5.322568 5.638297 4.493403 2.190254 8 N 2.553722 5.260804 7.402753 2.758477 4.374073 9 N 9.342943 12.683793 13.138453 9.005811 10.160634 10 C 7.209986 5.840116 6.162438 4.059586 2.080916 11 C 6.591085 4.015311 5.244000 3.806197 1.344607 12 C 4.083924 3.010232 5.825085 2.419678 1.444700 13 C 4.031224 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002772 5.874930 2.437359 3.842790 15 C 3.712592 3.806516 5.595227 2.956777 5.049505 16 C 1.734743 4.224666 7.157741 2.930840 4.261702 17 C 1.713113 6.333108 9.520158 4.973997 5.918820 18 C 2.540692 6.346392 8.771074 4.069494 5.336442 19 C 8.183348 11.567878 12.239155 7.971783 9.161680 20 C 3.979761 7.629693 9.468513 4.746037 6.046889 21 C 4.695407 8.721534 10.825988 6.070229 7.045381 22 C 6.069392 9.946166 11.621588 6.956303 7.953982 23 C 6.759371 10.210737 11.200745 6.758589 7.995036 24 C 6.292599 9.301514 9.895107 5.600515 7.130565 25 C 4.977811 7.982460 8.958198 4.462482 6.107415 26 C 5.260608 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346560 2.647766 3.654951 28 C 7.588037 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144014 30 C 6.921818 2.342287 3.607605 4.795735 4.706062 31 C 5.601528 1.352775 4.066060 3.684372 3.676240 32 H 7.996725 6.915254 6.805646 4.783534 3.123007 33 H 6.773502 3.408132 5.051720 4.296214 2.134982 34 H 4.098492 4.775625 5.736730 0.977193 3.237388 35 H 2.843255 2.285819 6.224883 3.355214 4.111652 36 H 2.447841 7.243671 10.599966 6.037770 6.842590 37 H 4.419283 8.733958 11.357575 6.574330 7.300278 38 H 6.766167 10.809420 12.671123 7.978643 8.805145 39 H 7.118211 9.740323 9.732055 5.787282 7.454966 40 H 4.921871 7.361133 7.946744 3.611206 5.605472 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112978 43 H 7.363316 2.554622 4.507585 5.765148 5.436253 44 H 4.147563 2.310565 6.148625 3.359227 2.072244 45 H 3.493733 3.840093 6.765682 2.719872 2.043209 46 H 4.204656 4.648917 5.471696 2.621516 5.175837 47 H 3.462395 4.386882 6.570144 3.939623 5.954463 48 H 4.608770 3.468554 4.877587 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440198 6.428823 0.000000 9 N 9.174299 11.262322 7.627448 0.000000 10 C 1.320809 1.357195 5.733678 9.949248 0.000000 11 C 2.201494 1.321381 5.661939 11.333818 2.085491 12 C 2.431346 3.599747 3.369474 10.035816 3.469843 13 C 3.294098 4.408513 2.965740 10.002560 4.286390 14 C 4.606000 5.890920 2.475703 10.044542 5.723479 15 C 5.733890 6.924704 3.169298 10.357392 6.776255 16 C 4.709288 6.425940 1.304314 8.888203 5.980348 17 C 6.026524 8.034783 2.305407 7.756078 7.342365 18 C 5.239034 7.363628 1.377528 6.858529 6.544690 19 C 8.241478 10.387343 6.482332 1.162447 9.101377 20 C 5.627285 7.864355 2.461130 5.389825 6.850474 21 C 6.544146 8.796217 3.730674 4.829842 7.723943 22 C 7.267428 9.518149 4.875013 3.508292 8.339696 23 C 7.187698 9.398154 5.085759 2.591224 8.166549 24 C 6.361065 8.529330 4.248286 3.509031 7.341291 25 C 5.528294 7.723583 2.867693 4.831147 6.642082 26 C 4.020025 4.364044 4.422004 11.336532 4.649150 27 C 4.392778 4.472589 5.178353 11.502846 4.771728 28 C 5.477270 5.047313 6.527624 12.816204 5.617911 29 C 6.168906 5.503012 7.202512 13.906874 6.291074 30 C 5.910152 5.410802 6.683837 13.779426 6.198072 31 C 4.904463 4.860921 5.358900 12.560477 5.426622 32 H 2.100158 2.150233 6.354085 9.653308 1.081882 33 H 3.230262 2.148814 6.155126 12.277549 3.145609 34 H 3.250702 5.033350 1.907762 8.156677 4.390492 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896284 8.924544 3.349373 7.712749 8.196461 37 H 6.916058 9.122457 4.071976 5.633673 8.120467 38 H 8.100674 10.332456 5.833658 3.490685 9.141751 39 H 6.617751 8.672872 4.888205 3.492414 7.477087 40 H 5.113123 7.202261 2.520601 5.645557 6.203396 41 H 4.183828 4.542639 4.921150 10.694480 4.576753 42 H 7.116288 6.228520 8.275873 14.908416 7.115928 43 H 6.706931 6.081072 7.445289 14.692668 6.967132 44 H 3.259190 3.956117 4.080557 10.965838 4.116206 45 H 2.519569 4.185868 2.760088 9.209526 3.748489 46 H 5.634118 6.957468 2.985759 9.629472 6.661374 47 H 6.633651 7.914393 3.468602 10.539659 7.738001 48 H 6.077376 6.932101 4.175960 11.318654 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379087 1.552353 0.000000 14 C 4.787489 2.541780 1.563910 0.000000 15 C 5.882667 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206685 4.782657 4.811812 3.912256 4.669375 18 C 6.668400 4.379655 4.264192 3.667535 4.343077 19 C 10.372450 8.959369 8.919459 8.913840 9.256543 20 C 7.384574 5.359480 5.276395 4.929843 5.474044 21 C 8.377970 6.405285 6.523204 6.142313 6.763309 22 C 9.257175 7.483822 7.588860 7.339882 7.878808 23 C 9.254681 7.671062 7.620575 7.537464 7.927704 24 C 8.365461 6.824770 6.588365 6.593486 6.867889 25 C 7.387999 5.626392 5.333134 5.231901 5.558184 26 C 3.299394 2.514436 1.523585 2.534723 2.994945 27 C 3.722112 3.582389 2.532631 3.619745 3.661444 28 C 4.383944 4.722565 3.806927 4.766820 4.654216 29 C 4.687379 5.081693 4.350804 5.121834 5.093485 30 C 4.352960 4.392765 3.848346 4.420319 4.634645 31 C 3.662052 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211672 6.627657 7.626976 33 H 1.081165 2.856223 3.584152 4.860728 5.903604 34 H 4.393239 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125368 5.740529 5.871103 4.948549 5.668957 37 H 8.624032 6.561630 6.817079 6.309187 7.040483 38 H 10.097024 8.346878 8.551747 8.271212 8.857157 39 H 8.612288 7.279988 6.928627 7.069268 7.210612 40 H 6.834549 5.136140 4.614351 4.607183 4.787184 41 H 4.015228 3.823540 2.724450 3.859961 3.813350 42 H 5.519587 6.129676 5.434664 6.172694 6.057644 43 H 4.999102 5.073584 4.697649 5.095491 5.347855 44 H 2.719974 1.091225 2.188402 2.810804 4.221651 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066942 4.219815 2.782661 2.168291 1.092490 47 H 6.834399 4.707281 3.511177 2.170260 1.092926 48 H 5.862711 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719499 3.025827 2.501382 3.715934 1.402369 22 C 5.975374 4.403251 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240694 5.749565 10.282113 6.756337 27 C 4.868422 7.230355 6.545454 10.513787 7.360892 28 C 6.122769 8.523084 7.898120 11.848201 8.740505 29 C 6.573663 8.983879 8.545986 12.899217 9.539434 30 C 5.869056 8.214327 7.959012 12.720561 9.088494 31 C 4.527720 6.852624 6.606900 11.480716 7.760639 32 H 6.766100 7.943256 7.057133 8.899256 7.152621 33 H 5.721523 7.617204 7.213858 11.286179 8.078242 34 H 2.424905 4.172536 3.157306 7.094211 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825994 2.737685 2.728292 4.581593 2.162592 38 H 6.863060 5.066322 4.646345 2.673804 3.406756 39 H 6.183243 5.881585 4.632050 2.674479 3.407269 40 H 3.779525 4.033442 2.685734 4.591233 2.151710 41 H 4.885278 7.126423 6.265724 9.748413 6.894349 42 H 7.638045 10.050785 9.622582 13.916734 10.609860 43 H 6.514817 8.776124 8.661961 13.615659 9.866205 44 H 3.377440 5.133842 5.001948 9.873145 6.122242 45 H 2.553700 3.920531 3.531733 8.119374 4.475506 46 H 2.763882 4.792069 4.182825 8.565721 5.078431 47 H 2.689414 4.480467 4.393009 9.429885 5.578909 48 H 3.434330 5.703751 5.399355 10.234002 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427362 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030451 9.070788 9.022838 7.913535 6.703394 27 C 8.694183 9.600967 9.353259 8.130376 7.046293 28 C 10.076951 10.983917 10.711870 9.467192 8.407661 29 C 10.839568 11.846182 11.700407 10.510410 9.369538 30 C 10.323223 11.429826 11.446943 10.351614 9.121677 31 C 8.969777 10.100255 10.178811 9.135861 7.874088 32 H 7.935244 8.383774 8.106376 7.335123 6.827034 33 H 9.098264 10.062478 10.118080 9.212531 8.154951 34 H 5.102226 5.996373 5.841028 4.723034 3.529142 35 H 6.800782 8.069995 8.397526 7.540875 6.166308 36 H 2.928328 4.248922 5.272123 5.286905 4.290651 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396663 3.873380 3.393764 2.142667 1.084233 41 H 8.245278 9.037411 8.658445 7.383496 6.400732 42 H 11.916884 12.912460 12.737793 11.527232 10.408340 43 H 11.054550 12.213355 12.313456 11.264004 10.001435 44 H 7.089080 8.246184 8.555594 7.777336 6.541454 45 H 5.419169 6.518028 6.812559 6.091483 4.901683 46 H 6.433537 7.420459 7.299726 6.144577 4.914776 47 H 6.773993 7.930221 8.086162 7.123705 5.812329 48 H 7.826130 8.928374 8.927835 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602836 6.421574 7.185125 7.198491 33 H 3.146044 3.667037 4.075619 4.067768 3.593446 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024421 9.210169 37 H 8.335692 9.140635 10.510397 11.159368 10.518575 38 H 10.050196 10.625931 12.011078 12.843952 12.381490 39 H 8.135172 8.166946 9.449428 10.585139 10.568383 40 H 5.882122 6.108432 7.447369 8.458341 8.302503 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486617 5.711448 6.135110 5.431129 46 H 3.321360 3.651557 4.732834 5.438464 5.221467 47 H 4.004152 4.723180 5.635486 5.956695 5.402648 48 H 2.662882 3.187414 3.923981 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464857 0.000000 33 H 3.094774 4.161744 0.000000 34 H 4.431292 5.021863 4.968812 0.000000 35 H 2.829146 7.117636 4.768028 3.475603 0.000000 36 H 7.850475 8.748186 8.540570 5.215074 5.204980 37 H 9.141752 8.398358 9.278459 5.632276 6.814803 38 H 11.035877 9.143838 10.905577 7.021008 8.938999 39 H 9.430079 7.381545 9.485079 5.010778 8.078679 40 H 7.114294 6.455471 7.563492 2.741009 5.624195 41 H 3.368866 5.263989 4.229893 3.170420 4.520191 42 H 3.389600 7.965433 4.834756 6.929700 6.060202 43 H 2.135722 7.988081 4.097727 6.552744 4.572317 44 H 2.805729 5.153782 2.678467 3.641383 2.557893 45 H 4.104093 4.597998 3.787168 2.554564 3.024513 46 H 4.246282 7.404449 6.242955 2.640674 3.062152 47 H 4.424729 8.586367 6.822054 3.872560 2.512546 48 H 3.062968 7.870795 5.724469 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305596 0.000000 38 H 4.708084 2.456806 0.000000 39 H 6.301489 4.958979 4.305259 0.000000 40 H 4.763257 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802599 10.084139 7.318118 5.417731 42 H 11.087429 12.242507 13.915527 11.560465 9.476996 43 H 9.722767 11.166685 13.133776 11.533014 9.224023 44 H 6.024572 7.104048 9.055591 8.290687 6.096684 45 H 4.825738 5.525580 7.338768 6.660911 4.586971 46 H 5.803479 6.868648 8.445213 6.372357 4.036989 47 H 5.371162 6.958299 8.858496 7.543648 5.157192 48 H 6.700467 8.105879 9.917540 8.081720 5.697200 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562663 7.194098 6.082346 1.772483 0.000000 46 H 3.490571 6.393707 6.056787 4.762208 4.403497 47 H 4.891590 6.870747 5.982613 4.904773 4.822385 48 H 3.550468 5.129566 4.542699 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696322365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000006 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2412 2234. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000000497 0.000000126 2 9 0.000000273 0.000001004 0.000000604 3 9 -0.000000236 0.000000573 0.000000000 4 8 -0.000000103 0.000000002 -0.000000086 5 7 0.000000484 -0.000000057 0.000000359 6 7 0.000000676 -0.000000558 0.000000353 7 7 0.000000739 -0.000000412 0.000000653 8 7 -0.000000243 0.000000024 -0.000000205 9 7 -0.000000450 -0.000001940 -0.000001054 10 6 0.000000747 -0.000000533 0.000000352 11 6 0.000000815 0.000000058 0.000000571 12 6 0.000000326 0.000000100 0.000000411 13 6 0.000000039 0.000000305 0.000000134 14 6 -0.000000126 0.000000620 0.000000116 15 6 -0.000000437 0.000000715 -0.000000128 16 6 0.000000013 0.000000303 -0.000000036 17 6 -0.000000094 0.000000072 -0.000000022 18 6 -0.000000167 -0.000000185 -0.000000116 19 6 -0.000000444 -0.000001633 -0.000000949 20 6 -0.000000202 -0.000000560 -0.000000308 21 6 -0.000000113 -0.000000740 -0.000000396 22 6 -0.000000118 -0.000001125 -0.000000566 23 6 -0.000000354 -0.000001260 -0.000000714 24 6 -0.000000433 -0.000001091 -0.000000692 25 6 -0.000000352 -0.000000738 -0.000000529 26 6 0.000000039 0.000000580 0.000000243 27 6 -0.000000095 0.000000466 0.000000065 28 6 -0.000000094 0.000000654 0.000000184 29 6 0.000000014 0.000001007 0.000000361 30 6 0.000000171 0.000001103 0.000000481 31 6 0.000000198 0.000000870 0.000000470 32 1 0.000000745 -0.000000920 0.000000328 33 1 0.000000729 0.000000238 0.000000726 34 1 -0.000000119 -0.000000089 -0.000000147 35 1 -0.000000012 0.000000788 0.000000278 36 1 -0.000000026 0.000000025 -0.000000029 37 1 0.000000003 -0.000000601 -0.000000218 38 1 -0.000000104 -0.000001248 -0.000000536 39 1 -0.000000547 -0.000001220 -0.000000868 40 1 -0.000000441 -0.000000570 -0.000000575 41 1 -0.000000187 0.000000208 -0.000000103 42 1 0.000000016 0.000001157 0.000000418 43 1 0.000000256 0.000001352 0.000000694 44 1 0.000000518 0.000000401 0.000000533 45 1 0.000000389 0.000000002 0.000000372 46 1 -0.000000590 0.000000513 -0.000000315 47 1 -0.000000582 0.000000905 -0.000000170 48 1 -0.000000469 0.000000939 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000569 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 0.000000033 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -9.09D-12 DEPred=-2.57D-12 R= 3.54D+00 Trust test= 3.54D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.46830608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 -0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 -0.00000 -0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 -0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09867 0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07589 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 -0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 -0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 -0.00000 -0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 -0.00344 D11 -3.13439 0.00000 0.00000 -0.00000 -0.00000 -3.13439 D12 -3.10828 -0.00000 0.00000 -0.00000 -0.00000 -3.10828 D13 0.04396 -0.00000 0.00000 -0.00000 -0.00000 0.04396 D14 -1.56239 0.00000 0.00000 0.00001 0.00001 -1.56237 D15 2.57519 0.00000 0.00000 0.00001 0.00001 2.57520 D16 0.53494 0.00000 0.00000 0.00001 0.00001 0.53496 D17 1.53883 0.00000 0.00000 0.00002 0.00002 1.53885 D18 -0.60678 0.00000 0.00000 0.00002 0.00002 -0.60676 D19 -2.64702 0.00000 0.00000 0.00002 0.00002 -2.64701 D20 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D21 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13498 -0.00000 0.00000 -0.00000 -0.00000 -3.13498 D24 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D25 3.13313 -0.00000 0.00000 0.00000 0.00000 3.13313 D26 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D27 -3.12469 -0.00000 0.00000 -0.00000 -0.00000 -3.12469 D28 0.01361 -0.00000 0.00000 0.00000 0.00000 0.01361 D29 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-0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.123004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964421 7.976218 6.694764 2 9 0 -1.996083 10.814592 2.800342 3 9 0 2.385680 9.362132 -0.037214 4 8 0 1.081145 8.426677 4.478197 5 7 0 1.112111 11.203155 5.091036 6 7 0 2.121027 10.930789 5.943336 7 7 0 2.693659 12.620104 4.554214 8 7 0 -0.489477 7.380931 6.490350 9 7 0 3.765175 4.212900 11.971176 10 6 0 3.042574 11.805255 5.581957 11 6 0 1.470606 12.207282 4.271781 12 6 0 -0.110445 10.433801 5.115697 13 6 0 -0.055378 9.193666 4.183585 14 6 0 -1.352718 8.342374 4.378586 15 6 0 -1.365407 7.118359 3.455843 16 6 0 -1.475687 7.893884 5.808072 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864558 7.032008 7.769080 19 6 0 2.980335 4.693047 11.260707 20 6 0 0.123024 6.437690 8.679483 21 6 0 -0.115281 6.360980 10.059324 22 6 0 0.815508 5.787420 10.908886 23 6 0 2.015227 5.282798 10.387687 24 6 0 2.268791 5.360781 9.012038 25 6 0 1.328244 5.933699 8.171151 26 6 0 0.068230 9.646935 2.734247 27 6 0 1.184636 9.290387 1.977405 28 6 0 1.298772 9.721232 0.664971 29 6 0 0.334488 10.506836 0.054047 30 6 0 -0.784005 10.869553 0.796806 31 6 0 -0.896212 10.438667 2.108270 32 1 0 3.999154 11.859988 6.084380 33 1 0 0.817730 12.603251 3.506354 34 1 0 0.899806 7.981505 5.328987 35 1 0 -2.211590 8.976507 4.141970 36 1 0 -2.733925 7.069900 8.956929 37 1 0 -1.029164 6.767830 10.479558 38 1 0 0.623833 5.735015 11.975150 39 1 0 3.197270 4.970175 8.609486 40 1 0 1.519182 5.987855 7.105237 41 1 0 1.957978 8.676793 2.422372 42 1 0 0.457842 10.824862 -0.975037 43 1 0 -1.571150 11.482239 0.371398 44 1 0 -0.941238 11.084633 4.838256 45 1 0 -0.252086 10.109411 6.148107 46 1 0 -0.484088 6.498933 3.637845 47 1 0 -2.259486 6.516004 3.635501 48 1 0 -1.365074 7.426618 2.407476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915341 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440881 3.880610 5.595561 2.843478 0.000000 6 N 5.929242 5.180975 6.188514 3.081974 1.348521 7 N 7.626369 5.322557 5.638302 4.493419 2.190254 8 N 2.553723 5.260803 7.402755 2.758478 4.374078 9 N 9.342942 12.683794 13.138457 9.005814 10.160647 10 C 7.209983 5.840108 6.162422 4.059591 2.080916 11 C 6.591071 4.015302 5.244013 3.806214 1.344607 12 C 4.083914 3.010233 5.825084 2.419678 1.444700 13 C 4.031220 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842790 15 C 3.712598 3.806517 5.595231 2.956775 5.049506 16 C 1.734743 4.224664 7.157742 2.930840 4.261703 17 C 1.713113 6.333103 9.520159 4.973995 5.918813 18 C 2.540691 6.346389 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239158 7.971785 9.161692 20 C 3.979761 7.629691 9.468515 4.746037 6.046892 21 C 4.695408 8.721520 10.825979 6.070216 7.045356 22 C 6.069392 9.946155 11.621580 6.956293 7.953964 23 C 6.759370 10.210737 11.200748 6.758591 7.995045 24 C 6.292597 9.301525 9.895121 5.600530 7.130602 25 C 4.977808 7.982472 8.958213 4.462500 6.107453 26 C 5.260605 2.372589 3.623905 2.357199 3.010974 27 C 6.418348 3.621795 2.346560 2.647766 3.654947 28 C 7.588037 4.075698 1.342902 4.032856 4.671295 29 C 7.834918 3.615025 2.350759 4.945468 5.144008 30 C 6.921815 2.342287 3.607605 4.795734 4.706056 31 C 5.601524 1.352775 4.066060 3.684372 3.676235 32 H 7.996725 6.915245 6.805623 4.783537 3.123007 33 H 6.773483 3.408122 5.051752 4.296236 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237395 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243666 10.599967 6.037768 6.842581 37 H 4.419285 8.733932 11.357555 6.574307 7.300228 38 H 6.766168 10.809402 12.671108 7.978627 8.805112 39 H 7.118208 9.740343 9.732080 5.787308 7.455026 40 H 4.921867 7.361155 7.946771 3.611242 5.605539 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112971 43 H 7.363311 2.554621 4.507585 5.765148 5.436246 44 H 4.147546 2.310566 6.148626 3.359227 2.072243 45 H 3.493725 3.840096 6.765680 2.719871 2.043210 46 H 4.204661 4.648919 5.471703 2.621515 5.175840 47 H 3.462405 4.386882 6.570148 3.939622 5.954464 48 H 4.608775 3.468556 4.877589 3.357378 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440207 6.428834 0.000000 9 N 9.174318 11.262351 7.627447 0.000000 10 C 1.320809 1.357195 5.733690 9.949278 0.000000 11 C 2.201495 1.321381 5.661946 11.333838 2.085490 12 C 2.431347 3.599747 3.369474 10.035818 3.469843 13 C 3.294093 4.408519 2.965740 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044542 5.723481 15 C 5.733887 6.924711 3.169295 10.357387 6.776256 16 C 4.709292 6.425944 1.304314 8.888202 5.980353 17 C 6.026526 8.034777 2.305407 7.756077 7.342366 18 C 5.239041 7.363633 1.377528 6.858529 6.544698 19 C 8.241496 10.387370 6.482332 1.162447 9.101404 20 C 5.627295 7.864366 2.461130 5.389824 6.850488 21 C 6.544126 8.796193 3.730670 4.829842 7.723923 22 C 7.267414 9.518134 4.875010 3.508292 8.339684 23 C 7.187714 9.398177 5.085758 2.591224 8.166573 24 C 6.361112 8.529388 4.248289 3.509031 7.341351 25 C 5.528342 7.723639 2.867696 4.831147 6.642139 26 C 4.020013 4.364045 4.422004 11.336534 4.649142 27 C 4.392761 4.472595 5.178354 11.502849 4.771717 28 C 5.477251 5.047315 6.527625 12.816207 5.617896 29 C 6.168888 5.503007 7.202513 13.906876 6.291058 30 C 5.910138 5.410794 6.683837 13.779428 6.198058 31 C 4.904452 4.860914 5.358900 12.560479 5.426611 32 H 2.100158 2.150233 6.354098 9.653345 1.081882 33 H 3.230263 2.148814 6.155132 12.277567 3.145609 34 H 3.250704 5.033366 1.907764 8.156678 4.390502 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924535 3.349373 7.712746 8.196460 37 H 6.916013 9.122402 4.071969 5.633674 8.120418 38 H 8.100644 10.332420 5.833655 3.490685 9.141719 39 H 6.617821 8.672961 4.888209 3.492413 7.477176 40 H 5.113201 7.202350 2.520607 5.645557 6.203487 41 H 4.183811 4.542651 4.921152 10.694483 4.576746 42 H 7.116269 6.228514 8.275873 14.908418 7.115910 43 H 6.706919 6.081059 7.445289 14.692669 6.967117 44 H 3.259192 3.956113 4.080553 10.965838 4.116205 45 H 2.519574 4.185867 2.760088 9.209526 3.748492 46 H 5.634115 6.957481 2.985755 9.629465 6.661379 47 H 6.633650 7.914399 3.468601 10.539654 7.738004 48 H 6.077369 6.932106 4.175957 11.318649 6.976901 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379095 1.552353 0.000000 14 C 4.787492 2.541779 1.563910 0.000000 15 C 5.882674 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965543 2.519061 1.503228 2.479230 17 C 7.206674 4.782647 4.811809 3.912256 4.669380 18 C 6.668400 4.379649 4.264190 3.667535 4.343078 19 C 10.372468 8.959371 8.919461 8.913839 9.256539 20 C 7.384579 5.359476 5.276393 4.929843 5.474044 21 C 8.377944 6.405260 6.523190 6.142309 6.763313 22 C 9.257157 7.483802 7.588849 7.339878 7.878810 23 C 9.254695 7.671062 7.620575 7.537463 7.927700 24 C 8.365507 6.824791 6.588378 6.593489 6.867880 25 C 7.388044 5.626415 5.333149 5.231904 5.558175 26 C 3.299401 2.514435 1.523585 2.534723 2.994947 27 C 3.722125 3.582388 2.532631 3.619746 3.661448 28 C 4.383954 4.722564 3.806927 4.766821 4.654219 29 C 4.687383 5.081692 4.350804 5.121835 5.093488 30 C 4.352958 4.392765 3.848346 4.420319 4.634648 31 C 3.662050 3.108387 2.562023 3.123648 3.613936 32 H 3.130444 4.456586 5.211671 6.627659 7.626976 33 H 1.081165 2.856223 3.584164 4.860731 5.903616 34 H 4.393255 2.660800 1.921889 2.471306 3.063476 35 H 4.900339 2.736176 2.167519 1.093514 2.153953 36 H 8.125354 5.740517 5.871100 4.948550 5.668963 37 H 8.623977 6.561585 6.817053 6.309178 7.040490 38 H 10.096987 8.346847 8.551729 8.271207 8.857162 39 H 8.612361 7.280024 6.928650 7.069273 7.210600 40 H 6.834625 5.136185 4.614381 4.607190 4.787168 41 H 4.015246 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057648 43 H 4.999096 5.073584 4.697649 5.095491 5.347858 44 H 2.719968 1.091225 2.188401 2.810800 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066955 4.219815 2.782663 2.168291 1.092490 47 H 6.834404 4.707280 3.511177 2.170260 1.092926 48 H 5.862718 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607236 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719497 3.025830 2.501382 3.715934 1.402368 22 C 5.975372 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203360 4.267317 1.428777 2.798601 24 C 5.541040 4.942162 3.762422 2.451260 2.423765 25 C 4.157944 3.762348 2.485221 3.716716 1.401771 26 C 3.860733 6.240692 5.749563 10.282114 6.756336 27 C 4.868423 7.230355 6.545454 10.513789 7.360893 28 C 6.122770 8.523084 7.898120 11.848203 8.740505 29 C 6.573663 8.983878 8.545986 12.899220 9.539434 30 C 5.869056 8.214324 7.959011 12.720562 9.088493 31 C 4.527719 6.852621 6.606898 11.480717 7.760638 32 H 6.766106 7.943261 7.057145 8.899291 7.152639 33 H 5.721521 7.617188 7.213853 11.286194 8.078244 34 H 2.424905 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603756 2.939188 37 H 4.825988 2.737692 2.728291 4.581594 2.162592 38 H 6.863057 5.066325 4.646345 2.673804 3.406756 39 H 6.183245 5.881580 4.632050 2.674478 3.407269 40 H 3.779527 4.033436 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265725 9.748416 6.894351 42 H 7.638045 10.050784 9.622581 13.916736 10.609860 43 H 6.514816 8.776120 8.661959 13.615660 9.866204 44 H 3.377433 5.133826 5.001938 9.873144 6.122235 45 H 2.553699 3.920520 3.531726 8.119373 4.475501 46 H 2.763881 4.792073 4.182825 8.565715 5.078429 47 H 2.689416 4.480476 4.393012 9.429881 5.578910 48 H 3.434330 5.703755 5.399355 10.233997 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030438 9.070777 9.022839 7.913548 6.703408 27 C 8.694172 9.600958 9.353261 8.130390 7.046308 28 C 10.076940 10.983908 10.711872 9.467206 8.407676 29 C 10.839556 11.846172 11.700408 10.510423 9.369552 30 C 10.323211 11.429816 11.446944 10.351626 9.121689 31 C 8.969763 10.100244 10.178811 9.135873 7.874101 32 H 7.935228 8.383767 8.106407 7.335190 6.827098 33 H 9.098235 10.062457 10.118091 9.212573 8.154991 34 H 5.102215 5.996364 5.841029 4.723047 3.529159 35 H 6.800778 8.069991 8.397526 7.540878 6.166312 36 H 2.928334 4.248925 5.272120 5.286898 4.290643 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245267 9.037402 8.658448 7.383511 6.400749 42 H 11.916872 12.912451 12.737794 11.527245 10.408354 43 H 11.054536 12.213344 12.313457 11.264016 10.001446 44 H 7.089052 8.246161 8.555592 7.777353 6.541472 45 H 5.419140 6.518005 6.812557 6.091502 4.901705 46 H 6.433541 7.420461 7.299721 6.144565 4.914763 47 H 6.774005 7.930230 8.086159 7.123691 5.812315 48 H 7.826133 8.928375 8.927831 7.816194 6.534732 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618999 5.602821 6.421553 7.185103 7.198473 33 H 3.146062 3.667066 4.075647 4.067788 3.593455 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100213 36 H 7.294858 8.306590 9.594205 10.024419 9.210166 37 H 8.335668 9.140613 10.510375 11.159345 10.518551 38 H 10.050179 10.625915 12.011062 12.843935 12.381473 39 H 8.135195 8.166971 9.449452 10.585162 10.568405 40 H 5.882150 6.108462 7.447397 8.458367 8.302527 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990379 4.928775 4.984975 4.050223 45 H 3.459902 4.486615 5.711447 6.135110 5.431130 46 H 3.321364 3.651564 4.732841 5.438470 5.221472 47 H 4.004154 4.723183 5.635489 5.956698 5.402650 48 H 2.662883 3.187415 3.923984 4.232597 3.845218 31 32 33 34 35 31 C 0.000000 32 H 6.464844 0.000000 33 H 3.094780 4.161744 0.000000 34 H 4.431292 5.021872 4.968829 0.000000 35 H 2.829145 7.117636 4.768024 3.475604 0.000000 36 H 7.850472 8.748190 8.540550 5.215073 5.204980 37 H 9.141727 8.398311 9.278401 5.632256 6.814793 38 H 11.035860 9.143809 10.905538 7.020994 8.938993 39 H 9.430101 7.381645 9.485147 5.010800 8.078685 40 H 7.114319 6.455568 7.563562 2.741046 5.624203 41 H 3.368866 5.263975 4.229924 3.170420 4.520192 42 H 3.389600 7.965409 4.834775 6.929700 6.060202 43 H 2.135722 7.988063 4.097727 6.552745 4.572316 44 H 2.805731 5.153782 2.678457 3.641382 2.557890 45 H 4.104094 4.598001 3.787163 2.554563 3.024518 46 H 4.246286 7.404451 6.242974 2.640671 3.062152 47 H 4.424729 8.586369 6.822061 3.872559 2.512545 48 H 3.062971 7.870790 5.724482 3.738023 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305614 0.000000 38 H 4.708091 2.456808 0.000000 39 H 6.301479 4.958980 4.305259 0.000000 40 H 4.763245 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802579 10.084124 7.318144 5.417763 42 H 11.087428 12.242485 13.915511 11.560489 9.477020 43 H 9.722763 11.166660 13.133758 11.533035 9.224045 44 H 6.024556 7.103999 9.055557 8.290719 6.096722 45 H 4.825726 5.525530 7.338733 6.660944 4.587016 46 H 5.803483 6.868657 8.445218 6.372339 4.036967 47 H 5.371172 6.958320 8.858511 7.543626 5.157164 48 H 6.700473 8.105883 9.917543 8.081709 5.697187 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476566 5.984921 4.528543 0.000000 45 H 4.562661 7.194098 6.082348 1.772484 0.000000 46 H 3.490578 6.393714 6.056791 4.762207 4.403497 47 H 4.891594 6.870749 5.982614 4.904770 4.822386 48 H 3.550469 5.129569 4.542703 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9694269036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000023 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3639 726. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000491 0.000000183 2 9 0.000000336 0.000000985 0.000000592 3 9 -0.000000216 0.000000554 -0.000000010 4 8 -0.000000084 0.000000014 -0.000000052 5 7 0.000000760 -0.000000205 0.000000587 6 7 0.000000310 -0.000000312 0.000000152 7 7 0.000001035 -0.000000206 0.000000470 8 7 -0.000000133 -0.000000040 -0.000000093 9 7 -0.000000411 -0.000001976 -0.000001022 10 6 0.000000702 -0.000000773 0.000000519 11 6 0.000000412 -0.000000212 0.000000651 12 6 0.000000510 0.000000289 0.000000361 13 6 0.000000031 0.000000341 0.000000167 14 6 -0.000000105 0.000000527 0.000000056 15 6 -0.000000486 0.000000767 -0.000000130 16 6 -0.000000159 0.000000309 0.000000128 17 6 -0.000000070 0.000000065 -0.000000047 18 6 -0.000000099 -0.000000116 -0.000000327 19 6 -0.000000558 -0.000001522 -0.000001045 20 6 -0.000000214 -0.000000536 -0.000000451 21 6 -0.000000123 -0.000000775 -0.000000295 22 6 -0.000000138 -0.000001146 -0.000000547 23 6 -0.000000230 -0.000001338 -0.000000684 24 6 -0.000000422 -0.000001071 -0.000000621 25 6 -0.000000348 -0.000000694 -0.000000566 26 6 0.000000035 0.000000541 0.000000199 27 6 -0.000000111 0.000000447 0.000000109 28 6 -0.000000116 0.000000696 0.000000115 29 6 0.000000042 0.000000986 0.000000360 30 6 0.000000138 0.000001101 0.000000570 31 6 0.000000134 0.000000886 0.000000431 32 1 0.000000825 -0.000000894 0.000000347 33 1 0.000000762 0.000000295 0.000000683 34 1 -0.000000136 -0.000000099 -0.000000143 35 1 0.000000009 0.000000815 0.000000270 36 1 -0.000000097 0.000000027 -0.000000038 37 1 -0.000000024 -0.000000655 -0.000000216 38 1 -0.000000140 -0.000001274 -0.000000559 39 1 -0.000000549 -0.000001170 -0.000000879 40 1 -0.000000411 -0.000000551 -0.000000539 41 1 -0.000000207 0.000000206 -0.000000090 42 1 0.000000015 0.000001161 0.000000409 43 1 0.000000266 0.000001353 0.000000681 44 1 0.000000505 0.000000376 0.000000605 45 1 0.000000402 -0.000000005 0.000000274 46 1 -0.000000566 0.000000517 -0.000000305 47 1 -0.000000569 0.000000897 -0.000000178 48 1 -0.000000469 0.000000924 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000048 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 3.14D-11 DEPred=-1.12D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.19045883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 -0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 -0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 -0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 -0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 -0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 -0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 -0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92924 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.800993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964427 7.976214 6.694766 2 9 0 -1.996083 10.814601 2.800343 3 9 0 2.385665 9.362115 -0.037222 4 8 0 1.081140 8.426679 4.478196 5 7 0 1.112122 11.203150 5.091037 6 7 0 2.121023 10.930785 5.943354 7 7 0 2.693694 12.620069 4.554210 8 7 0 -0.489480 7.380940 6.490353 9 7 0 3.765186 4.212921 11.971177 10 6 0 3.042586 11.805233 5.581971 11 6 0 1.470639 12.207257 4.271769 12 6 0 -0.110442 10.433808 5.115694 13 6 0 -0.055381 9.193671 4.183585 14 6 0 -1.352723 8.342383 4.378590 15 6 0 -1.365420 7.118368 3.455846 16 6 0 -1.475691 7.893892 5.808075 17 6 0 -2.183921 7.277329 8.050172 18 6 0 -0.864561 7.032009 7.769081 19 6 0 2.980344 4.693064 11.260707 20 6 0 0.123023 6.437693 8.679483 21 6 0 -0.115305 6.360931 10.059318 22 6 0 0.815487 5.787376 10.908879 23 6 0 2.015232 5.282810 10.387687 24 6 0 2.268819 5.360843 9.012045 25 6 0 1.328269 5.933756 8.171158 26 6 0 0.068224 9.646935 2.734245 27 6 0 1.184627 9.290381 1.977401 28 6 0 1.298761 9.721221 0.664965 29 6 0 0.334479 10.506829 0.054043 30 6 0 -0.784010 10.869553 0.796804 31 6 0 -0.896216 10.438669 2.108269 32 1 0 3.999161 11.859962 6.084405 33 1 0 0.817778 12.603222 3.506327 34 1 0 0.899801 7.981510 5.328988 35 1 0 -2.211593 8.976520 4.141977 36 1 0 -2.733931 7.069891 8.956926 37 1 0 -1.029210 6.767736 10.479548 38 1 0 0.623793 5.734931 11.975138 39 1 0 3.197318 4.970280 8.609498 40 1 0 1.519225 5.987949 7.105250 41 1 0 1.957967 8.676784 2.422367 42 1 0 0.457832 10.824853 -0.975042 43 1 0 -1.571154 11.482241 0.371396 44 1 0 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6.333110 9.520157 4.973997 5.918821 18 C 2.540692 6.346393 8.771074 4.069494 5.336441 19 C 8.183348 11.567878 12.239153 7.971782 9.161675 20 C 3.979761 7.629693 9.468513 4.746037 6.046886 21 C 4.695407 8.721537 10.825991 6.070232 7.045386 22 C 6.069392 9.946169 11.621590 6.956305 7.953985 23 C 6.759371 10.210737 11.200744 6.758589 7.995031 24 C 6.292599 9.301511 9.895103 5.600510 7.130554 25 C 4.977811 7.982457 8.958194 4.462478 6.107403 26 C 5.260608 2.372589 3.623905 2.357199 3.010979 27 C 6.418349 3.621794 2.346561 2.647766 3.654952 28 C 7.588038 4.075698 1.342902 4.032856 4.671302 29 C 7.834921 3.615025 2.350759 4.945468 5.144016 30 C 6.921819 2.342287 3.607605 4.795735 4.706065 31 C 5.601530 1.352774 4.066060 3.684372 3.676243 32 H 7.996723 6.915258 6.805654 4.783533 3.123007 33 H 6.773508 3.408136 5.051712 4.296208 2.134982 34 H 4.098492 4.775625 5.736730 0.977193 3.237385 35 H 2.843255 2.285819 6.224883 3.355214 4.111652 36 H 2.447840 7.243673 10.599965 6.037770 6.842591 37 H 4.419283 8.733965 11.357580 6.574336 7.300290 38 H 6.766166 10.809424 12.671126 7.978647 8.805153 39 H 7.118212 9.740317 9.732048 5.787275 7.454950 40 H 4.921873 7.361127 7.946737 3.611196 5.605453 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112980 43 H 7.363317 2.554622 4.507585 5.765148 5.436255 44 H 4.147569 2.310565 6.148624 3.359227 2.072244 45 H 3.493735 3.840091 6.765683 2.719873 2.043209 46 H 4.204655 4.648916 5.471694 2.621516 5.175836 47 H 3.462392 4.386881 6.570144 3.939623 5.954462 48 H 4.608768 3.468552 4.877587 3.357383 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440195 6.428819 0.000000 9 N 9.174291 11.262310 7.627447 0.000000 10 C 1.320809 1.357195 5.733673 9.949236 0.000000 11 C 2.201494 1.321381 5.661936 11.333810 2.085491 12 C 2.431346 3.599747 3.369474 10.035814 3.469843 13 C 3.294099 4.408512 2.965740 10.002559 4.286390 14 C 4.605999 5.890920 2.475703 10.044542 5.723478 15 C 5.733890 6.924703 3.169298 10.357394 6.776254 16 C 4.709285 6.425939 1.304314 8.888203 5.980346 17 C 6.026522 8.034783 2.305407 7.756078 7.342363 18 C 5.239031 7.363626 1.377528 6.858529 6.544686 19 C 8.241470 10.387332 6.482332 1.162447 9.101365 20 C 5.627280 7.864350 2.461130 5.389824 6.850468 21 C 6.544149 8.796220 3.730675 4.829841 7.723945 22 C 7.267429 9.518150 4.875013 3.508292 8.339696 23 C 7.187691 9.398145 5.085759 2.591224 8.166539 24 C 6.361050 8.529313 4.248286 3.509031 7.341273 25 C 5.528279 7.723567 2.867692 4.831147 6.642064 26 C 4.020029 4.364044 4.422003 11.336531 4.649153 27 C 4.392783 4.472588 5.178352 11.502845 4.771731 28 C 5.477276 5.047314 6.527624 12.816203 5.617916 29 C 6.168911 5.503015 7.202512 13.906873 6.291080 30 C 5.910156 5.410807 6.683837 13.779425 6.198078 31 C 4.904466 4.860924 5.358900 12.560476 5.426626 32 H 2.100159 2.150233 6.354079 9.653293 1.081882 33 H 3.230262 2.148814 6.155125 12.277543 3.145610 34 H 3.250700 5.033345 1.907762 8.156676 4.390488 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896282 8.924545 3.349373 7.712750 8.196459 37 H 6.916068 9.122469 4.071978 5.633673 8.120477 38 H 8.100679 10.332462 5.833659 3.490685 9.141756 39 H 6.617730 8.672847 4.888203 3.492413 7.477061 40 H 5.113100 7.202236 2.520599 5.645556 6.203370 41 H 4.183833 4.542636 4.921150 10.694479 4.576756 42 H 7.116294 6.228524 8.275872 14.908414 7.115935 43 H 6.706936 6.081077 7.445289 14.692667 6.967138 44 H 3.259189 3.956118 4.080558 10.965837 4.116206 45 H 2.519567 4.185868 2.760088 9.209526 3.748489 46 H 5.634119 6.957465 2.985760 9.629474 6.661373 47 H 6.633650 7.914392 3.468603 10.539660 7.738000 48 H 6.077378 6.932101 4.175961 11.318656 6.976905 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379086 1.552353 0.000000 14 C 4.787488 2.541780 1.563910 0.000000 15 C 5.882665 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965547 2.519062 1.503228 2.479230 17 C 7.206687 4.782660 4.811813 3.912256 4.669374 18 C 6.668399 4.379657 4.264192 3.667535 4.343077 19 C 10.372442 8.959368 8.919458 8.913839 9.256545 20 C 7.384571 5.359481 5.276395 4.929843 5.474045 21 C 8.377975 6.405292 6.523208 6.142314 6.763309 22 C 9.257178 7.483827 7.588863 7.339883 7.878807 23 C 9.254675 7.671061 7.620574 7.537464 7.927705 24 C 8.365447 6.824764 6.588361 6.593486 6.867892 25 C 7.387986 5.626386 5.333130 5.231900 5.558186 26 C 3.299393 2.514436 1.523585 2.534722 2.994944 27 C 3.722109 3.582389 2.532631 3.619745 3.661444 28 C 4.383943 4.722565 3.806927 4.766820 4.654215 29 C 4.687380 5.081693 4.350803 5.121834 5.093484 30 C 4.352963 4.392765 3.848346 4.420318 4.634644 31 C 3.662054 3.108387 2.562023 3.123648 3.613933 32 H 3.130444 4.456585 5.211673 6.627657 7.626975 33 H 1.081165 2.856224 3.584149 4.860727 5.903602 34 H 4.393235 2.660799 1.921889 2.471306 3.063479 35 H 4.900342 2.736175 2.167519 1.093514 2.153953 36 H 8.125371 5.740531 5.871104 4.948549 5.668956 37 H 8.624045 6.561642 6.817085 6.309189 7.040481 38 H 10.097031 8.346886 8.551751 8.271213 8.857155 39 H 8.612268 7.279978 6.928621 7.069267 7.210616 40 H 6.834528 5.136128 4.614344 4.607182 4.787189 41 H 4.015224 3.823540 2.724450 3.859961 3.813349 42 H 5.519588 6.129676 5.434664 6.172693 6.057643 43 H 4.999106 5.073584 4.697649 5.095491 5.347854 44 H 2.719976 1.091225 2.188402 2.810805 4.221651 45 H 3.299901 1.091403 2.176379 2.732215 4.175422 46 H 6.066939 4.219815 2.782661 2.168291 1.092490 47 H 6.834398 4.707281 3.511177 2.170260 1.092926 48 H 5.862710 4.236946 2.827072 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371097 0.000000 19 C 7.735162 6.607238 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719500 3.025826 2.501382 3.715933 1.402369 22 C 5.975375 4.403250 3.772268 2.451103 2.423350 23 C 6.322747 5.203362 4.267318 1.428777 2.798602 24 C 5.541038 4.942166 3.762422 2.451260 2.423766 25 C 4.157942 3.762354 2.485222 3.716716 1.401771 26 C 3.860734 6.240695 5.749565 10.282112 6.756337 27 C 4.868422 7.230355 6.545454 10.513785 7.360892 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539434 30 C 5.869057 8.214327 7.959013 12.720560 9.088494 31 C 4.527721 6.852625 6.606900 11.480715 7.760639 32 H 6.766097 7.943253 7.057128 8.899243 7.152613 33 H 5.721524 7.617208 7.213858 11.286173 8.078241 34 H 2.424905 4.172536 3.157306 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603760 2.939190 37 H 4.825995 2.737683 2.728293 4.581593 2.162592 38 H 6.863061 5.066321 4.646345 2.673804 3.406756 39 H 6.183242 5.881586 4.632050 2.674479 3.407269 40 H 3.779524 4.033444 2.685734 4.591232 2.151710 41 H 4.885278 7.126422 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916733 10.609860 43 H 6.514818 8.776125 8.661962 13.615658 9.866205 44 H 3.377443 5.133847 5.001951 9.873145 6.122244 45 H 2.553700 3.920533 3.531734 8.119374 4.475508 46 H 2.763882 4.792068 4.182826 8.565723 5.078432 47 H 2.689414 4.480465 4.393009 9.429886 5.578909 48 H 3.434330 5.703750 5.399355 10.234003 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414856 2.789173 2.410114 1.385624 0.000000 26 C 8.030454 9.070790 9.022838 7.913531 6.703390 27 C 8.694186 9.600969 9.353258 8.130372 7.046289 28 C 10.076954 10.983919 10.711870 9.467189 8.407658 29 C 10.839571 11.846184 11.700406 10.510407 9.369535 30 C 10.323226 11.429829 11.446943 10.351611 9.121673 31 C 8.969780 10.100258 10.178811 9.135858 7.874085 32 H 7.935244 8.383772 8.106364 7.335101 6.827014 33 H 9.098271 10.062482 10.118075 9.212519 8.154939 34 H 5.102228 5.996375 5.841027 4.723030 3.529138 35 H 6.800783 8.069995 8.397526 7.540874 6.166307 36 H 2.928326 4.248922 5.272124 5.286907 4.290653 37 H 1.085037 2.132683 3.388521 3.874262 3.403218 38 H 2.146744 1.084621 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396663 3.873380 3.393764 2.142666 1.084233 41 H 8.245280 9.037412 8.658444 7.383491 6.400728 42 H 11.916887 12.912462 12.737792 11.527228 10.408337 43 H 11.054553 12.213357 12.313456 11.264001 10.001432 44 H 7.089088 8.246190 8.555595 7.777332 6.541450 45 H 5.419176 6.518034 6.812560 6.091479 4.901678 46 H 6.433536 7.420459 7.299728 6.144581 4.914780 47 H 6.773990 7.930219 8.086163 7.123709 5.812334 48 H 7.826130 8.928375 8.927836 7.816205 6.534742 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619014 5.602841 6.421581 7.185132 7.198497 33 H 3.146041 3.667031 4.075612 4.067765 3.593446 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294861 8.306590 9.594206 10.024421 9.210170 37 H 8.335698 9.140640 10.510403 11.159373 10.518582 38 H 10.050200 10.625935 12.011082 12.843956 12.381494 39 H 8.135166 8.166940 9.449421 10.585132 10.568377 40 H 5.882114 6.108424 7.447362 8.458335 8.302497 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740957 3.990377 4.928772 4.984972 4.050219 45 H 3.459902 4.486617 5.711448 6.135110 5.431128 46 H 3.321359 3.651556 4.732832 5.438462 5.221466 47 H 4.004152 4.723180 5.635485 5.956695 5.402648 48 H 2.662881 3.187414 3.923981 4.232593 3.845213 31 32 33 34 35 31 C 0.000000 32 H 6.464862 0.000000 33 H 3.094775 4.161744 0.000000 34 H 4.431292 5.021860 4.968807 0.000000 35 H 2.829146 7.117635 4.768030 3.475603 0.000000 36 H 7.850476 8.748182 8.540575 5.215074 5.204980 37 H 9.141759 8.398366 9.278473 5.632282 6.814805 38 H 11.035882 9.143842 10.905586 7.021011 8.939000 39 H 9.430073 7.381515 9.485061 5.010772 8.078677 40 H 7.114288 6.455443 7.563473 2.741000 5.624194 41 H 3.368866 5.263992 4.229884 3.170420 4.520191 42 H 3.389600 7.965441 4.834753 6.929700 6.060202 43 H 2.135722 7.988087 4.097729 6.552744 4.572317 44 H 2.805729 5.153782 2.678469 3.641383 2.557893 45 H 4.104092 4.597997 3.787169 2.554564 3.024511 46 H 4.246281 7.404448 6.242951 2.640675 3.062152 47 H 4.424728 8.586366 6.822053 3.872561 2.512546 48 H 3.062967 7.870796 5.724467 3.738027 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305591 0.000000 38 H 4.708082 2.456806 0.000000 39 H 6.301491 4.958979 4.305259 0.000000 40 H 4.763260 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802604 10.084143 7.318111 5.417723 42 H 11.087430 12.242513 13.915531 11.560459 9.476989 43 H 9.722768 11.166691 13.133780 11.533008 9.224017 44 H 6.024577 7.104061 9.055601 8.290679 6.096675 45 H 4.825740 5.525593 7.338777 6.660902 4.586960 46 H 5.803478 6.868647 8.445212 6.372362 4.036996 47 H 5.371159 6.958294 8.858492 7.543654 5.157201 48 H 6.700466 8.105878 9.917539 8.081724 5.697204 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528540 0.000000 45 H 4.562664 7.194098 6.082345 1.772483 0.000000 46 H 3.490570 6.393706 6.056785 4.762209 4.403498 47 H 4.891590 6.870746 5.982613 4.904775 4.822384 48 H 3.550469 5.129565 4.542698 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303840 0.0724298 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697384341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000028 -0.000008 0.000013 Rot= 1.000000 0.000000 -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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1410 582. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 0.000000498 0.000000093 2 9 0.000000255 0.000001013 0.000000602 3 9 -0.000000245 0.000000578 0.000000005 4 8 -0.000000122 0.000000014 -0.000000096 5 7 0.000000418 0.000000050 0.000000280 6 7 0.000000800 -0.000000668 0.000000426 7 7 0.000000577 -0.000000440 0.000000641 8 7 -0.000000269 0.000000041 -0.000000200 9 7 -0.000000451 -0.000001935 -0.000001053 10 6 0.000000744 -0.000000497 0.000000339 11 6 0.000000978 0.000000127 0.000000541 12 6 0.000000259 0.000000027 0.000000426 13 6 0.000000062 0.000000294 0.000000124 14 6 -0.000000138 0.000000626 0.000000133 15 6 -0.000000421 0.000000703 -0.000000132 16 6 0.000000022 0.000000339 -0.000000101 17 6 -0.000000074 0.000000073 -0.000000021 18 6 -0.000000190 -0.000000222 -0.000000043 19 6 -0.000000367 -0.000001694 -0.000000885 20 6 -0.000000223 -0.000000553 -0.000000280 21 6 -0.000000118 -0.000000727 -0.000000401 22 6 -0.000000152 -0.000001098 -0.000000567 23 6 -0.000000388 -0.000001238 -0.000000710 24 6 -0.000000437 -0.000001088 -0.000000761 25 6 -0.000000332 -0.000000764 -0.000000534 26 6 0.000000049 0.000000583 0.000000261 27 6 -0.000000087 0.000000471 0.000000049 28 6 -0.000000084 0.000000641 0.000000203 29 6 0.000000004 0.000001013 0.000000360 30 6 0.000000177 0.000001108 0.000000456 31 6 0.000000210 0.000000875 0.000000473 32 1 0.000000733 -0.000000923 0.000000325 33 1 0.000000742 0.000000207 0.000000763 34 1 -0.000000115 -0.000000090 -0.000000149 35 1 -0.000000016 0.000000777 0.000000283 36 1 -0.000000005 0.000000019 -0.000000025 37 1 0.000000009 -0.000000589 -0.000000228 38 1 -0.000000101 -0.000001241 -0.000000529 39 1 -0.000000544 -0.000001231 -0.000000870 40 1 -0.000000455 -0.000000569 -0.000000587 41 1 -0.000000183 0.000000208 -0.000000107 42 1 0.000000017 0.000001156 0.000000420 43 1 0.000000254 0.000001352 0.000000697 44 1 0.000000516 0.000000406 0.000000518 45 1 0.000000387 0.000000010 0.000000407 46 1 -0.000000596 0.000000511 -0.000000319 47 1 -0.000000585 0.000000905 -0.000000169 48 1 -0.000000470 0.000000942 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000052 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -7.28D-12 DEPred=-1.80D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.90259133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 -0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 -0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01488 D103 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 -0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.739121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976217 6.694763 2 9 0 -1.996082 10.814591 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478196 5 7 0 1.112109 11.203156 5.091036 6 7 0 2.121029 10.930788 5.943331 7 7 0 2.693651 12.620112 4.554215 8 7 0 -0.489477 7.380929 6.490350 9 7 0 3.765172 4.212896 11.971177 10 6 0 3.042572 11.805259 5.581953 11 6 0 1.470598 12.207288 4.271784 12 6 0 -0.110445 10.433799 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365404 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183916 7.277336 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980333 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679483 21 6 0 -0.115276 6.360991 10.059326 22 6 0 0.815512 5.787430 10.908888 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268784 5.360767 9.012037 25 6 0 1.328239 5.933686 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999153 11.859993 6.084373 33 1 0 0.817718 12.603259 3.506361 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211589 8.976505 4.141969 36 1 0 -2.733924 7.069900 8.956929 37 1 0 -1.029154 6.767852 10.479560 38 1 0 0.623842 5.735035 11.975153 39 1 0 3.197259 4.970152 8.609483 40 1 0 1.519172 5.987833 7.105234 41 1 0 1.957980 8.676794 2.422372 42 1 0 0.457845 10.824865 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252084 10.109408 6.148107 46 1 0 -0.484086 6.498932 3.637845 47 1 0 -2.259483 6.516002 3.635499 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915339 0.000000 3 F 8.709987 5.418598 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440880 3.880608 5.595559 2.843480 0.000000 6 N 5.929244 5.180973 6.188507 3.081973 1.348521 7 N 7.626367 5.322553 5.638304 4.493424 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005815 10.160651 10 C 7.209984 5.840104 6.162417 4.059593 2.080916 11 C 6.591068 4.015298 5.244018 3.806219 1.344607 12 C 4.083912 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712599 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333102 9.520159 4.973995 5.918812 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161695 20 C 3.979761 7.629690 9.468516 4.746037 6.046893 21 C 4.695408 8.721515 10.825976 6.070213 7.045349 22 C 6.069393 9.946151 11.621578 6.956290 7.953958 23 C 6.759370 10.210737 11.200749 6.758592 7.995048 24 C 6.292596 9.301528 9.895126 5.600534 7.130614 25 C 4.977808 7.982475 8.958218 4.462505 6.107465 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621795 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921814 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996727 6.915242 6.805614 4.783538 3.123007 33 H 6.773477 3.408118 5.051763 4.296243 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842580 37 H 4.419286 8.733924 11.357549 6.574300 7.300214 38 H 6.766169 10.809396 12.671104 7.978622 8.805102 39 H 7.118208 9.740348 9.732088 5.787316 7.455043 40 H 4.921866 7.361162 7.946780 3.611253 5.605559 41 H 6.555468 4.510836 2.588857 2.248957 3.770911 42 H 8.868625 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147541 2.310566 6.148627 3.359227 2.072242 45 H 3.493724 3.840097 6.765679 2.719870 2.043210 46 H 4.204662 4.648920 5.471705 2.621515 5.175841 47 H 3.462406 4.386882 6.570149 3.939622 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428838 0.000000 9 N 9.174324 11.262361 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949287 0.000000 11 C 2.201495 1.321381 5.661949 11.333844 2.085490 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408521 2.965740 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924714 3.169295 10.357387 6.776257 16 C 4.709294 6.425945 1.304313 8.888202 5.980355 17 C 6.026528 8.034777 2.305407 7.756076 7.342368 18 C 5.239044 7.363635 1.377528 6.858528 6.544702 19 C 8.241502 10.387379 6.482331 1.162447 9.101413 20 C 5.627299 7.864370 2.461131 5.389823 6.850493 21 C 6.544121 8.796187 3.730669 4.829841 7.723919 22 C 7.267411 9.518131 4.875009 3.508292 8.339682 23 C 7.187720 9.398184 5.085758 2.591224 8.166581 24 C 6.361126 8.529406 4.248290 3.509031 7.341369 25 C 5.528356 7.723656 2.867698 4.831146 6.642157 26 C 4.020009 4.364045 4.422004 11.336535 4.649139 27 C 4.392755 4.472597 5.178354 11.502850 4.771714 28 C 5.477244 5.047315 6.527626 12.816208 5.617891 29 C 6.168882 5.503005 7.202513 13.906878 6.291052 30 C 5.910133 5.410790 6.683837 13.779429 6.198052 31 C 4.904448 4.860911 5.358900 12.560479 5.426607 32 H 2.100159 2.150233 6.354103 9.653357 1.081882 33 H 3.230262 2.148814 6.155134 12.277572 3.145609 34 H 3.250704 5.033372 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896288 8.924534 3.349372 7.712744 8.196462 37 H 6.916001 9.122387 4.071967 5.633674 8.120405 38 H 8.100635 10.332411 5.833653 3.490685 9.141711 39 H 6.617842 8.672988 4.888210 3.492413 7.477203 40 H 5.113224 7.202377 2.520609 5.645557 6.203514 41 H 4.183805 4.542656 4.921153 10.694485 4.576744 42 H 7.116263 6.228511 8.275874 14.908420 7.115904 43 H 6.706914 6.081054 7.445289 14.692670 6.967111 44 H 3.259193 3.956111 4.080551 10.965837 4.116205 45 H 2.519576 4.185867 2.760087 9.209525 3.748493 46 H 5.634114 6.957485 2.985755 9.629464 6.661380 47 H 6.633650 7.914401 3.468601 10.539653 7.738004 48 H 6.077367 6.932107 4.175957 11.318648 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479230 17 C 7.206672 4.782644 4.811808 3.912257 4.669381 18 C 6.668400 4.379647 4.264189 3.667535 4.343078 19 C 10.372473 8.959371 8.919461 8.913839 9.256538 20 C 7.384581 5.359475 5.276393 4.929843 5.474044 21 C 8.377937 6.405252 6.523186 6.142308 6.763315 22 C 9.257151 7.483795 7.588846 7.339877 7.878811 23 C 9.254700 7.671061 7.620575 7.537463 7.927700 24 C 8.365521 6.824796 6.588382 6.593490 6.867878 25 C 7.388057 5.626421 5.333153 5.231905 5.558173 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383958 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093489 30 C 4.352957 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153952 36 H 8.125352 5.740515 5.871099 4.948550 5.668964 37 H 8.623961 6.561571 6.817045 6.309176 7.040493 38 H 10.096977 8.346837 8.551724 8.271205 8.857163 39 H 8.612382 7.280034 6.928657 7.069275 7.210597 40 H 6.834649 5.136198 4.614391 4.607192 4.787163 41 H 4.015252 3.823539 2.724450 3.859963 3.813353 42 H 5.519591 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719966 1.091225 2.188400 2.810799 4.221647 45 H 3.299897 1.091403 2.176379 2.732219 4.175424 46 H 6.066960 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236945 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230355 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740506 29 C 6.573663 8.983877 8.545986 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852620 6.606897 11.480717 7.760637 32 H 6.766109 7.943265 7.057150 8.899303 7.152646 33 H 5.721520 7.617184 7.213852 11.286199 8.078245 34 H 2.424906 4.172536 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489616 1.080623 2.215164 6.603755 2.939188 37 H 4.825987 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406755 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661959 13.615660 9.866204 44 H 3.377430 5.133822 5.001934 9.873143 6.122232 45 H 2.553699 3.920518 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565714 5.078429 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233996 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913552 6.703412 27 C 8.694169 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467211 8.407680 29 C 10.839553 11.846169 11.700409 10.510428 9.369556 30 C 10.323207 11.429813 11.446944 10.351630 9.121693 31 C 8.969759 10.100241 10.178811 9.135877 7.874105 32 H 7.935225 8.383766 8.106417 7.335211 6.827118 33 H 9.098227 10.062451 10.118095 9.212586 8.155003 34 H 5.102211 5.996362 5.841029 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272118 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245265 9.037400 8.658449 7.383516 6.400754 42 H 11.916869 12.912448 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313457 11.264020 10.001450 44 H 7.089043 8.246153 8.555590 7.777357 6.541476 45 H 5.419130 6.517997 6.812555 6.091507 4.901711 46 H 6.433542 7.420462 7.299720 6.144562 4.914760 47 H 6.774009 7.930233 8.086159 7.123688 5.812311 48 H 7.826133 8.928376 8.927830 7.816193 6.534730 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602815 6.421545 7.185096 7.198466 33 H 3.146068 3.667076 4.075657 4.067795 3.593457 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053269 4.100212 36 H 7.294857 8.306590 9.594205 10.024419 9.210166 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050174 10.625910 12.011058 12.843931 12.381467 39 H 8.135202 8.166979 9.449460 10.585169 10.568411 40 H 5.882158 6.108471 7.447405 8.458375 8.302535 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984976 4.050223 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635489 5.956698 5.402650 48 H 2.662884 3.187416 3.923985 4.232598 3.845219 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021875 4.968835 0.000000 35 H 2.829145 7.117637 4.768023 3.475605 0.000000 36 H 7.850471 8.748194 8.540545 5.215073 5.204980 37 H 9.141720 8.398300 9.278384 5.632250 6.814790 38 H 11.035854 9.143802 10.905527 7.020990 8.938991 39 H 9.430107 7.381675 9.485167 5.010806 8.078687 40 H 7.114327 6.455597 7.563583 2.741057 5.624205 41 H 3.368866 5.263971 4.229935 3.170420 4.520192 42 H 3.389600 7.965400 4.834781 6.929700 6.060201 43 H 2.135722 7.988056 4.097726 6.552745 4.572315 44 H 2.805731 5.153782 2.678454 3.641382 2.557889 45 H 4.104095 4.598003 3.787161 2.554563 3.024520 46 H 4.246287 7.404452 6.242980 2.640671 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062972 7.870788 5.724487 3.738022 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318153 5.417773 42 H 11.087428 12.242478 13.915506 11.560496 9.477028 43 H 9.722762 11.166653 13.133752 11.533042 9.224052 44 H 6.024551 7.103984 9.055546 8.290727 6.096733 45 H 4.825724 5.525515 7.338722 6.660953 4.587028 46 H 5.803484 6.868659 8.445220 6.372335 4.036961 47 H 5.371174 6.958326 8.858515 7.543620 5.157156 48 H 6.700474 8.105885 9.917544 8.081706 5.697183 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984922 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403497 47 H 4.891594 6.870750 5.982614 4.904768 4.822387 48 H 3.550469 5.129570 4.542704 4.412414 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693497582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000035 0.000010 -0.000016 Rot= 1.000000 -0.000000 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1717. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2268 260. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1717. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3131 1505. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000000461 0.000000233 2 9 0.000000339 0.000000981 0.000000601 3 9 -0.000000224 0.000000555 0.000000002 4 8 -0.000000028 0.000000003 -0.000000062 5 7 0.000000532 -0.000000314 0.000000544 6 7 0.000000426 -0.000000333 0.000000323 7 7 0.000001055 -0.000000405 0.000000654 8 7 0.000000011 -0.000000067 -0.000000170 9 7 -0.000000449 -0.000001957 -0.000001058 10 6 0.000000731 -0.000000543 0.000000274 11 6 0.000000611 -0.000000038 0.000000619 12 6 0.000000467 0.000000247 0.000000322 13 6 0.000000008 0.000000322 0.000000194 14 6 -0.000000091 0.000000500 0.000000072 15 6 -0.000000507 0.000000788 -0.000000121 16 6 -0.000000351 0.000000353 0.000000104 17 6 -0.000000128 0.000000089 -0.000000082 18 6 -0.000000179 -0.000000116 -0.000000208 19 6 -0.000000422 -0.000001593 -0.000000919 20 6 -0.000000183 -0.000000543 -0.000000470 21 6 -0.000000149 -0.000000765 -0.000000301 22 6 -0.000000226 -0.000001112 -0.000000523 23 6 -0.000000250 -0.000001332 -0.000000722 24 6 -0.000000401 -0.000001070 -0.000000680 25 6 -0.000000382 -0.000000662 -0.000000594 26 6 0.000000027 0.000000541 0.000000199 27 6 -0.000000071 0.000000431 0.000000081 28 6 -0.000000137 0.000000725 0.000000074 29 6 0.000000056 0.000000968 0.000000386 30 6 0.000000160 0.000001089 0.000000570 31 6 0.000000083 0.000000922 0.000000396 32 1 0.000000763 -0.000000930 0.000000342 33 1 0.000000710 0.000000300 0.000000660 34 1 -0.000000149 -0.000000106 -0.000000126 35 1 0.000000021 0.000000825 0.000000267 36 1 -0.000000091 0.000000037 -0.000000065 37 1 -0.000000004 -0.000000659 -0.000000215 38 1 -0.000000131 -0.000001270 -0.000000535 39 1 -0.000000532 -0.000001190 -0.000000884 40 1 -0.000000404 -0.000000565 -0.000000537 41 1 -0.000000207 0.000000202 -0.000000073 42 1 0.000000013 0.000001161 0.000000416 43 1 0.000000267 0.000001351 0.000000683 44 1 0.000000506 0.000000394 0.000000617 45 1 0.000000412 -0.000000017 0.000000290 46 1 -0.000000551 0.000000514 -0.000000301 47 1 -0.000000558 0.000000901 -0.000000181 48 1 -0.000000467 0.000000924 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000571 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 0.000000041 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -4.82D-11 DEPred=-2.74D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.18543881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54833 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 -0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 -0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 -0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 -0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 -0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 0.00000 -0.00000 -0.00000 1.91720 A22 1.92663 -0.00000 0.00000 0.00000 0.00000 1.92664 A23 1.87213 0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A25 1.91389 -0.00000 0.00000 0.00000 0.00000 1.91389 A26 1.92608 -0.00000 0.00000 -0.00000 -0.00000 1.92608 A27 1.94599 -0.00000 0.00000 -0.00000 -0.00000 1.94599 A28 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A29 1.88484 0.00000 0.00000 -0.00000 -0.00000 1.88484 A30 1.91083 -0.00000 0.00000 -0.00000 -0.00000 1.91083 A31 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A32 1.89076 0.00000 0.00000 0.00000 0.00000 1.89076 A33 1.92386 -0.00000 0.00000 -0.00000 -0.00000 1.92386 A34 1.92613 0.00000 0.00000 0.00000 0.00000 1.92613 A35 1.93077 0.00000 0.00000 0.00000 0.00000 1.93077 A36 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A37 1.89603 -0.00000 0.00000 -0.00000 -0.00000 1.89603 A38 1.88960 -0.00000 0.00000 -0.00000 -0.00000 1.88960 A39 1.98251 0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 0.00000 0.00000 -0.00000 -0.00000 2.14374 A41 2.15665 -0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 0.00000 0.00000 1.92752 A43 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A44 2.24907 0.00000 0.00000 0.00000 0.00000 2.24907 A45 1.98996 0.00000 0.00000 -0.00000 -0.00000 1.98996 A46 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A47 2.20474 0.00000 0.00000 0.00000 0.00000 2.20474 A48 2.11501 0.00000 0.00000 0.00000 0.00000 2.11501 A49 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A50 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A51 2.10848 0.00000 0.00000 0.00000 0.00000 2.10848 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07590 -0.00000 0.00000 -0.00000 -0.00000 2.07590 A54 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A55 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A56 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A59 2.09424 -0.00000 0.00000 -0.00000 -0.00000 2.09424 A60 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A61 2.09354 0.00000 0.00000 0.00000 0.00000 2.09354 A62 2.09980 -0.00000 0.00000 -0.00000 -0.00000 2.09980 A63 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A64 2.08284 0.00000 0.00000 0.00000 0.00000 2.08284 A65 2.09177 -0.00000 0.00000 -0.00000 -0.00000 2.09177 A66 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A67 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A68 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 A69 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A70 2.08679 -0.00000 0.00000 -0.00000 -0.00000 2.08679 A71 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A72 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 A73 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A74 2.13693 -0.00000 0.00000 -0.00000 -0.00000 2.13693 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10088 -0.00000 0.00000 0.00000 0.00000 2.10088 A77 2.11991 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13439 D12 -3.10828 0.00000 0.00000 0.00000 0.00000 -3.10828 D13 0.04395 0.00000 0.00000 0.00000 0.00000 0.04396 D14 -1.56237 -0.00000 0.00000 -0.00001 -0.00001 -1.56238 D15 2.57521 -0.00000 0.00000 -0.00002 -0.00002 2.57519 D16 0.53496 -0.00000 0.00000 -0.00002 -0.00002 0.53494 D17 1.53886 -0.00000 0.00000 -0.00002 -0.00002 1.53884 D18 -0.60675 -0.00000 0.00000 -0.00002 -0.00002 -0.60677 D19 -2.64700 -0.00000 0.00000 -0.00002 -0.00002 -2.64702 D20 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D21 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13498 D24 0.00266 -0.00000 0.00000 -0.00000 -0.00000 0.00266 D25 3.13313 0.00000 0.00000 -0.00000 -0.00000 3.13313 D26 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D27 -3.12469 0.00000 0.00000 0.00000 0.00000 -3.12469 D28 0.01361 0.00000 0.00000 -0.00000 -0.00000 0.01361 D29 3.14137 0.00000 0.00000 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0.00000 0.00000 0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.434527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976215 6.694765 2 9 0 -1.996083 10.814597 2.800342 3 9 0 2.385671 9.362122 -0.037219 4 8 0 1.081141 8.426677 4.478196 5 7 0 1.112118 11.203151 5.091038 6 7 0 2.121023 10.930785 5.943350 7 7 0 2.693683 12.620078 4.554213 8 7 0 -0.489479 7.380937 6.490352 9 7 0 3.765184 4.212916 11.971176 10 6 0 3.042582 11.805238 5.581969 11 6 0 1.470629 12.207264 4.271774 12 6 0 -0.110444 10.433805 5.115695 13 6 0 -0.055380 9.193669 4.183585 14 6 0 -1.352722 8.342379 4.378588 15 6 0 -1.365416 7.118365 3.455844 16 6 0 -1.475690 7.893889 5.808074 17 6 0 -2.183920 7.277331 8.050172 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980342 4.693061 11.260706 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115296 6.360949 10.059320 22 6 0 0.815495 5.787393 10.908881 23 6 0 2.015231 5.282807 10.387686 24 6 0 2.268809 5.360822 9.012042 25 6 0 1.328260 5.933736 8.171155 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184630 9.290383 1.977403 28 6 0 1.298765 9.721225 0.664967 29 6 0 0.334482 10.506832 0.054045 30 6 0 -0.784008 10.869553 0.796804 31 6 0 -0.896215 10.438668 2.108269 32 1 0 3.999157 11.859969 6.084399 33 1 0 0.817763 12.603231 3.506336 34 1 0 0.899802 7.981508 5.328988 35 1 0 -2.211592 8.976516 4.141974 36 1 0 -2.733930 7.069894 8.956927 37 1 0 -1.029193 6.767771 10.479551 38 1 0 0.623809 5.734963 11.975142 39 1 0 3.197301 4.970243 8.609493 40 1 0 1.519209 5.987915 7.105245 41 1 0 1.957971 8.676787 2.422369 42 1 0 0.457836 10.824857 -0.975040 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941232 11.084641 4.838252 45 1 0 -0.252089 10.109416 6.148105 46 1 0 -0.484098 6.498938 3.637844 47 1 0 -2.259495 6.516011 3.635505 48 1 0 -1.365086 7.426624 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915346 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634944 4.241069 4.792267 0.000000 5 N 5.440888 3.880615 5.595565 2.843473 0.000000 6 N 5.929241 5.180981 6.188533 3.081977 1.348521 7 N 7.626377 5.322568 5.638297 4.493404 2.190254 8 N 2.553722 5.260803 7.402754 2.758477 4.374073 9 N 9.342942 12.683792 13.138452 9.005810 10.160631 10 C 7.209984 5.840117 6.162436 4.059586 2.080916 11 C 6.591083 4.015312 5.244002 3.806199 1.344607 12 C 4.083922 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712593 3.806515 5.595228 2.956776 5.049505 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333107 9.520158 4.973996 5.918817 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239153 7.971782 9.161678 20 C 3.979761 7.629692 9.468513 4.746036 6.046886 21 C 4.695407 8.721531 10.825986 6.070226 7.045373 22 C 6.069392 9.946163 11.621585 6.956300 7.953975 23 C 6.759371 10.210736 11.200744 6.758588 7.995034 24 C 6.292599 9.301515 9.895109 5.600516 7.130569 25 C 4.977810 7.982462 8.958200 4.462485 6.107419 26 C 5.260607 2.372589 3.623905 2.357199 3.010978 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588038 4.075698 1.342902 4.032856 4.671300 29 C 7.834920 3.615025 2.350759 4.945468 5.144014 30 C 6.921818 2.342287 3.607605 4.795735 4.706063 31 C 5.601528 1.352775 4.066060 3.684372 3.676241 32 H 7.996723 6.915254 6.805644 4.783534 3.123007 33 H 6.773500 3.408133 5.051723 4.296217 2.134982 34 H 4.098491 4.775625 5.736730 0.977193 3.237388 35 H 2.843255 2.285818 6.224884 3.355214 4.111651 36 H 2.447841 7.243670 10.599966 6.037769 6.842587 37 H 4.419284 8.733953 11.357570 6.574325 7.300266 38 H 6.766167 10.809415 12.671118 7.978638 8.805135 39 H 7.118210 9.740325 9.732058 5.787286 7.454974 40 H 4.921871 7.361137 7.946749 3.611212 5.605483 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112977 43 H 7.363316 2.554622 4.507585 5.765148 5.436253 44 H 4.147561 2.310565 6.148624 3.359228 2.072243 45 H 3.493731 3.840092 6.765682 2.719872 2.043209 46 H 4.204657 4.648916 5.471698 2.621516 5.175837 47 H 3.462397 4.386881 6.570146 3.939623 5.954463 48 H 4.608771 3.468553 4.877588 3.357382 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440198 6.428823 0.000000 9 N 9.174296 11.262319 7.627447 0.000000 10 C 1.320809 1.357195 5.733678 9.949245 0.000000 11 C 2.201494 1.321381 5.661939 11.333815 2.085490 12 C 2.431346 3.599747 3.369474 10.035814 3.469843 13 C 3.294097 4.408514 2.965740 10.002559 4.286390 14 C 4.605999 5.890921 2.475703 10.044542 5.723479 15 C 5.733889 6.924706 3.169298 10.357392 6.776255 16 C 4.709287 6.425940 1.304314 8.888203 5.980348 17 C 6.026521 8.034780 2.305407 7.756078 7.342363 18 C 5.239032 7.363627 1.377528 6.858529 6.544688 19 C 8.241475 10.387340 6.482332 1.162447 9.101374 20 C 5.627282 7.864353 2.461130 5.389824 6.850472 21 C 6.544137 8.796207 3.730673 4.829841 7.723933 22 C 7.267420 9.518140 4.875012 3.508292 8.339687 23 C 7.187696 9.398152 5.085759 2.591224 8.166546 24 C 6.361069 8.529336 4.248287 3.509031 7.341296 25 C 5.528299 7.723589 2.867693 4.831147 6.642087 26 C 4.020024 4.364045 4.422003 11.336531 4.649150 27 C 4.392777 4.472590 5.178353 11.502844 4.771727 28 C 5.477268 5.047314 6.527624 12.816203 5.617910 29 C 6.168904 5.503013 7.202512 13.906872 6.291074 30 C 5.910151 5.410803 6.683837 13.779425 6.198072 31 C 4.904462 4.860922 5.358900 12.560476 5.426622 32 H 2.100158 2.150233 6.354084 9.653304 1.081882 33 H 3.230262 2.148815 6.155127 12.277548 3.145609 34 H 3.250701 5.033351 1.907762 8.156676 4.390492 35 H 5.082881 6.124314 3.320606 10.941213 6.138534 36 H 6.896281 8.924540 3.349373 7.712749 8.196457 37 H 6.916045 9.122442 4.071975 5.633673 8.120452 38 H 8.100662 10.332443 5.833658 3.490685 9.141737 39 H 6.617760 8.672883 4.888205 3.492413 7.477098 40 H 5.113135 7.202274 2.520602 5.645556 6.203409 41 H 4.183826 4.542640 4.921150 10.694479 4.576752 42 H 7.116286 6.228521 8.275873 14.908414 7.115927 43 H 6.706931 6.081073 7.445289 14.692666 6.967132 44 H 3.259190 3.956116 4.080557 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209525 3.748490 46 H 5.634117 6.957469 2.985758 9.629471 6.661375 47 H 6.633650 7.914394 3.468602 10.539659 7.738001 48 H 6.077376 6.932103 4.175960 11.318654 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379089 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882668 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965546 2.519062 1.503228 2.479230 17 C 7.206682 4.782655 4.811811 3.912256 4.669376 18 C 6.668398 4.379654 4.264191 3.667535 4.343078 19 C 10.372447 8.959368 8.919458 8.913839 9.256543 20 C 7.384572 5.359478 5.276394 4.929843 5.474045 21 C 8.377962 6.405279 6.523201 6.142313 6.763311 22 C 9.257167 7.483817 7.588857 7.339881 7.878809 23 C 9.254679 7.671060 7.620574 7.537463 7.927704 24 C 8.365465 6.824773 6.588366 6.593487 6.867888 25 C 7.388004 5.626395 5.333136 5.231901 5.558183 26 C 3.299396 2.514436 1.523585 2.534723 2.994945 27 C 3.722114 3.582389 2.532631 3.619745 3.661445 28 C 4.383946 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352962 4.392765 3.848346 4.420319 4.634645 31 C 3.662054 3.108387 2.562023 3.123648 3.613934 32 H 3.130444 4.456585 5.211672 6.627657 7.626975 33 H 1.081165 2.856223 3.584154 4.860729 5.903607 34 H 4.393241 2.660799 1.921889 2.471306 3.063478 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125365 5.740526 5.871102 4.948549 5.668959 37 H 8.624019 6.561620 6.817073 6.309185 7.040485 38 H 10.097012 8.346871 8.551743 8.271210 8.857158 39 H 8.612298 7.279993 6.928630 7.069269 7.210611 40 H 6.834561 5.136148 4.614357 4.607185 4.787182 41 H 4.015230 3.823540 2.724450 3.859962 3.813351 42 H 5.519588 6.129675 5.434664 6.172694 6.057645 43 H 4.999103 5.073584 4.697649 5.095491 5.347855 44 H 2.719974 1.091225 2.188401 2.810804 4.221650 45 H 3.299900 1.091403 2.176379 2.732215 4.175422 46 H 6.066944 4.219815 2.782661 2.168291 1.092490 47 H 6.834400 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534367 1.468797 4.227378 0.000000 21 C 4.719499 3.025828 2.501382 3.715933 1.402369 22 C 5.975374 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423766 25 C 4.157943 3.762352 2.485222 3.716716 1.401771 26 C 3.860734 6.240693 5.749564 10.282112 6.756336 27 C 4.868422 7.230355 6.545454 10.513785 7.360892 28 C 6.122769 8.523084 7.898119 11.848199 8.740504 29 C 6.573663 8.983879 8.545986 12.899216 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852624 6.606899 11.480715 7.760638 32 H 6.766099 7.943253 7.057131 8.899253 7.152619 33 H 5.721523 7.617201 7.213856 11.286177 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769956 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825993 2.737687 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881584 4.632050 2.674479 3.407269 40 H 3.779525 4.033441 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748411 6.894348 42 H 7.638045 10.050785 9.622582 13.916733 10.609859 43 H 6.514817 8.776124 8.661961 13.615658 9.866205 44 H 3.377440 5.133840 5.001946 9.873144 6.122241 45 H 2.553700 3.920528 3.531731 8.119373 4.475504 46 H 2.763881 4.792070 4.182826 8.565721 5.078432 47 H 2.689415 4.480469 4.393010 9.429885 5.578910 48 H 3.434330 5.703752 5.399355 10.234001 6.521542 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030448 9.070785 9.022837 7.913536 6.703396 27 C 8.694181 9.600964 9.353258 8.130378 7.046295 28 C 10.076948 10.983914 10.711869 9.467194 8.407663 29 C 10.839565 11.846179 11.700406 10.510412 9.369540 30 C 10.323220 11.429823 11.446942 10.351615 9.121678 31 C 8.969773 10.100252 10.178810 9.135862 7.874090 32 H 7.935234 8.383764 8.106373 7.335128 6.827040 33 H 9.098256 10.062471 10.118078 9.212536 8.154956 34 H 5.102223 5.996370 5.841027 4.723035 3.529144 35 H 6.800781 8.069994 8.397526 7.540875 6.166309 36 H 2.928329 4.248924 5.272123 5.286904 4.290650 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245275 9.037408 8.658444 7.383497 6.400735 42 H 11.916881 12.912457 12.737792 11.527233 10.408342 43 H 11.054547 12.213352 12.313455 11.264006 10.001436 44 H 7.089075 8.246179 8.555593 7.777339 6.541457 45 H 5.419162 6.518022 6.812558 6.091486 4.901687 46 H 6.433538 7.420460 7.299726 6.144576 4.914774 47 H 6.773997 7.930224 8.086163 7.123703 5.812327 48 H 7.826131 8.928375 8.927835 7.816202 6.534739 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619010 5.602835 6.421572 7.185124 7.198490 33 H 3.146048 3.667041 4.075622 4.067772 3.593449 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294860 8.306590 9.594206 10.024420 9.210169 37 H 8.335687 9.140630 10.510392 11.159363 10.518570 38 H 10.050192 10.625927 12.011074 12.843948 12.381486 39 H 8.135175 8.166950 9.449431 10.585142 10.568386 40 H 5.882126 6.108437 7.447374 8.458346 8.302507 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050220 45 H 3.459902 4.486616 5.711448 6.135109 5.431129 46 H 3.321360 3.651558 4.732835 5.438465 5.221468 47 H 4.004152 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923982 4.232594 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464857 0.000000 33 H 3.094777 4.161744 0.000000 34 H 4.431292 5.021863 4.968814 0.000000 35 H 2.829146 7.117635 4.768029 3.475603 0.000000 36 H 7.850475 8.748182 8.540567 5.215073 5.204980 37 H 9.141747 8.398342 9.278447 5.632272 6.814801 38 H 11.035873 9.143824 10.905567 7.021004 8.938998 39 H 9.430082 7.381557 9.485088 5.010781 8.078680 40 H 7.114299 6.455485 7.563503 2.741016 5.624197 41 H 3.368866 5.263987 4.229896 3.170420 4.520192 42 H 3.389600 7.965431 4.834759 6.929700 6.060202 43 H 2.135722 7.988080 4.097729 6.552744 4.572317 44 H 2.805729 5.153782 2.678466 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024513 46 H 4.246282 7.404448 6.242958 2.640674 3.062152 47 H 4.424728 8.586367 6.822056 3.872560 2.512546 48 H 3.062968 7.870794 5.724472 3.738026 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305600 0.000000 38 H 4.708085 2.456806 0.000000 39 H 6.301487 4.958979 4.305259 0.000000 40 H 4.763255 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802595 10.084135 7.318121 5.417736 42 H 11.087429 12.242503 13.915523 11.560469 9.477000 43 H 9.722767 11.166680 13.133772 11.533017 9.224027 44 H 6.024570 7.104039 9.055584 8.290692 6.096692 45 H 4.825734 5.525569 7.338760 6.660917 4.586980 46 H 5.803480 6.868651 8.445215 6.372354 4.036986 47 H 5.371164 6.958304 8.858500 7.543645 5.157188 48 H 6.700469 8.105880 9.917541 8.081719 5.697198 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984918 4.528541 0.000000 45 H 4.562663 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393708 6.056787 4.762208 4.403497 47 H 4.891592 6.870747 5.982613 4.904773 4.822385 48 H 3.550469 5.129567 4.542699 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9697048438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000024 -0.000007 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1615 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1482. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000519 0.000000077 2 9 0.000000276 0.000001004 0.000000593 3 9 -0.000000241 0.000000573 0.000000001 4 8 -0.000000142 0.000000042 -0.000000084 5 7 0.000000605 0.000000141 0.000000300 6 7 0.000000689 -0.000000645 0.000000367 7 7 0.000000550 -0.000000322 0.000000486 8 7 -0.000000250 0.000000001 -0.000000080 9 7 -0.000000431 -0.000001953 -0.000001034 10 6 0.000000716 -0.000000669 0.000000492 11 6 0.000000801 0.000000016 0.000000536 12 6 0.000000323 0.000000085 0.000000420 13 6 0.000000091 0.000000307 0.000000128 14 6 -0.000000135 0.000000590 0.000000104 15 6 -0.000000428 0.000000708 -0.000000140 16 6 -0.000000049 0.000000356 -0.000000052 17 6 0.000000005 0.000000064 -0.000000039 18 6 -0.000000126 -0.000000220 -0.000000129 19 6 -0.000000382 -0.000001673 -0.000000899 20 6 -0.000000238 -0.000000536 -0.000000325 21 6 -0.000000091 -0.000000735 -0.000000417 22 6 -0.000000172 -0.000001089 -0.000000548 23 6 -0.000000400 -0.000001229 -0.000000742 24 6 -0.000000440 -0.000001082 -0.000000776 25 6 -0.000000355 -0.000000758 -0.000000508 26 6 0.000000054 0.000000571 0.000000243 27 6 -0.000000110 0.000000473 0.000000076 28 6 -0.000000073 0.000000640 0.000000192 29 6 0.000000004 0.000001011 0.000000354 30 6 0.000000155 0.000001113 0.000000486 31 6 0.000000208 0.000000870 0.000000475 32 1 0.000000802 -0.000000908 0.000000354 33 1 0.000000786 0.000000206 0.000000792 34 1 -0.000000121 -0.000000095 -0.000000154 35 1 -0.000000014 0.000000779 0.000000283 36 1 -0.000000036 0.000000014 -0.000000010 37 1 -0.000000003 -0.000000601 -0.000000222 38 1 -0.000000101 -0.000001252 -0.000000536 39 1 -0.000000545 -0.000001221 -0.000000863 40 1 -0.000000444 -0.000000569 -0.000000567 41 1 -0.000000195 0.000000210 -0.000000106 42 1 0.000000016 0.000001158 0.000000411 43 1 0.000000256 0.000001353 0.000000691 44 1 0.000000515 0.000000388 0.000000544 45 1 0.000000391 0.000000013 0.000000374 46 1 -0.000000595 0.000000514 -0.000000318 47 1 -0.000000584 0.000000901 -0.000000171 48 1 -0.000000470 0.000000937 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000041 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.68D-11 DEPred=-1.43D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.26716349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64940 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.514648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976218 6.694763 2 9 0 -1.996082 10.814590 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081147 8.426676 4.478197 5 7 0 1.112109 11.203157 5.091036 6 7 0 2.121028 10.930789 5.943331 7 7 0 2.693650 12.620113 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765172 4.212895 11.971177 10 6 0 3.042571 11.805260 5.581953 11 6 0 1.470597 12.207288 4.271784 12 6 0 -0.110445 10.433799 5.115698 13 6 0 -0.055376 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032007 7.769080 19 6 0 2.980333 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115275 6.360993 10.059326 22 6 0 0.815513 5.787432 10.908888 23 6 0 2.015225 5.282796 10.387687 24 6 0 2.268783 5.360765 9.012036 25 6 0 1.328238 5.933684 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334490 10.506838 0.054049 30 6 0 -0.784004 10.869554 0.796807 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859994 6.084373 33 1 0 0.817717 12.603259 3.506362 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029152 6.767855 10.479560 38 1 0 0.623844 5.735038 11.975153 39 1 0 3.197257 4.970148 8.609483 40 1 0 1.519171 5.987829 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824866 -0.975035 43 1 0 -1.571149 11.482240 0.371399 44 1 0 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6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161696 20 C 3.979761 7.629690 9.468516 4.746037 6.046893 21 C 4.695408 8.721514 10.825975 6.070212 7.045348 22 C 6.069393 9.946150 11.621577 6.956289 7.953958 23 C 6.759370 10.210737 11.200749 6.758592 7.995048 24 C 6.292596 9.301529 9.895127 5.600535 7.130615 25 C 4.977808 7.982476 8.958218 4.462506 6.107466 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621794 2.346560 2.647766 3.654946 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996726 6.915242 6.805614 4.783538 3.123007 33 H 6.773476 3.408118 5.051764 4.296243 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733923 11.357548 6.574299 7.300211 38 H 6.766169 10.809395 12.671103 7.978621 8.805100 39 H 7.118207 9.740349 9.732089 5.787317 7.455046 40 H 4.921866 7.361163 7.946781 3.611255 5.605563 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436243 44 H 4.147540 2.310566 6.148628 3.359227 2.072242 45 H 3.493723 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440211 6.428838 0.000000 9 N 9.174325 11.262362 7.627447 0.000000 10 C 1.320809 1.357195 5.733695 9.949288 0.000000 11 C 2.201495 1.321381 5.661949 11.333845 2.085491 12 C 2.431347 3.599747 3.369473 10.035818 3.469843 13 C 3.294092 4.408521 2.965741 10.002562 4.286390 14 C 4.606000 5.890925 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169295 10.357386 6.776256 16 C 4.709294 6.425945 1.304314 8.888202 5.980355 17 C 6.026528 8.034776 2.305407 7.756076 7.342367 18 C 5.239044 7.363635 1.377528 6.858528 6.544701 19 C 8.241502 10.387380 6.482331 1.162447 9.101414 20 C 5.627299 7.864370 2.461130 5.389823 6.850494 21 C 6.544120 8.796186 3.730669 4.829841 7.723918 22 C 7.267410 9.518130 4.875009 3.508292 8.339681 23 C 7.187720 9.398185 5.085758 2.591224 8.166582 24 C 6.361128 8.529409 4.248290 3.509031 7.341371 25 C 5.528358 7.723658 2.867698 4.831146 6.642159 26 C 4.020009 4.364045 4.422004 11.336535 4.649139 27 C 4.392755 4.472597 5.178354 11.502850 4.771714 28 C 5.477244 5.047315 6.527626 12.816208 5.617891 29 C 6.168882 5.503005 7.202513 13.906878 6.291052 30 C 5.910133 5.410790 6.683837 13.779429 6.198052 31 C 4.904448 4.860911 5.358900 12.560479 5.426607 32 H 2.100159 2.150233 6.354104 9.653359 1.081882 33 H 3.230263 2.148814 6.155134 12.277573 3.145609 34 H 3.250705 5.033372 1.907764 8.156679 4.390506 35 H 5.082883 6.124311 3.320606 10.941213 6.138535 36 H 6.896287 8.924533 3.349372 7.712744 8.196461 37 H 6.915998 9.122384 4.071967 5.633674 8.120402 38 H 8.100634 10.332409 5.833653 3.490685 9.141709 39 H 6.617846 8.672992 4.888210 3.492413 7.477207 40 H 5.113228 7.202381 2.520610 5.645557 6.203518 41 H 4.183805 4.542656 4.921153 10.694485 4.576744 42 H 7.116262 6.228511 8.275874 14.908420 7.115904 43 H 6.706914 6.081054 7.445289 14.692670 6.967111 44 H 3.259193 3.956111 4.080550 10.965837 4.116205 45 H 2.519576 4.185867 2.760087 9.209525 3.748493 46 H 5.634114 6.957485 2.985754 9.629463 6.661380 47 H 6.633650 7.914400 3.468600 10.539653 7.738004 48 H 6.077367 6.932107 4.175957 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882677 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811808 3.912256 4.669381 18 C 6.668400 4.379647 4.264189 3.667535 4.343078 19 C 10.372474 8.959371 8.919461 8.913838 9.256538 20 C 7.384581 5.359475 5.276393 4.929843 5.474043 21 C 8.377935 6.405251 6.523186 6.142308 6.763315 22 C 9.257151 7.483795 7.588845 7.339877 7.878811 23 C 9.254700 7.671061 7.620575 7.537463 7.927699 24 C 8.365523 6.824797 6.588382 6.593490 6.867877 25 C 7.388059 5.626422 5.333154 5.231905 5.558172 26 C 3.299403 2.514435 1.523585 2.534723 2.994948 27 C 3.722129 3.582388 2.532631 3.619746 3.661448 28 C 4.383958 4.722564 3.806927 4.766821 4.654220 29 C 4.687384 5.081692 4.350804 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393260 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153952 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623959 6.561569 6.817044 6.309175 7.040493 38 H 10.096975 8.346835 8.551723 8.271205 8.857163 39 H 8.612386 7.280036 6.928658 7.069275 7.210596 40 H 6.834652 5.136200 4.614392 4.607192 4.787162 41 H 4.015252 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999092 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299897 1.091403 2.176379 2.732219 4.175423 46 H 6.066960 4.219815 2.782663 2.168291 1.092490 47 H 6.834406 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827070 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230355 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848205 8.740506 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766109 7.943264 7.057150 8.899304 7.152647 33 H 5.721520 7.617183 7.213852 11.286199 8.078245 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406755 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779529 4.033433 2.685732 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866204 44 H 3.377430 5.133820 5.001933 9.873143 6.122231 45 H 2.553699 3.920517 3.531723 8.119372 4.475498 46 H 2.763881 4.792074 4.182825 8.565713 5.078429 47 H 2.689416 4.480478 4.393013 9.429880 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521540 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030433 9.070774 9.022839 7.913552 6.703413 27 C 8.694168 9.600955 9.353262 8.130396 7.046314 28 C 10.076937 10.983905 10.711873 9.467212 8.407681 29 C 10.839552 11.846169 11.700409 10.510428 9.369557 30 C 10.323206 11.429812 11.446944 10.351631 9.121694 31 C 8.969758 10.100240 10.178811 9.135877 7.874105 32 H 7.935224 8.383765 8.106418 7.335214 6.827120 33 H 9.098226 10.062450 10.118095 9.212588 8.155005 34 H 5.102211 5.996361 5.841029 4.723052 3.529164 35 H 6.800776 8.069989 8.397526 7.540880 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037400 8.658449 7.383517 6.400755 42 H 11.916869 12.912447 12.737795 11.527250 10.408359 43 H 11.054532 12.213340 12.313457 11.264020 10.001451 44 H 7.089041 8.246152 8.555590 7.777358 6.541477 45 H 5.419129 6.517996 6.812555 6.091508 4.901712 46 H 6.433542 7.420461 7.299719 6.144561 4.914759 47 H 6.774009 7.930233 8.086158 7.123686 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602815 6.421545 7.185095 7.198466 33 H 3.146068 3.667076 4.075657 4.067795 3.593457 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335659 9.140605 10.510368 11.159337 10.518543 38 H 10.050173 10.625910 12.011057 12.843930 12.381466 39 H 8.135203 8.166980 9.449461 10.585170 10.568412 40 H 5.882160 6.108472 7.447407 8.458376 8.302536 41 H 2.146996 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732843 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464839 0.000000 33 H 3.094782 4.161744 0.000000 34 H 4.431292 5.021875 4.968836 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748193 8.540543 5.215073 5.204980 37 H 9.141719 8.398297 9.278382 5.632249 6.814790 38 H 11.035853 9.143800 10.905525 7.020989 8.938991 39 H 9.430108 7.381680 9.485170 5.010808 8.078687 40 H 7.114328 6.455601 7.563586 2.741058 5.624205 41 H 3.368866 5.263971 4.229936 3.170420 4.520192 42 H 3.389600 7.965400 4.834781 6.929700 6.060201 43 H 2.135722 7.988055 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678454 3.641382 2.557889 45 H 4.104095 4.598002 3.787161 2.554562 3.024520 46 H 4.246287 7.404452 6.242980 2.640670 3.062152 47 H 4.424730 8.586370 6.822063 3.872559 2.512544 48 H 3.062972 7.870788 5.724487 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305620 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763241 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802572 10.084120 7.318154 5.417774 42 H 11.087428 12.242477 13.915505 11.560497 9.477029 43 H 9.722762 11.166652 13.133752 11.533043 9.224053 44 H 6.024550 7.103981 9.055544 8.290729 6.096734 45 H 4.825723 5.525513 7.338720 6.660955 4.587030 46 H 5.803485 6.868659 8.445220 6.372334 4.036959 47 H 5.371174 6.958327 8.858515 7.543619 5.157154 48 H 6.700474 8.105885 9.917544 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082349 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904768 4.822387 48 H 3.550469 5.129571 4.542704 4.412415 4.735868 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693660153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000024 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3048 2475. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000000457 0.000000221 2 9 0.000000327 0.000000989 0.000000599 3 9 -0.000000227 0.000000559 0.000000002 4 8 -0.000000042 0.000000001 -0.000000059 5 7 0.000000461 -0.000000325 0.000000543 6 7 0.000000455 -0.000000327 0.000000288 7 7 0.000001075 -0.000000386 0.000000666 8 7 -0.000000036 -0.000000045 -0.000000203 9 7 -0.000000456 -0.000001948 -0.000001064 10 6 0.000000735 -0.000000530 0.000000280 11 6 0.000000676 -0.000000059 0.000000650 12 6 0.000000456 0.000000221 0.000000337 13 6 0.000000015 0.000000338 0.000000180 14 6 -0.000000106 0.000000520 0.000000084 15 6 -0.000000492 0.000000779 -0.000000119 16 6 -0.000000303 0.000000347 0.000000063 17 6 -0.000000143 0.000000082 -0.000000049 18 6 -0.000000189 -0.000000118 -0.000000194 19 6 -0.000000415 -0.000001606 -0.000000916 20 6 -0.000000184 -0.000000552 -0.000000434 21 6 -0.000000148 -0.000000761 -0.000000314 22 6 -0.000000215 -0.000001115 -0.000000523 23 6 -0.000000261 -0.000001324 -0.000000710 24 6 -0.000000398 -0.000001074 -0.000000688 25 6 -0.000000382 -0.000000668 -0.000000589 26 6 0.000000033 0.000000541 0.000000204 27 6 -0.000000080 0.000000438 0.000000079 28 6 -0.000000130 0.000000712 0.000000088 29 6 0.000000051 0.000000973 0.000000381 30 6 0.000000158 0.000001092 0.000000556 31 6 0.000000101 0.000000913 0.000000409 32 1 0.000000740 -0.000000924 0.000000323 33 1 0.000000701 0.000000300 0.000000652 34 1 -0.000000135 -0.000000109 -0.000000130 35 1 0.000000019 0.000000815 0.000000271 36 1 -0.000000076 0.000000036 -0.000000066 37 1 -0.000000001 -0.000000653 -0.000000217 38 1 -0.000000127 -0.000001270 -0.000000535 39 1 -0.000000529 -0.000001191 -0.000000880 40 1 -0.000000408 -0.000000559 -0.000000546 41 1 -0.000000201 0.000000201 -0.000000077 42 1 0.000000013 0.000001160 0.000000417 43 1 0.000000266 0.000001352 0.000000684 44 1 0.000000508 0.000000397 0.000000606 45 1 0.000000405 -0.000000015 0.000000303 46 1 -0.000000559 0.000000513 -0.000000304 47 1 -0.000000563 0.000000901 -0.000000179 48 1 -0.000000468 0.000000926 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000570 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 0.000000038 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 1.77D-11 DEPred=-1.51D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.60387269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64940 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 -0.00000 0.00000 -0.00000 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0.01488 D103 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D104 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D105 -0.01192 0.00000 0.00000 -0.00000 -0.00000 -0.01192 D106 3.12674 0.00000 0.00000 -0.00000 -0.00000 3.12673 D107 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D108 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D109 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D110 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D111 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D112 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D116 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D119 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13831 -0.00000 0.00000 0.00000 0.00000 3.13831 D122 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.164463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964425 7.976216 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385673 9.362124 -0.037218 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112117 11.203151 5.091038 6 7 0 2.121023 10.930786 5.943349 7 7 0 2.693679 12.620082 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765183 4.212914 11.971176 10 6 0 3.042580 11.805241 5.581968 11 6 0 1.470626 12.207267 4.271775 12 6 0 -0.110444 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365414 7.118364 3.455843 16 6 0 -1.475690 7.893888 5.808073 17 6 0 -2.183919 7.277332 8.050172 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693059 11.260706 20 6 0 0.123024 6.437692 8.679482 21 6 0 -0.115293 6.360956 10.059321 22 6 0 0.815498 5.787399 10.908882 23 6 0 2.015231 5.282806 10.387686 24 6 0 2.268806 5.360814 9.012041 25 6 0 1.328257 5.933729 8.171154 26 6 0 0.068226 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977403 28 6 0 1.298766 9.721227 0.664968 29 6 0 0.334483 10.506833 0.054045 30 6 0 -0.784008 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999156 11.859972 6.084398 33 1 0 0.817759 12.603234 3.506339 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976514 4.141973 36 1 0 -2.733929 7.069895 8.956927 37 1 0 -1.029187 6.767782 10.479552 38 1 0 0.623814 5.734974 11.975143 39 1 0 3.197295 4.970231 8.609491 40 1 0 1.519204 5.987903 7.105243 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457838 10.824858 -0.975039 43 1 0 -1.571152 11.482241 0.371397 44 1 0 -0.941234 11.084640 4.838253 45 1 0 -0.252089 10.109415 6.148105 46 1 0 -0.484096 6.498937 3.637844 47 1 0 -2.259493 6.516010 3.635504 48 1 0 -1.365084 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915345 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440886 3.880615 5.595564 2.843474 0.000000 6 N 5.929240 5.180980 6.188531 3.081977 1.348521 7 N 7.626375 5.322567 5.638298 4.493406 2.190255 8 N 2.553722 5.260803 7.402754 2.758477 4.374073 9 N 9.342942 12.683792 13.138452 9.005810 10.160633 10 C 7.209983 5.840115 6.162435 4.059587 2.080916 11 C 6.591080 4.015310 5.244004 3.806201 1.344607 12 C 4.083920 3.010232 5.825085 2.419678 1.444700 13 C 4.031223 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712594 3.806515 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973996 5.918816 18 C 2.540691 6.346391 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239154 7.971782 9.161679 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695407 8.721528 10.825984 6.070223 7.045369 22 C 6.069392 9.946161 11.621584 6.956298 7.953972 23 C 6.759371 10.210736 11.200745 6.758588 7.995035 24 C 6.292598 9.301517 9.895111 5.600518 7.130574 25 C 4.977810 7.982463 8.958202 4.462487 6.107425 26 C 5.260607 2.372589 3.623905 2.357199 3.010977 27 C 6.418349 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706062 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996722 6.915253 6.805641 4.783534 3.123007 33 H 6.773497 3.408132 5.051727 4.296219 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237389 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842585 37 H 4.419284 8.733949 11.357567 6.574321 7.300258 38 H 6.766167 10.809412 12.671116 7.978636 8.805129 39 H 7.118210 9.740328 9.732062 5.787290 7.454983 40 H 4.921870 7.361140 7.946753 3.611218 5.605493 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868627 4.502815 2.595313 5.989788 6.112977 43 H 7.363315 2.554622 4.507585 5.765148 5.436252 44 H 4.147558 2.310565 6.148625 3.359228 2.072243 45 H 3.493729 3.840093 6.765681 2.719872 2.043209 46 H 4.204658 4.648917 5.471698 2.621515 5.175838 47 H 3.462399 4.386881 6.570146 3.939622 5.954463 48 H 4.608772 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440199 6.428824 0.000000 9 N 9.174299 11.262323 7.627447 0.000000 10 C 1.320809 1.357195 5.733679 9.949249 0.000000 11 C 2.201494 1.321381 5.661940 11.333818 2.085490 12 C 2.431347 3.599747 3.369474 10.035814 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.605999 5.890921 2.475703 10.044542 5.723480 15 C 5.733889 6.924706 3.169297 10.357391 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980348 17 C 6.026521 8.034779 2.305407 7.756078 7.342362 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241478 10.387344 6.482331 1.162447 9.101377 20 C 5.627284 7.864354 2.461130 5.389824 6.850473 21 C 6.544133 8.796203 3.730672 4.829841 7.723930 22 C 7.267417 9.518137 4.875012 3.508292 8.339684 23 C 7.187698 9.398154 5.085758 2.591224 8.166549 24 C 6.361076 8.529344 4.248287 3.509031 7.341305 25 C 5.528306 7.723597 2.867694 4.831147 6.642096 26 C 4.020023 4.364045 4.422003 11.336531 4.649149 27 C 4.392775 4.472591 5.178353 11.502845 4.771726 28 C 5.477266 5.047314 6.527624 12.816203 5.617908 29 C 6.168902 5.503012 7.202512 13.906873 6.291072 30 C 5.910150 5.410802 6.683837 13.779425 6.198070 31 C 4.904461 4.860921 5.358900 12.560476 5.426620 32 H 2.100158 2.150233 6.354086 9.653309 1.081882 33 H 3.230262 2.148815 6.155128 12.277550 3.145609 34 H 3.250702 5.033353 1.907762 8.156676 4.390493 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896281 8.924539 3.349373 7.712748 8.196457 37 H 6.916037 9.122433 4.071974 5.633673 8.120444 38 H 8.100656 10.332437 5.833657 3.490685 9.141731 39 H 6.617771 8.672896 4.888206 3.492413 7.477111 40 H 5.113147 7.202287 2.520603 5.645557 6.203423 41 H 4.183824 4.542642 4.921151 10.694479 4.576752 42 H 7.116284 6.228520 8.275873 14.908414 7.115925 43 H 6.706929 6.081071 7.445289 14.692666 6.967130 44 H 3.259191 3.956116 4.080556 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209524 3.748490 46 H 5.634117 6.957471 2.985758 9.629470 6.661375 47 H 6.633650 7.914395 3.468602 10.539658 7.738002 48 H 6.077375 6.932103 4.175959 11.318653 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882669 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206680 4.782653 4.811811 3.912256 4.669377 18 C 6.668398 4.379652 4.264191 3.667535 4.343078 19 C 10.372450 8.959368 8.919458 8.913839 9.256542 20 C 7.384572 5.359477 5.276393 4.929843 5.474045 21 C 8.377957 6.405275 6.523199 6.142312 6.763311 22 C 9.257164 7.483813 7.588855 7.339880 7.878809 23 C 9.254680 7.671060 7.620574 7.537463 7.927703 24 C 8.365472 6.824776 6.588368 6.593487 6.867886 25 C 7.388010 5.626399 5.333138 5.231902 5.558181 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722115 3.582389 2.532631 3.619745 3.661446 28 C 4.383947 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584155 4.860729 5.903608 34 H 4.393243 2.660799 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125362 5.740524 5.871102 4.948550 5.668960 37 H 8.624010 6.561613 6.817069 6.309184 7.040486 38 H 10.097006 8.346865 8.551740 8.271210 8.857159 39 H 8.612308 7.279999 6.928634 7.069270 7.210608 40 H 6.834573 5.136155 4.614361 4.607186 4.787179 41 H 4.015232 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057645 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782661 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862713 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735162 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942165 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860734 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513785 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214326 7.959012 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766100 7.943253 7.057132 8.899258 7.152621 33 H 5.721523 7.617199 7.213855 11.286179 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825992 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183243 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748411 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661961 13.615658 9.866204 44 H 3.377439 5.133837 5.001945 9.873143 6.122239 45 H 2.553699 3.920526 3.531729 8.119372 4.475503 46 H 2.763881 4.792071 4.182826 8.565720 5.078431 47 H 2.689415 4.480471 4.393011 9.429885 5.578910 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030445 9.070783 9.022837 7.913538 6.703398 27 C 8.694179 9.600962 9.353258 8.130380 7.046297 28 C 10.076946 10.983912 10.711869 9.467196 8.407665 29 C 10.839563 11.846177 11.700406 10.510413 9.369542 30 C 10.323218 11.429822 11.446942 10.351617 9.121680 31 C 8.969771 10.100250 10.178810 9.135864 7.874092 32 H 7.935230 8.383762 8.106377 7.335138 6.827049 33 H 9.098252 10.062467 10.118079 9.212542 8.154961 34 H 5.102221 5.996369 5.841027 4.723037 3.529147 35 H 6.800781 8.069993 8.397526 7.540876 6.166309 36 H 2.928330 4.248924 5.272123 5.286903 4.290649 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393764 2.142667 1.084233 41 H 8.245273 9.037406 8.658444 7.383499 6.400737 42 H 11.916879 12.912455 12.737792 11.527235 10.408344 43 H 11.054544 12.213350 12.313455 11.264007 10.001438 44 H 7.089070 8.246175 8.555593 7.777341 6.541460 45 H 5.419157 6.518018 6.812557 6.091489 4.901690 46 H 6.433539 7.420460 7.299725 6.144574 4.914772 47 H 6.773998 7.930225 8.086162 7.123701 5.812325 48 H 7.826132 8.928375 8.927834 7.816200 6.534737 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602833 6.421570 7.185121 7.198488 33 H 3.146050 3.667044 4.075625 4.067774 3.593450 34 H 3.193408 3.609350 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594206 10.024420 9.210168 37 H 8.335683 9.140626 10.510389 11.159359 10.518567 38 H 10.050189 10.625924 12.011071 12.843945 12.381483 39 H 8.135179 8.166953 9.449435 10.585145 10.568389 40 H 5.882131 6.108442 7.447378 8.458350 8.302511 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438465 5.221468 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845215 31 32 33 34 35 31 C 0.000000 32 H 6.464856 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021864 4.968816 0.000000 35 H 2.829145 7.117635 4.768028 3.475604 0.000000 36 H 7.850474 8.748182 8.540564 5.215073 5.204980 37 H 9.141743 8.398334 9.278438 5.632268 6.814799 38 H 11.035870 9.143818 10.905560 7.021001 8.938997 39 H 9.430085 7.381572 9.485098 5.010784 8.078681 40 H 7.114303 6.455500 7.563513 2.741021 5.624198 41 H 3.368866 5.263986 4.229900 3.170420 4.520192 42 H 3.389600 7.965429 4.834761 6.929700 6.060202 43 H 2.135722 7.988078 4.097729 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242960 2.640674 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870794 5.724473 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305603 0.000000 38 H 4.708087 2.456806 0.000000 39 H 6.301486 4.958979 4.305259 0.000000 40 H 4.763253 4.299823 4.957986 2.472733 0.000000 41 H 8.203443 8.802591 10.084132 7.318125 5.417741 42 H 11.087429 12.242499 13.915520 11.560472 9.477004 43 H 9.722766 11.166676 13.133769 11.533020 9.224030 44 H 6.024567 7.104031 9.055578 8.290697 6.096698 45 H 4.825732 5.525561 7.338754 6.660922 4.586987 46 H 5.803481 6.868652 8.445216 6.372351 4.036982 47 H 5.371166 6.958307 8.858502 7.543641 5.157183 48 H 6.700470 8.105881 9.917542 8.081717 5.697196 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528541 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490573 6.393709 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904773 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696934416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000021 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3104 758. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000522 0.000000085 2 9 0.000000278 0.000001003 0.000000594 3 9 -0.000000240 0.000000571 0.000000000 4 8 -0.000000140 0.000000044 -0.000000085 5 7 0.000000642 0.000000124 0.000000323 6 7 0.000000668 -0.000000627 0.000000356 7 7 0.000000568 -0.000000319 0.000000482 8 7 -0.000000246 0.000000002 -0.000000079 9 7 -0.000000435 -0.000001950 -0.000001038 10 6 0.000000712 -0.000000693 0.000000510 11 6 0.000000755 0.000000009 0.000000524 12 6 0.000000337 0.000000102 0.000000419 13 6 0.000000095 0.000000308 0.000000136 14 6 -0.000000138 0.000000585 0.000000101 15 6 -0.000000430 0.000000709 -0.000000142 16 6 -0.000000026 0.000000345 -0.000000019 17 6 -0.000000007 0.000000068 -0.000000040 18 6 -0.000000120 -0.000000209 -0.000000171 19 6 -0.000000380 -0.000001674 -0.000000896 20 6 -0.000000234 -0.000000538 -0.000000324 21 6 -0.000000099 -0.000000737 -0.000000406 22 6 -0.000000168 -0.000001096 -0.000000548 23 6 -0.000000397 -0.000001231 -0.000000743 24 6 -0.000000438 -0.000001079 -0.000000769 25 6 -0.000000345 -0.000000757 -0.000000517 26 6 0.000000049 0.000000571 0.000000240 27 6 -0.000000108 0.000000471 0.000000075 28 6 -0.000000074 0.000000643 0.000000189 29 6 0.000000001 0.000001011 0.000000356 30 6 0.000000157 0.000001111 0.000000489 31 6 0.000000207 0.000000872 0.000000470 32 1 0.000000810 -0.000000907 0.000000356 33 1 0.000000782 0.000000213 0.000000780 34 1 -0.000000128 -0.000000093 -0.000000153 35 1 -0.000000015 0.000000781 0.000000281 36 1 -0.000000038 0.000000014 -0.000000011 37 1 -0.000000005 -0.000000604 -0.000000223 38 1 -0.000000104 -0.000001254 -0.000000536 39 1 -0.000000545 -0.000001217 -0.000000863 40 1 -0.000000445 -0.000000567 -0.000000564 41 1 -0.000000194 0.000000209 -0.000000106 42 1 0.000000017 0.000001158 0.000000411 43 1 0.000000257 0.000001352 0.000000692 44 1 0.000000513 0.000000387 0.000000545 45 1 0.000000394 0.000000015 0.000000365 46 1 -0.000000595 0.000000515 -0.000000317 47 1 -0.000000584 0.000000901 -0.000000171 48 1 -0.000000471 0.000000936 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000570 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 0.000000036 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -1.18D-11 DEPred=-1.16D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.37504479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 -0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 0.00000 0.00000 1.91720 A22 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92663 A23 1.87213 -0.00000 0.00000 0.00000 0.00000 1.87213 A24 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A25 1.91389 0.00000 0.00000 -0.00000 -0.00000 1.91389 A26 1.92608 0.00000 0.00000 0.00000 0.00000 1.92608 A27 1.94599 0.00000 0.00000 0.00000 0.00000 1.94599 A28 1.92712 -0.00000 0.00000 -0.00000 -0.00000 1.92712 A29 1.88484 -0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.91083 0.00000 0.00000 0.00000 0.00000 1.91083 A31 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A32 1.89076 -0.00000 0.00000 -0.00000 -0.00000 1.89076 A33 1.92386 0.00000 0.00000 0.00000 0.00000 1.92386 A34 1.92613 -0.00000 0.00000 -0.00000 -0.00000 1.92613 A35 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A36 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A37 1.89603 -0.00000 0.00000 0.00000 0.00000 1.89603 A38 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A39 1.98251 -0.00000 0.00000 0.00000 0.00000 1.98251 A40 2.14374 -0.00000 0.00000 0.00000 0.00000 2.14374 A41 2.15665 0.00000 0.00000 -0.00000 -0.00000 2.15665 A42 1.92752 0.00000 0.00000 -0.00000 -0.00000 1.92752 A43 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A44 2.24907 -0.00000 0.00000 -0.00000 -0.00000 2.24907 A45 1.98996 -0.00000 0.00000 0.00000 0.00000 1.98996 A46 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A47 2.20474 -0.00000 0.00000 -0.00000 -0.00000 2.20474 A48 2.11501 -0.00000 0.00000 -0.00000 -0.00000 2.11501 A49 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A50 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A51 2.10848 -0.00000 0.00000 -0.00000 -0.00000 2.10848 A52 2.09866 -0.00000 0.00000 -0.00000 -0.00000 2.09866 A53 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A54 2.09007 -0.00000 0.00000 -0.00000 -0.00000 2.09007 A55 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A56 2.09358 -0.00000 0.00000 -0.00000 -0.00000 2.09358 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A59 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A60 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A61 2.09354 -0.00000 0.00000 -0.00000 -0.00000 2.09354 A62 2.09980 0.00000 0.00000 0.00000 0.00000 2.09980 A63 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A64 2.08284 -0.00000 0.00000 -0.00000 -0.00000 2.08284 A65 2.09177 0.00000 0.00000 0.00000 0.00000 2.09177 A66 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A67 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A68 2.04264 -0.00000 0.00000 -0.00000 -0.00000 2.04264 A69 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A70 2.08679 0.00000 0.00000 0.00000 0.00000 2.08679 A71 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A72 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 A73 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A74 2.13693 0.00000 0.00000 0.00000 0.00000 2.13693 A75 2.06239 -0.00000 0.00000 -0.00000 -0.00000 2.06239 A76 2.10088 0.00000 0.00000 -0.00000 -0.00000 2.10088 A77 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A78 2.08257 -0.00000 0.00000 -0.00000 -0.00000 2.08257 A79 2.11952 0.00000 0.00000 0.00000 0.00000 2.11952 A80 2.08109 0.00000 0.00000 -0.00000 -0.00000 2.08109 A81 2.08277 0.00000 0.00000 0.00000 0.00000 2.08277 A82 2.05313 -0.00000 0.00000 -0.00000 -0.00000 2.05313 A83 2.14727 0.00000 0.00000 0.00000 0.00000 2.14727 A84 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D2 3.11757 0.00000 0.00000 0.00000 0.00000 3.11757 D3 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D4 -3.11292 -0.00000 0.00000 0.00000 0.00000 -3.11292 D5 1.27735 -0.00000 0.00000 -0.00000 -0.00000 1.27735 D6 -0.82756 0.00000 0.00000 0.00000 0.00000 -0.82756 D7 -2.92672 -0.00000 0.00000 -0.00000 -0.00000 -2.92672 D8 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D9 3.11095 0.00000 0.00000 0.00000 0.00000 3.11096 D10 -0.00344 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 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 0.000025 0.000004 NO Predicted change in Energy=-1.073276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964420 7.976219 6.694764 2 9 0 -1.996083 10.814590 2.800342 3 9 0 2.385683 9.362136 -0.037213 4 8 0 1.081146 8.426676 4.478197 5 7 0 1.112109 11.203157 5.091036 6 7 0 2.121027 10.930789 5.943332 7 7 0 2.693651 12.620112 4.554215 8 7 0 -0.489477 7.380929 6.490349 9 7 0 3.765172 4.212896 11.971177 10 6 0 3.042571 11.805260 5.581955 11 6 0 1.470599 12.207287 4.271784 12 6 0 -0.110446 10.433800 5.115698 13 6 0 -0.055377 9.193665 4.183585 14 6 0 -1.352716 8.342372 4.378585 15 6 0 -1.365403 7.118357 3.455842 16 6 0 -1.475686 7.893883 5.808071 17 6 0 -2.183915 7.277337 8.050173 18 6 0 -0.864557 7.032008 7.769080 19 6 0 2.980333 4.693044 11.260707 20 6 0 0.123025 6.437689 8.679482 21 6 0 -0.115276 6.360992 10.059326 22 6 0 0.815513 5.787431 10.908888 23 6 0 2.015226 5.282796 10.387687 24 6 0 2.268784 5.360766 9.012036 25 6 0 1.328238 5.933685 8.171149 26 6 0 0.068231 9.646935 2.734248 27 6 0 1.184638 9.290389 1.977406 28 6 0 1.298774 9.721234 0.664972 29 6 0 0.334489 10.506838 0.054048 30 6 0 -0.784004 10.869554 0.796806 31 6 0 -0.896211 10.438666 2.108270 32 1 0 3.999152 11.859994 6.084375 33 1 0 0.817719 12.603258 3.506360 34 1 0 0.899808 7.981504 5.328987 35 1 0 -2.211588 8.976504 4.141968 36 1 0 -2.733924 7.069902 8.956929 37 1 0 -1.029153 6.767853 10.479560 38 1 0 0.623843 5.735036 11.975153 39 1 0 3.197258 4.970150 8.609483 40 1 0 1.519172 5.987831 7.105234 41 1 0 1.957980 8.676795 2.422373 42 1 0 0.457845 10.824865 -0.975036 43 1 0 -1.571149 11.482239 0.371398 44 1 0 -0.941240 11.084630 4.838258 45 1 0 -0.252085 10.109408 6.148107 46 1 0 -0.484084 6.498932 3.637846 47 1 0 -2.259482 6.516001 3.635500 48 1 0 -1.365070 7.426616 2.407475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915338 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634942 4.241069 4.792267 0.000000 5 N 5.440878 3.880608 5.595560 2.843479 0.000000 6 N 5.929242 5.180973 6.188508 3.081973 1.348521 7 N 7.626366 5.322554 5.638303 4.493423 2.190254 8 N 2.553723 5.260803 7.402756 2.758478 4.374080 9 N 9.342941 12.683794 13.138458 9.005814 10.160651 10 C 7.209982 5.840105 6.162418 4.059593 2.080916 11 C 6.591067 4.015299 5.244017 3.806218 1.344607 12 C 4.083910 3.010233 5.825084 2.419678 1.444700 13 C 4.031219 2.882204 4.878759 1.402410 2.494904 14 C 2.845407 3.002771 5.874931 2.437359 3.842791 15 C 3.712600 3.806518 5.595232 2.956774 5.049507 16 C 1.734743 4.224663 7.157742 2.930840 4.261703 17 C 1.713114 6.333101 9.520159 4.973995 5.918811 18 C 2.540691 6.346388 8.771075 4.069493 5.336442 19 C 8.183347 11.567879 12.239159 7.971786 9.161695 20 C 3.979761 7.629690 9.468515 4.746037 6.046893 21 C 4.695408 8.721515 10.825976 6.070212 7.045348 22 C 6.069393 9.946151 11.621577 6.956289 7.953958 23 C 6.759370 10.210737 11.200749 6.758591 7.995048 24 C 6.292596 9.301528 9.895126 5.600534 7.130614 25 C 4.977808 7.982475 8.958218 4.462505 6.107465 26 C 5.260604 2.372589 3.623905 2.357199 3.010973 27 C 6.418348 3.621794 2.346560 2.647766 3.654947 28 C 7.588036 4.075698 1.342902 4.032856 4.671294 29 C 7.834918 3.615025 2.350759 4.945468 5.144006 30 C 6.921813 2.342287 3.607605 4.795734 4.706054 31 C 5.601523 1.352775 4.066060 3.684372 3.676233 32 H 7.996725 6.915242 6.805616 4.783538 3.123007 33 H 6.773477 3.408119 5.051761 4.296242 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237397 35 H 2.843254 2.285818 6.224883 3.355214 4.111651 36 H 2.447842 7.243664 10.599967 6.037768 6.842579 37 H 4.419286 8.733924 11.357549 6.574300 7.300213 38 H 6.766169 10.809396 12.671103 7.978622 8.805101 39 H 7.118208 9.740349 9.732088 5.787316 7.455044 40 H 4.921866 7.361162 7.946780 3.611254 5.605561 41 H 6.555467 4.510836 2.588857 2.248957 3.770911 42 H 8.868624 4.502815 2.595313 5.989788 6.112969 43 H 7.363310 2.554621 4.507585 5.765148 5.436244 44 H 4.147540 2.310566 6.148628 3.359227 2.072242 45 H 3.493722 3.840097 6.765679 2.719870 2.043210 46 H 4.204663 4.648920 5.471705 2.621514 5.175841 47 H 3.462408 4.386882 6.570149 3.939621 5.954464 48 H 4.608777 3.468558 4.877590 3.357377 5.253587 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440210 6.428838 0.000000 9 N 9.174324 11.262360 7.627447 0.000000 10 C 1.320809 1.357195 5.733694 9.949287 0.000000 11 C 2.201495 1.321381 5.661949 11.333844 2.085491 12 C 2.431347 3.599747 3.369473 10.035819 3.469843 13 C 3.294092 4.408520 2.965741 10.002562 4.286390 14 C 4.606000 5.890924 2.475703 10.044541 5.723482 15 C 5.733886 6.924713 3.169294 10.357386 6.776256 16 C 4.709293 6.425944 1.304314 8.888202 5.980355 17 C 6.026526 8.034775 2.305407 7.756076 7.342366 18 C 5.239043 7.363634 1.377528 6.858528 6.544701 19 C 8.241502 10.387378 6.482331 1.162447 9.101413 20 C 5.627298 7.864369 2.461130 5.389823 6.850492 21 C 6.544120 8.796186 3.730669 4.829841 7.723918 22 C 7.267410 9.518130 4.875009 3.508292 8.339680 23 C 7.187719 9.398184 5.085758 2.591224 8.166580 24 C 6.361127 8.529406 4.248289 3.509031 7.341369 25 C 5.528357 7.723656 2.867697 4.831146 6.642157 26 C 4.020010 4.364045 4.422004 11.336535 4.649140 27 C 4.392757 4.472596 5.178354 11.502850 4.771715 28 C 5.477245 5.047315 6.527626 12.816208 5.617892 29 C 6.168883 5.503005 7.202513 13.906877 6.291053 30 C 5.910134 5.410791 6.683837 13.779429 6.198053 31 C 4.904449 4.860912 5.358900 12.560479 5.426607 32 H 2.100159 2.150233 6.354103 9.653357 1.081882 33 H 3.230263 2.148814 6.155134 12.277572 3.145609 34 H 3.250705 5.033371 1.907764 8.156679 4.390505 35 H 5.082883 6.124312 3.320606 10.941213 6.138535 36 H 6.896286 8.924532 3.349372 7.712744 8.196460 37 H 6.915999 9.122385 4.071967 5.633674 8.120403 38 H 8.100634 10.332409 5.833653 3.490685 9.141709 39 H 6.617844 8.672989 4.888210 3.492413 7.477204 40 H 5.113226 7.202377 2.520610 5.645557 6.203515 41 H 4.183806 4.542655 4.921153 10.694484 4.576744 42 H 7.116264 6.228511 8.275874 14.908419 7.115905 43 H 6.706915 6.081055 7.445289 14.692670 6.967112 44 H 3.259193 3.956112 4.080551 10.965837 4.116205 45 H 2.519575 4.185867 2.760088 9.209525 3.748493 46 H 5.634114 6.957484 2.985754 9.629463 6.661379 47 H 6.633650 7.914400 3.468600 10.539652 7.738004 48 H 6.077367 6.932107 4.175956 11.318647 6.976900 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379097 1.552353 0.000000 14 C 4.787493 2.541779 1.563910 0.000000 15 C 5.882676 3.914358 2.559821 1.532915 0.000000 16 C 5.444835 2.965542 2.519061 1.503228 2.479231 17 C 7.206671 4.782643 4.811808 3.912256 4.669381 18 C 6.668400 4.379647 4.264189 3.667534 4.343078 19 C 10.372473 8.959371 8.919461 8.913838 9.256537 20 C 7.384580 5.359475 5.276393 4.929842 5.474043 21 C 8.377936 6.405251 6.523186 6.142308 6.763314 22 C 9.257151 7.483795 7.588845 7.339877 7.878810 23 C 9.254700 7.671061 7.620575 7.537462 7.927699 24 C 8.365521 6.824797 6.588382 6.593490 6.867877 25 C 7.388058 5.626422 5.333153 5.231905 5.558172 26 C 3.299402 2.514435 1.523585 2.534723 2.994948 27 C 3.722128 3.582388 2.532631 3.619746 3.661448 28 C 4.383957 4.722564 3.806927 4.766821 4.654220 29 C 4.687383 5.081692 4.350803 5.121835 5.093490 30 C 4.352956 4.392765 3.848346 4.420319 4.634649 31 C 3.662049 3.108387 2.562023 3.123648 3.613937 32 H 3.130444 4.456586 5.211670 6.627660 7.626976 33 H 1.081165 2.856222 3.584167 4.860732 5.903619 34 H 4.393259 2.660800 1.921889 2.471306 3.063475 35 H 4.900338 2.736176 2.167519 1.093514 2.153953 36 H 8.125350 5.740514 5.871098 4.948550 5.668965 37 H 8.623960 6.561570 6.817045 6.309176 7.040492 38 H 10.096976 8.346837 8.551724 8.271205 8.857163 39 H 8.612383 7.280035 6.928657 7.069275 7.210596 40 H 6.834649 5.136199 4.614391 4.607192 4.787162 41 H 4.015251 3.823539 2.724450 3.859963 3.813353 42 H 5.519590 6.129675 5.434664 6.172694 6.057649 43 H 4.999093 5.073584 4.697649 5.095491 5.347859 44 H 2.719967 1.091225 2.188401 2.810799 4.221648 45 H 3.299898 1.091403 2.176379 2.732218 4.175423 46 H 6.066959 4.219815 2.782663 2.168291 1.092490 47 H 6.834405 4.707280 3.511177 2.170260 1.092926 48 H 5.862720 4.236946 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607235 5.696086 0.000000 20 C 3.594632 2.534366 1.468797 4.227377 0.000000 21 C 4.719496 3.025831 2.501382 3.715933 1.402368 22 C 5.975371 4.403253 3.772267 2.451103 2.423350 23 C 6.322746 5.203359 4.267317 1.428777 2.798600 24 C 5.541040 4.942161 3.762422 2.451260 2.423765 25 C 4.157944 3.762347 2.485221 3.716716 1.401771 26 C 3.860733 6.240691 5.749563 10.282115 6.756336 27 C 4.868423 7.230354 6.545454 10.513790 7.360893 28 C 6.122770 8.523084 7.898120 11.848204 8.740506 29 C 6.573663 8.983877 8.545985 12.899220 9.539434 30 C 5.869055 8.214323 7.959010 12.720563 9.088493 31 C 4.527719 6.852619 6.606897 11.480717 7.760637 32 H 6.766109 7.943263 7.057149 8.899302 7.152645 33 H 5.721520 7.617183 7.213852 11.286199 8.078244 34 H 2.424906 4.172535 3.157306 7.094213 3.769957 35 H 2.118849 4.261690 4.330300 9.796965 5.699565 36 H 3.489615 1.080623 2.215164 6.603755 2.939188 37 H 4.825986 2.737694 2.728291 4.581594 2.162591 38 H 6.863056 5.066326 4.646345 2.673804 3.406755 39 H 6.183246 5.881579 4.632049 2.674478 3.407269 40 H 3.779528 4.033434 2.685733 4.591233 2.151710 41 H 4.885280 7.126424 6.265726 9.748417 6.894351 42 H 7.638045 10.050783 9.622581 13.916737 10.609860 43 H 6.514816 8.776119 8.661958 13.615660 9.866204 44 H 3.377430 5.133821 5.001934 9.873143 6.122232 45 H 2.553699 3.920517 3.531723 8.119372 4.475499 46 H 2.763881 4.792074 4.182825 8.565713 5.078428 47 H 2.689416 4.480478 4.393013 9.429879 5.578910 48 H 3.434330 5.703756 5.399355 10.233995 6.521539 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789446 2.427362 1.400995 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030434 9.070774 9.022839 7.913552 6.703412 27 C 8.694169 9.600955 9.353261 8.130395 7.046313 28 C 10.076937 10.983905 10.711873 9.467211 8.407680 29 C 10.839553 11.846169 11.700409 10.510428 9.369556 30 C 10.323206 11.429812 11.446944 10.351630 9.121693 31 C 8.969759 10.100240 10.178811 9.135877 7.874105 32 H 7.935224 8.383764 8.106416 7.335212 6.827118 33 H 9.098226 10.062451 10.118095 9.212586 8.155003 34 H 5.102211 5.996362 5.841029 4.723051 3.529164 35 H 6.800776 8.069990 8.397526 7.540879 6.166313 36 H 2.928336 4.248926 5.272119 5.286896 4.290641 37 H 1.085037 2.132685 3.388522 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409688 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147970 40 H 3.396664 3.873381 3.393765 2.142667 1.084233 41 H 8.245264 9.037400 8.658449 7.383516 6.400754 42 H 11.916869 12.912448 12.737795 11.527249 10.408358 43 H 11.054532 12.213340 12.313457 11.264020 10.001450 44 H 7.089042 8.246153 8.555590 7.777358 6.541477 45 H 5.419130 6.517997 6.812556 6.091508 4.901712 46 H 6.433541 7.420461 7.299719 6.144561 4.914759 47 H 6.774008 7.930232 8.086158 7.123686 5.812310 48 H 7.826133 8.928375 8.927829 7.816192 6.534729 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.618996 5.602816 6.421547 7.185097 7.198467 33 H 3.146066 3.667074 4.075655 4.067793 3.593456 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996676 5.053268 4.100212 36 H 7.294857 8.306589 9.594205 10.024419 9.210165 37 H 8.335660 9.140606 10.510369 11.159338 10.518544 38 H 10.050173 10.625910 12.011057 12.843930 12.381467 39 H 8.135202 8.166979 9.449460 10.585170 10.568412 40 H 5.882159 6.108471 7.447406 8.458375 8.302535 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911279 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740959 3.990380 4.928776 4.984977 4.050224 45 H 3.459902 4.486615 5.711446 6.135110 5.431131 46 H 3.321365 3.651565 4.732842 5.438472 5.221474 47 H 4.004154 4.723184 5.635490 5.956699 5.402651 48 H 2.662884 3.187416 3.923985 4.232598 3.845220 31 32 33 34 35 31 C 0.000000 32 H 6.464840 0.000000 33 H 3.094781 4.161744 0.000000 34 H 4.431292 5.021875 4.968834 0.000000 35 H 2.829145 7.117637 4.768023 3.475604 0.000000 36 H 7.850470 8.748191 8.540544 5.215073 5.204980 37 H 9.141719 8.398298 9.278384 5.632250 6.814790 38 H 11.035854 9.143800 10.905526 7.020989 8.938991 39 H 9.430107 7.381677 9.485167 5.010807 8.078687 40 H 7.114327 6.455598 7.563583 2.741057 5.624205 41 H 3.368866 5.263972 4.229933 3.170420 4.520192 42 H 3.389600 7.965402 4.834780 6.929700 6.060201 43 H 2.135722 7.988057 4.097726 6.552745 4.572315 44 H 2.805732 5.153782 2.678455 3.641382 2.557889 45 H 4.104095 4.598002 3.787162 2.554562 3.024520 46 H 4.246287 7.404451 6.242978 2.640670 3.062152 47 H 4.424730 8.586370 6.822062 3.872559 2.512544 48 H 3.062972 7.870788 5.724486 3.738021 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305619 0.000000 38 H 4.708093 2.456808 0.000000 39 H 6.301476 4.958980 4.305259 0.000000 40 H 4.763242 4.299822 4.957986 2.472734 0.000000 41 H 8.203444 8.802573 10.084120 7.318153 5.417773 42 H 11.087428 12.242478 13.915505 11.560496 9.477028 43 H 9.722762 11.166652 13.133752 11.533042 9.224052 44 H 6.024550 7.103983 9.055545 8.290728 6.096734 45 H 4.825723 5.525514 7.338722 6.660954 4.587029 46 H 5.803485 6.868659 8.445219 6.372334 4.036959 47 H 5.371174 6.958326 8.858515 7.543619 5.157155 48 H 6.700474 8.105884 9.917543 8.081705 5.697182 41 42 43 44 45 41 H 0.000000 42 H 4.290337 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476567 5.984923 4.528544 0.000000 45 H 4.562660 7.194098 6.082348 1.772484 0.000000 46 H 3.490579 6.393716 6.056793 4.762206 4.403496 47 H 4.891594 6.870750 5.982615 4.904769 4.822387 48 H 3.550469 5.129571 4.542704 4.412415 4.735867 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303842 0.0724296 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9693930177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= 0.000019 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1635 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3540. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2856 2396. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 0.000000461 0.000000209 2 9 0.000000320 0.000000992 0.000000599 3 9 -0.000000228 0.000000560 0.000000001 4 8 -0.000000053 0.000000001 -0.000000061 5 7 0.000000458 -0.000000310 0.000000537 6 7 0.000000462 -0.000000336 0.000000272 7 7 0.000001064 -0.000000373 0.000000660 8 7 -0.000000070 -0.000000036 -0.000000200 9 7 -0.000000455 -0.000001947 -0.000001063 10 6 0.000000735 -0.000000535 0.000000291 11 6 0.000000688 -0.000000066 0.000000656 12 6 0.000000447 0.000000214 0.000000347 13 6 0.000000017 0.000000337 0.000000171 14 6 -0.000000109 0.000000534 0.000000087 15 6 -0.000000486 0.000000773 -0.000000119 16 6 -0.000000261 0.000000338 0.000000047 17 6 -0.000000134 0.000000077 -0.000000041 18 6 -0.000000182 -0.000000124 -0.000000187 19 6 -0.000000410 -0.000001614 -0.000000913 20 6 -0.000000189 -0.000000552 -0.000000418 21 6 -0.000000145 -0.000000759 -0.000000328 22 6 -0.000000211 -0.000001114 -0.000000526 23 6 -0.000000274 -0.000001315 -0.000000708 24 6 -0.000000402 -0.000001073 -0.000000698 25 6 -0.000000383 -0.000000673 -0.000000584 26 6 0.000000034 0.000000544 0.000000209 27 6 -0.000000086 0.000000441 0.000000080 28 6 -0.000000126 0.000000703 0.000000099 29 6 0.000000048 0.000000977 0.000000377 30 6 0.000000157 0.000001094 0.000000548 31 6 0.000000116 0.000000904 0.000000418 32 1 0.000000740 -0.000000920 0.000000320 33 1 0.000000705 0.000000294 0.000000658 34 1 -0.000000128 -0.000000110 -0.000000131 35 1 0.000000016 0.000000812 0.000000271 36 1 -0.000000070 0.000000034 -0.000000061 37 1 -0.000000001 -0.000000649 -0.000000218 38 1 -0.000000125 -0.000001270 -0.000000534 39 1 -0.000000528 -0.000001192 -0.000000878 40 1 -0.000000411 -0.000000558 -0.000000548 41 1 -0.000000200 0.000000202 -0.000000080 42 1 0.000000014 0.000001159 0.000000417 43 1 0.000000264 0.000001353 0.000000684 44 1 0.000000509 0.000000397 0.000000599 45 1 0.000000401 -0.000000012 0.000000308 46 1 -0.000000562 0.000000513 -0.000000305 47 1 -0.000000565 0.000000901 -0.000000178 48 1 -0.000000469 0.000000928 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000034 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -1.73D-11 DEPred=-1.07D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.04588243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00000 0.00000 -0.00000 -0.00000 3.27819 R2 3.23732 -0.00000 0.00000 -0.00000 -0.00000 3.23731 R3 2.55637 -0.00000 0.00000 -0.00000 -0.00000 2.55637 R4 2.53772 0.00000 0.00000 -0.00000 -0.00000 2.53772 R5 2.65017 0.00000 0.00000 0.00000 0.00000 2.65017 R6 1.84663 0.00000 0.00000 0.00000 0.00000 1.84663 R7 2.54834 -0.00000 0.00000 -0.00000 -0.00000 2.54833 R8 2.54094 0.00000 0.00000 0.00000 0.00000 2.54094 R9 2.73009 -0.00000 0.00000 -0.00000 -0.00000 2.73009 R10 2.49597 0.00000 0.00000 0.00000 0.00000 2.49597 R11 2.56473 -0.00000 0.00000 -0.00000 -0.00000 2.56473 R12 2.49705 0.00000 0.00000 0.00000 0.00000 2.49705 R13 2.46480 0.00000 0.00000 0.00000 0.00000 2.46480 R14 2.60315 0.00000 0.00000 0.00000 0.00000 2.60315 R15 2.19671 -0.00000 0.00000 0.00000 0.00000 2.19671 R16 2.04446 -0.00000 0.00000 -0.00000 -0.00000 2.04446 R17 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R18 2.93352 0.00000 0.00000 0.00000 0.00000 2.93352 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06245 R21 2.95536 0.00000 0.00000 -0.00000 -0.00000 2.95536 R22 2.87916 0.00000 0.00000 0.00000 0.00000 2.87916 R23 2.89679 -0.00000 0.00000 -0.00000 -0.00000 2.89679 R24 2.84069 0.00000 0.00000 0.00000 0.00000 2.84069 R25 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R26 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R27 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R28 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R29 2.59100 0.00000 0.00000 0.00000 0.00000 2.59100 R30 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R31 2.77562 0.00000 0.00000 0.00000 0.00000 2.77562 R32 2.70000 -0.00000 0.00000 -0.00000 -0.00000 2.70000 R33 2.65009 0.00000 0.00000 0.00000 0.00000 2.65009 R34 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R35 2.61650 0.00000 0.00000 -0.00000 -0.00000 2.61650 R36 2.05042 -0.00000 0.00000 -0.00000 -0.00000 2.05042 R37 2.64941 0.00000 0.00000 0.00000 0.00000 2.64941 R38 2.04964 0.00000 0.00000 -0.00000 -0.00000 2.04964 R39 2.64750 0.00000 0.00000 -0.00000 -0.00000 2.64750 R40 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R41 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R42 2.04890 -0.00000 0.00000 -0.00000 -0.00000 2.04890 R43 2.63635 0.00000 0.00000 -0.00000 -0.00000 2.63635 R44 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R47 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R48 2.62820 0.00000 0.00000 0.00000 0.00000 2.62820 R49 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 R50 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R51 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 A1 1.56485 0.00000 0.00000 0.00000 0.00000 1.56485 A2 1.85632 0.00000 0.00000 -0.00000 -0.00000 1.85632 A3 1.91393 -0.00000 0.00000 -0.00000 -0.00000 1.91393 A4 2.11154 0.00000 0.00000 -0.00000 -0.00000 2.11154 A5 2.25713 0.00000 0.00000 0.00000 0.00000 2.25713 A6 1.78786 0.00000 0.00000 0.00000 0.00000 1.78786 A7 1.78466 -0.00000 0.00000 -0.00000 -0.00000 1.78466 A8 1.95985 -0.00000 0.00000 0.00000 0.00000 1.95985 A9 2.01011 0.00000 0.00000 0.00000 0.00000 2.01011 A10 2.12156 -0.00000 0.00000 -0.00000 -0.00000 2.12156 A11 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A12 1.92821 0.00000 0.00000 0.00000 0.00000 1.92821 A13 2.14583 -0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20909 -0.00000 0.00000 -0.00000 -0.00000 2.20909 A15 1.96618 -0.00000 0.00000 -0.00000 -0.00000 1.96618 A16 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A17 1.85902 0.00000 0.00000 -0.00000 -0.00000 1.85902 A18 1.92923 0.00000 0.00000 0.00000 0.00000 1.92923 A19 1.91257 0.00000 0.00000 -0.00000 -0.00000 1.91256 A20 1.89544 -0.00000 0.00000 -0.00000 -0.00000 1.89544 A21 1.91720 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.058321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976216 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121023 10.930786 5.943348 7 7 0 2.693677 12.620084 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212913 11.971176 10 6 0 3.042579 11.805242 5.581968 11 6 0 1.470624 12.207268 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365413 7.118363 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693058 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360959 10.059321 22 6 0 0.815500 5.787402 10.908882 23 6 0 2.015231 5.282805 10.387686 24 6 0 2.268804 5.360810 9.012040 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999155 11.859973 6.084397 33 1 0 0.817756 12.603235 3.506340 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069896 8.956928 37 1 0 -1.029184 6.767789 10.479553 38 1 0 0.623817 5.734980 11.975144 39 1 0 3.197292 4.970223 8.609490 40 1 0 1.519201 5.987897 7.105242 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571151 11.482241 0.371397 44 1 0 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6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239154 7.971782 9.161680 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695408 8.721527 10.825983 6.070222 7.045367 22 C 6.069392 9.946160 11.621583 6.956297 7.953970 23 C 6.759371 10.210736 11.200745 6.758589 7.995035 24 C 6.292598 9.301518 9.895112 5.600520 7.130578 25 C 4.977810 7.982464 8.958203 4.462489 6.107428 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996722 6.915253 6.805640 4.783535 3.123007 33 H 6.773495 3.408131 5.051729 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842584 37 H 4.419284 8.733947 11.357565 6.574319 7.300253 38 H 6.766167 10.809411 12.671114 7.978634 8.805126 39 H 7.118210 9.740330 9.732064 5.787292 7.454988 40 H 4.921870 7.361142 7.946755 3.611221 5.605499 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147557 2.310565 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174300 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201494 1.321381 5.661940 11.333819 2.085490 12 C 2.431347 3.599747 3.369474 10.035814 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723480 15 C 5.733889 6.924707 3.169297 10.357391 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034778 2.305407 7.756078 7.342362 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241479 10.387346 6.482331 1.162447 9.101379 20 C 5.627284 7.864355 2.461130 5.389824 6.850474 21 C 6.544131 8.796201 3.730672 4.829841 7.723928 22 C 7.267415 9.518136 4.875012 3.508292 8.339683 23 C 7.187699 9.398156 5.085758 2.591224 8.166551 24 C 6.361080 8.529349 4.248287 3.509031 7.341310 25 C 5.528310 7.723602 2.867694 4.831147 6.642101 26 C 4.020022 4.364045 4.422003 11.336531 4.649148 27 C 4.392774 4.472591 5.178353 11.502845 4.771725 28 C 5.477265 5.047314 6.527624 12.816203 5.617907 29 C 6.168901 5.503012 7.202512 13.906873 6.291071 30 C 5.910149 5.410801 6.683837 13.779425 6.198069 31 C 4.904460 4.860920 5.358900 12.560476 5.426620 32 H 2.100158 2.150233 6.354087 9.653312 1.081882 33 H 3.230262 2.148814 6.155128 12.277551 3.145609 34 H 3.250702 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924538 3.349373 7.712748 8.196456 37 H 6.916032 9.122428 4.071973 5.633673 8.120439 38 H 8.100653 10.332433 5.833657 3.490685 9.141728 39 H 6.617777 8.672903 4.888206 3.492413 7.477119 40 H 5.113154 7.202295 2.520604 5.645557 6.203431 41 H 4.183823 4.542643 4.921151 10.694479 4.576751 42 H 7.116283 6.228519 8.275873 14.908415 7.115924 43 H 6.706929 6.081070 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209524 3.748490 46 H 5.634117 6.957472 2.985757 9.629469 6.661375 47 H 6.633650 7.914395 3.468601 10.539658 7.738002 48 H 6.077374 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668398 4.379652 4.264190 3.667535 4.343078 19 C 10.372451 8.959368 8.919458 8.913839 9.256542 20 C 7.384572 5.359477 5.276393 4.929843 5.474044 21 C 8.377955 6.405273 6.523197 6.142311 6.763312 22 C 9.257162 7.483812 7.588854 7.339880 7.878809 23 C 9.254682 7.671060 7.620574 7.537463 7.927703 24 C 8.365475 6.824778 6.588369 6.593487 6.867885 25 C 7.388014 5.626401 5.333139 5.231902 5.558180 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393244 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668961 37 H 8.624005 6.561609 6.817067 6.309183 7.040487 38 H 10.097003 8.346863 8.551738 8.271209 8.857159 39 H 8.612314 7.280002 6.928636 7.069270 7.210607 40 H 6.834579 5.136159 4.614364 4.607186 4.787177 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766101 7.943253 7.057133 8.899260 7.152622 33 H 5.721522 7.617197 7.213855 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377438 5.133836 5.001944 9.873143 6.122239 45 H 2.553699 3.920525 3.531729 8.119372 4.475503 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480472 4.393011 9.429884 5.578910 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022837 7.913539 6.703399 27 C 8.694177 9.600961 9.353258 8.130381 7.046299 28 C 10.076945 10.983911 10.711870 9.467197 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446942 10.351618 9.121681 31 C 8.969770 10.100249 10.178810 9.135865 7.874093 32 H 7.935228 8.383761 8.106379 7.335144 6.827055 33 H 9.098249 10.062466 10.118080 9.212545 8.154965 34 H 5.102220 5.996368 5.841027 4.723038 3.529148 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658444 7.383501 6.400738 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054543 12.213349 12.313455 11.264008 10.001439 44 H 7.089068 8.246173 8.555592 7.777343 6.541462 45 H 5.419155 6.518016 6.812557 6.091491 4.901692 46 H 6.433539 7.420460 7.299724 6.144572 4.914771 47 H 6.773999 7.930226 8.086162 7.123699 5.812323 48 H 7.826132 8.928375 8.927834 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421568 7.185120 7.198487 33 H 3.146050 3.667046 4.075627 4.067775 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335681 9.140624 10.510387 11.159357 10.518564 38 H 10.050187 10.625922 12.011070 12.843943 12.381481 39 H 8.135181 8.166955 9.449437 10.585147 10.568391 40 H 5.882133 6.108444 7.447380 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748182 8.540562 5.215073 5.204980 37 H 9.141741 8.398329 9.278433 5.632267 6.814799 38 H 11.035868 9.143815 10.905557 7.021000 8.938996 39 H 9.430087 7.381581 9.485103 5.010786 8.078681 40 H 7.114305 6.455508 7.563519 2.741024 5.624198 41 H 3.368866 5.263985 4.229902 3.170420 4.520192 42 H 3.389600 7.965427 4.834762 6.929700 6.060202 43 H 2.135722 7.988077 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242961 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870794 5.724474 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318127 5.417744 42 H 11.087429 12.242497 13.915518 11.560474 9.477006 43 H 9.722766 11.166674 13.133767 11.533022 9.224032 44 H 6.024565 7.104027 9.055575 8.290700 6.096701 45 H 4.825731 5.525557 7.338751 6.660925 4.586991 46 H 5.803482 6.868653 8.445216 6.372349 4.036980 47 H 5.371167 6.958309 8.858503 7.543639 5.157180 48 H 6.700470 8.105881 9.917542 8.081716 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.9696856915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-85417.chk" B after Tr= -0.000018 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2791 369. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3048 2475. Error on total polarization charges = 0.01028 SCF Done: E(RPBE1PBE) = -1793.75085612 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000520 0.000000094 2 9 0.000000280 0.000001002 0.000000595 3 9 -0.000000239 0.000000570 -0.000000000 4 8 -0.000000135 0.000000042 -0.000000085 5 7 0.000000644 0.000000098 0.000000338 6 7 0.000000656 -0.000000612 0.000000352 7 7 0.000000594 -0.000000325 0.000000492 8 7 -0.000000242 0.000000004 -0.000000091 9 7 -0.000000439 -0.000001948 -0.000001043 10 6 0.000000712 -0.000000689 0.000000502 11 6 0.000000740 0.000000008 0.000000525 12 6 0.000000343 0.000000110 0.000000416 13 6 0.000000091 0.000000306 0.000000141 14 6 -0.000000136 0.000000583 0.000000100 15 6 -0.000000433 0.000000711 -0.000000142 16 6 -0.000000017 0.000000340 -0.000000006 17 6 -0.000000021 0.000000070 -0.000000039 18 6 -0.000000123 -0.000000202 -0.000000183 19 6 -0.000000381 -0.000001672 -0.000000896 20 6 -0.000000231 -0.000000541 -0.000000325 21 6 -0.000000104 -0.000000738 -0.000000398 22 6 -0.000000166 -0.000001099 -0.000000548 23 6 -0.000000391 -0.000001235 -0.000000741 24 6 -0.000000436 -0.000001078 -0.000000761 25 6 -0.000000340 -0.000000754 -0.000000523 26 6 0.000000046 0.000000572 0.000000239 27 6 -0.000000105 0.000000469 0.000000074 28 6 -0.000000076 0.000000646 0.000000186 29 6 0.000000001 0.000001010 0.000000357 30 6 0.000000158 0.000001110 0.000000491 31 6 0.000000203 0.000000874 0.000000467 32 1 0.000000807 -0.000000908 0.000000355 33 1 0.000000776 0.000000219 0.000000770 34 1 -0.000000131 -0.000000091 -0.000000152 35 1 -0.000000014 0.000000783 0.000000280 36 1 -0.000000039 0.000000015 -0.000000014 37 1 -0.000000005 -0.000000606 -0.000000223 38 1 -0.000000106 -0.000001256 -0.000000536 39 1 -0.000000544 -0.000001215 -0.000000863 40 1 -0.000000444 -0.000000565 -0.000000563 41 1 -0.000000194 0.000000209 -0.000000105 42 1 0.000000017 0.000001157 0.000000412 43 1 0.000000258 0.000001352 0.000000692 44 1 0.000000513 0.000000387 0.000000546 45 1 0.000000395 0.000000014 0.000000361 46 1 -0.000000594 0.000000515 -0.000000316 47 1 -0.000000583 0.000000902 -0.000000171 48 1 -0.000000471 0.000000935 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000570 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 0.000000032 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.41D-11 DEPred=-9.06D-12 R=-3.77D+00 Trust test=-3.77D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00188 0.00291 0.00325 0.00410 0.00711 Eigenvalues --- 0.00828 0.00960 0.01108 0.01418 0.01640 Eigenvalues --- 0.01808 0.01923 0.02053 0.02069 0.02080 Eigenvalues --- 0.02139 0.02152 0.02181 0.02186 0.02194 Eigenvalues --- 0.02203 0.02211 0.02218 0.02237 0.02243 Eigenvalues --- 0.02261 0.02264 0.02278 0.02295 0.02424 Eigenvalues --- 0.02493 0.02504 0.03228 0.04640 0.04699 Eigenvalues --- 0.04907 0.05138 0.05500 0.05558 0.05597 Eigenvalues --- 0.05854 0.06020 0.06750 0.06904 0.07405 Eigenvalues --- 0.07456 0.08533 0.08589 0.09860 0.12777 Eigenvalues --- 0.15181 0.15583 0.15786 0.15883 0.15960 Eigenvalues --- 0.15990 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16021 0.16077 0.16171 0.16941 0.18582 Eigenvalues --- 0.19023 0.19345 0.20817 0.22016 0.22168 Eigenvalues --- 0.22466 0.22974 0.23254 0.23511 0.23963 Eigenvalues --- 0.24428 0.24674 0.24865 0.24942 0.25029 Eigenvalues --- 0.25120 0.25347 0.25809 0.26278 0.27400 Eigenvalues --- 0.27844 0.29580 0.29808 0.30306 0.31312 Eigenvalues --- 0.32822 0.33630 0.34433 0.34494 0.34510 Eigenvalues --- 0.34608 0.34695 0.34801 0.35340 0.35418 Eigenvalues --- 0.35429 0.35470 0.35494 0.35501 0.35667 Eigenvalues --- 0.35804 0.35967 0.36053 0.36519 0.36932 Eigenvalues --- 0.40074 0.40236 0.41159 0.42147 0.42456 Eigenvalues --- 0.43015 0.44650 0.45511 0.45981 0.46733 Eigenvalues --- 0.46868 0.46989 0.47591 0.47746 0.48080 Eigenvalues --- 0.48288 0.49102 0.49201 0.50925 0.51531 Eigenvalues --- 0.52598 0.54052 0.54368 0.56644 0.59617 Eigenvalues --- 0.63456 0.67792 1.26606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.80494279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88151397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 0.00000 0.00000 0.00000 0.00000 3.27819 R2 3.23731 0.00000 0.00000 0.00000 0.00000 3.23732 R3 2.55637 0.00000 0.00000 0.00000 0.00000 2.55637 R4 2.53772 -0.00000 0.00000 0.00000 0.00000 2.53772 R5 2.65017 -0.00000 0.00000 -0.00000 -0.00000 2.65017 R6 1.84663 -0.00000 0.00000 -0.00000 -0.00000 1.84663 R7 2.54833 0.00000 0.00000 0.00000 0.00000 2.54834 R8 2.54094 -0.00000 0.00000 -0.00000 -0.00000 2.54094 R9 2.73009 0.00000 0.00000 0.00000 0.00000 2.73009 R10 2.49597 -0.00000 0.00000 -0.00000 -0.00000 2.49597 R11 2.56473 0.00000 0.00000 0.00000 0.00000 2.56473 R12 2.49705 -0.00000 0.00000 -0.00000 -0.00000 2.49705 R13 2.46480 -0.00000 0.00000 -0.00000 -0.00000 2.46480 R14 2.60315 -0.00000 0.00000 -0.00000 -0.00000 2.60315 R15 2.19671 0.00000 0.00000 -0.00000 -0.00000 2.19671 R16 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 R17 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R18 2.93352 -0.00000 0.00000 -0.00000 -0.00000 2.93352 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R21 2.95536 0.00000 0.00000 0.00000 0.00000 2.95536 R22 2.87916 -0.00000 0.00000 -0.00000 -0.00000 2.87916 R23 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R24 2.84069 -0.00000 0.00000 -0.00000 -0.00000 2.84069 R25 2.06644 0.00000 0.00000 -0.00000 -0.00000 2.06644 R26 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R29 2.59100 -0.00000 0.00000 -0.00000 -0.00000 2.59100 R30 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R31 2.77562 -0.00000 0.00000 -0.00000 -0.00000 2.77562 R32 2.70000 0.00000 0.00000 0.00000 0.00000 2.70000 R33 2.65009 -0.00000 0.00000 -0.00000 -0.00000 2.65009 R34 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R35 2.61650 -0.00000 0.00000 0.00000 0.00000 2.61650 R36 2.05042 0.00000 0.00000 0.00000 0.00000 2.05042 R37 2.64941 -0.00000 0.00000 -0.00000 -0.00000 2.64941 R38 2.04964 -0.00000 0.00000 0.00000 0.00000 2.04964 R39 2.64750 0.00000 0.00000 0.00000 0.00000 2.64750 R40 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R41 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R42 2.04890 0.00000 0.00000 0.00000 0.00000 2.04890 R43 2.63635 -0.00000 0.00000 0.00000 0.00000 2.63635 R44 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04628 -0.00000 0.00000 -0.00000 -0.00000 2.04628 R47 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R48 2.62820 -0.00000 0.00000 -0.00000 -0.00000 2.62820 R49 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R50 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R51 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 A1 1.56485 -0.00000 0.00000 -0.00000 -0.00000 1.56485 A2 1.85632 -0.00000 0.00000 0.00000 0.00000 1.85632 A3 1.91393 0.00000 0.00000 0.00000 0.00000 1.91393 A4 2.11154 -0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25713 -0.00000 0.00000 -0.00000 -0.00000 2.25713 A6 1.78786 -0.00000 0.00000 -0.00000 -0.00000 1.78786 A7 1.78466 0.00000 0.00000 0.00000 0.00000 1.78466 A8 1.95985 0.00000 0.00000 -0.00000 -0.00000 1.95985 A9 2.01011 -0.00000 0.00000 -0.00000 -0.00000 2.01011 A10 2.12156 0.00000 0.00000 0.00000 0.00000 2.12156 A11 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A12 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A13 2.14583 0.00000 0.00000 -0.00000 -0.00000 2.14583 A14 2.20909 0.00000 0.00000 0.00000 0.00000 2.20909 A15 1.96618 0.00000 0.00000 0.00000 0.00000 1.96618 A16 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A17 1.85902 -0.00000 0.00000 0.00000 0.00000 1.85902 A18 1.92923 -0.00000 0.00000 -0.00000 -0.00000 1.92923 A19 1.91256 -0.00000 0.00000 0.00000 0.00000 1.91257 A20 1.89544 0.00000 0.00000 0.00000 0.00000 1.89544 A21 1.91720 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 1.34313 D67 0.30239 -0.00000 0.00000 -0.00001 -0.00001 0.30238 D68 -2.86650 -0.00000 0.00000 -0.00001 -0.00001 -2.86651 D69 -0.01275 0.00000 0.00000 0.00000 0.00000 -0.01275 D70 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D71 3.10458 0.00000 0.00000 -0.00000 -0.00000 3.10458 D72 -0.02209 -0.00000 0.00000 -0.00000 -0.00000 -0.02209 D73 2.87558 -0.00000 0.00000 -0.00003 -0.00003 2.87556 D74 -0.26715 -0.00000 0.00000 -0.00003 -0.00003 -0.26718 D75 -0.28169 -0.00000 0.00000 -0.00003 -0.00003 -0.28172 D76 2.85876 -0.00000 0.00000 -0.00003 -0.00003 2.85873 D77 3.13060 -0.00000 0.00000 -0.00000 -0.00000 3.13060 D78 -0.02931 -0.00000 0.00000 -0.00000 -0.00000 -0.02932 D79 -0.00986 0.00000 0.00000 -0.00000 -0.00000 -0.00986 D80 3.11341 -0.00000 0.00000 -0.00000 -0.00000 3.11341 D81 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D82 -0.00063 -0.00000 0.00000 0.00000 0.00000 -0.00063 D83 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D86 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D87 -3.11731 -0.00000 0.00000 0.00000 0.00000 -3.11731 D88 0.01504 0.00000 0.00000 0.00000 0.00000 0.01504 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D94 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D98 -3.13311 0.00000 0.00000 -0.00000 -0.00000 -3.13311 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D101 -3.12661 0.00000 0.00000 -0.00000 -0.00000 -3.12661 D102 0.01488 0.00000 0.00000 -0.00000 -0.00000 0.01488 D103 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00034 D104 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D105 -0.01192 -0.00000 0.00000 0.00000 0.00000 -0.01192 D106 3.12673 -0.00000 0.00000 0.00000 0.00000 3.12674 D107 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D108 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D109 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D111 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D112 3.14109 0.00000 0.00000 -0.00000 -0.00000 3.14109 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D119 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13831 0.00000 0.00000 -0.00000 -0.00000 3.13831 D122 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14055 -0.00000 0.00000 -0.00000 -0.00000 3.14055 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.032531D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7347 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7131 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3528 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3429 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4024 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9772 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3485 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3446 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4447 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3208 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3572 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3214 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3043 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3775 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1624 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0812 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5524 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5236 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5329 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5032 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0935 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0929 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4688 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4288 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4024 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4018 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3846 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.402 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.401 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3856 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3951 -DE/DX = 0.0 ! ! R44 R(26,31) 1.396 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3861 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3857 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0841 -DE/DX = 0.0 ! ! R50 R(30,31) 1.385 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6592 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3595 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6604 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9825 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3242 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4366 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2536 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2912 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1707 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5565 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2712 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4784 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9467 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5717 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.6537 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.8031 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5142 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.537 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5819 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6006 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8476 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.388 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2653 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3028 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6578 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.356 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4972 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.416 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9932 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4824 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.044 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3325 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2289 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3589 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6252 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6666 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6343 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2661 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5894 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8271 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5672 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4386 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6849 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8621 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0164 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6557 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3225 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1813 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.921 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8977 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8071 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2446 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9401 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7523 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2924 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9532 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9626 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0459 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9913 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7389 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9508 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3099 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8105 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.338 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8497 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3282 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6313 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0349 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0093 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5645 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4262 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5967 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9661 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4372 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1665 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3715 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4621 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.3224 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4398 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2378 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3342 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6359 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0298 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.985 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0263 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0455 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6239 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3844 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.357 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.1866 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.4157 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.6889 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1445 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.2447 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1969 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5871 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.0913 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.5184 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.5173 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.5484 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.6508 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.1698 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.7645 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.6621 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0507 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5166 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0619 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6209 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1522 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.515 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4655 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0318 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.78 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9874 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.0549 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.311 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.5913 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.0143 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.7296 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.3681 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3299 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9262 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0239 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.3689 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5742 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.853 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7033 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3536 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.9252 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.0306 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9737 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.7475 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6999 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8126 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.5466 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5661 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9934 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8939 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7003 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7381 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4684 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7807 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2571 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0507 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8555 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.1067 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6868 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3959 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.1677 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.4805 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9558 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.325 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.2387 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7305 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8756 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8794 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2657 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7573 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3082 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1412 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.7932 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.37 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6798 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5651 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3851 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5478 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0359 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3882 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9001 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.355 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8256 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6088 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8619 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8424 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.038 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3699 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4344 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9836 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1933 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2122 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9975 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0045 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5139 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.785 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2756 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.1418 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8528 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0192 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9862 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6832 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1487 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8233 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0086 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9543 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0342 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0402 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9713 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9686 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0281 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0199 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9834 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0081 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9539 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9886 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0495 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8121 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0225 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2251 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964424 7.976216 6.694765 2 9 0 -1.996083 10.814596 2.800342 3 9 0 2.385674 9.362125 -0.037217 4 8 0 1.081142 8.426677 4.478196 5 7 0 1.112116 11.203152 5.091038 6 7 0 2.121023 10.930786 5.943348 7 7 0 2.693677 12.620084 4.554214 8 7 0 -0.489479 7.380935 6.490351 9 7 0 3.765182 4.212913 11.971176 10 6 0 3.042579 11.805242 5.581968 11 6 0 1.470624 12.207268 4.271776 12 6 0 -0.110445 10.433804 5.115696 13 6 0 -0.055380 9.193668 4.183585 14 6 0 -1.352721 8.342378 4.378587 15 6 0 -1.365413 7.118363 3.455843 16 6 0 -1.475689 7.893887 5.808073 17 6 0 -2.183919 7.277333 8.050173 18 6 0 -0.864560 7.032008 7.769080 19 6 0 2.980341 4.693058 11.260706 20 6 0 0.123024 6.437691 8.679482 21 6 0 -0.115291 6.360959 10.059321 22 6 0 0.815500 5.787402 10.908882 23 6 0 2.015231 5.282805 10.387686 24 6 0 2.268804 5.360810 9.012040 25 6 0 1.328255 5.933725 8.171153 26 6 0 0.068227 9.646935 2.734246 27 6 0 1.184631 9.290384 1.977404 28 6 0 1.298767 9.721227 0.664968 29 6 0 0.334484 10.506833 0.054046 30 6 0 -0.784007 10.869553 0.796805 31 6 0 -0.896214 10.438668 2.108269 32 1 0 3.999155 11.859973 6.084397 33 1 0 0.817756 12.603235 3.506340 34 1 0 0.899803 7.981507 5.328988 35 1 0 -2.211592 8.976513 4.141972 36 1 0 -2.733928 7.069896 8.956928 37 1 0 -1.029184 6.767789 10.479553 38 1 0 0.623817 5.734980 11.975144 39 1 0 3.197292 4.970223 8.609490 40 1 0 1.519201 5.987897 7.105242 41 1 0 1.957972 8.676788 2.422370 42 1 0 0.457838 10.824859 -0.975039 43 1 0 -1.571151 11.482241 0.371397 44 1 0 -0.941234 11.084639 4.838253 45 1 0 -0.252089 10.109414 6.148105 46 1 0 -0.484095 6.498937 3.637844 47 1 0 -2.259492 6.516009 3.635504 48 1 0 -1.365083 7.426623 2.407477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915344 0.000000 3 F 8.709987 5.418599 0.000000 4 O 4.634943 4.241069 4.792267 0.000000 5 N 5.440885 3.880614 5.595564 2.843474 0.000000 6 N 5.929240 5.180980 6.188530 3.081977 1.348521 7 N 7.626374 5.322566 5.638298 4.493407 2.190255 8 N 2.553722 5.260803 7.402754 2.758477 4.374074 9 N 9.342942 12.683792 13.138452 9.005810 10.160634 10 C 7.209982 5.840115 6.162434 4.059587 2.080916 11 C 6.591079 4.015310 5.244004 3.806202 1.344607 12 C 4.083919 3.010232 5.825085 2.419678 1.444700 13 C 4.031222 2.882204 4.878759 1.402410 2.494903 14 C 2.845407 3.002771 5.874930 2.437359 3.842790 15 C 3.712595 3.806516 5.595229 2.956776 5.049506 16 C 1.734743 4.224665 7.157741 2.930840 4.261702 17 C 1.713113 6.333106 9.520158 4.973995 5.918815 18 C 2.540691 6.346390 8.771074 4.069493 5.336440 19 C 8.183348 11.567877 12.239154 7.971782 9.161680 20 C 3.979761 7.629692 9.468513 4.746036 6.046887 21 C 4.695408 8.721527 10.825983 6.070222 7.045367 22 C 6.069392 9.946160 11.621583 6.956297 7.953970 23 C 6.759371 10.210736 11.200745 6.758589 7.995035 24 C 6.292598 9.301518 9.895112 5.600520 7.130578 25 C 4.977810 7.982464 8.958203 4.462489 6.107428 26 C 5.260606 2.372589 3.623905 2.357199 3.010977 27 C 6.418348 3.621794 2.346560 2.647766 3.654950 28 C 7.588037 4.075698 1.342902 4.032856 4.671299 29 C 7.834920 3.615025 2.350759 4.945468 5.144013 30 C 6.921817 2.342287 3.607605 4.795735 4.706061 31 C 5.601527 1.352775 4.066060 3.684372 3.676240 32 H 7.996722 6.915253 6.805640 4.783535 3.123007 33 H 6.773495 3.408131 5.051729 4.296220 2.134982 34 H 4.098491 4.775626 5.736730 0.977193 3.237390 35 H 2.843255 2.285818 6.224883 3.355214 4.111651 36 H 2.447841 7.243669 10.599966 6.037769 6.842584 37 H 4.419284 8.733947 11.357565 6.574319 7.300253 38 H 6.766167 10.809411 12.671114 7.978634 8.805126 39 H 7.118210 9.740330 9.732064 5.787292 7.454988 40 H 4.921870 7.361142 7.946755 3.611221 5.605499 41 H 6.555467 4.510836 2.588858 2.248957 3.770912 42 H 8.868626 4.502815 2.595313 5.989788 6.112976 43 H 7.363314 2.554622 4.507585 5.765148 5.436251 44 H 4.147557 2.310565 6.148625 3.359228 2.072243 45 H 3.493728 3.840093 6.765681 2.719872 2.043209 46 H 4.204659 4.648917 5.471699 2.621515 5.175838 47 H 3.462400 4.386882 6.570146 3.939622 5.954463 48 H 4.608773 3.468554 4.877588 3.357381 5.253588 6 7 8 9 10 6 N 0.000000 7 N 2.260830 0.000000 8 N 4.440200 6.428825 0.000000 9 N 9.174300 11.262325 7.627447 0.000000 10 C 1.320809 1.357195 5.733680 9.949251 0.000000 11 C 2.201494 1.321381 5.661940 11.333819 2.085490 12 C 2.431347 3.599747 3.369474 10.035814 3.469843 13 C 3.294097 4.408515 2.965740 10.002559 4.286391 14 C 4.606000 5.890922 2.475703 10.044541 5.723480 15 C 5.733889 6.924707 3.169297 10.357391 6.776255 16 C 4.709288 6.425941 1.304314 8.888203 5.980349 17 C 6.026521 8.034778 2.305407 7.756078 7.342362 18 C 5.239033 7.363627 1.377528 6.858529 6.544689 19 C 8.241479 10.387346 6.482331 1.162447 9.101379 20 C 5.627284 7.864355 2.461130 5.389824 6.850474 21 C 6.544131 8.796201 3.730672 4.829841 7.723928 22 C 7.267415 9.518136 4.875012 3.508292 8.339683 23 C 7.187699 9.398156 5.085758 2.591224 8.166551 24 C 6.361080 8.529349 4.248287 3.509031 7.341310 25 C 5.528310 7.723602 2.867694 4.831147 6.642101 26 C 4.020022 4.364045 4.422003 11.336531 4.649148 27 C 4.392774 4.472591 5.178353 11.502845 4.771725 28 C 5.477265 5.047314 6.527624 12.816203 5.617907 29 C 6.168901 5.503012 7.202512 13.906873 6.291071 30 C 5.910149 5.410801 6.683837 13.779425 6.198069 31 C 4.904460 4.860920 5.358900 12.560476 5.426620 32 H 2.100158 2.150233 6.354087 9.653312 1.081882 33 H 3.230262 2.148814 6.155128 12.277551 3.145609 34 H 3.250702 5.033354 1.907762 8.156676 4.390494 35 H 5.082882 6.124314 3.320606 10.941213 6.138535 36 H 6.896280 8.924538 3.349373 7.712748 8.196456 37 H 6.916032 9.122428 4.071973 5.633673 8.120439 38 H 8.100653 10.332433 5.833657 3.490685 9.141728 39 H 6.617777 8.672903 4.888206 3.492413 7.477119 40 H 5.113154 7.202295 2.520604 5.645557 6.203431 41 H 4.183823 4.542643 4.921151 10.694479 4.576751 42 H 7.116283 6.228519 8.275873 14.908415 7.115924 43 H 6.706929 6.081070 7.445289 14.692667 6.967129 44 H 3.259191 3.956116 4.080556 10.965836 4.116206 45 H 2.519570 4.185868 2.760088 9.209524 3.748490 46 H 5.634117 6.957472 2.985757 9.629469 6.661375 47 H 6.633650 7.914395 3.468601 10.539658 7.738002 48 H 6.077374 6.932103 4.175959 11.318652 6.976904 11 12 13 14 15 11 C 0.000000 12 C 2.521339 0.000000 13 C 3.379090 1.552353 0.000000 14 C 4.787490 2.541780 1.563910 0.000000 15 C 5.882670 3.914359 2.559821 1.532915 0.000000 16 C 5.444834 2.965545 2.519061 1.503228 2.479230 17 C 7.206679 4.782652 4.811810 3.912256 4.669377 18 C 6.668398 4.379652 4.264190 3.667535 4.343078 19 C 10.372451 8.959368 8.919458 8.913839 9.256542 20 C 7.384572 5.359477 5.276393 4.929843 5.474044 21 C 8.377955 6.405273 6.523197 6.142311 6.763312 22 C 9.257162 7.483812 7.588854 7.339880 7.878809 23 C 9.254682 7.671060 7.620574 7.537463 7.927703 24 C 8.365475 6.824778 6.588369 6.593487 6.867885 25 C 7.388014 5.626401 5.333139 5.231902 5.558180 26 C 3.299397 2.514436 1.523585 2.534723 2.994946 27 C 3.722116 3.582389 2.532631 3.619745 3.661446 28 C 4.383948 4.722565 3.806927 4.766821 4.654217 29 C 4.687381 5.081692 4.350803 5.121834 5.093486 30 C 4.352961 4.392765 3.848346 4.420319 4.634646 31 C 3.662053 3.108387 2.562023 3.123648 3.613935 32 H 3.130444 4.456585 5.211672 6.627658 7.626975 33 H 1.081165 2.856223 3.584156 4.860729 5.903609 34 H 4.393244 2.660800 1.921889 2.471306 3.063477 35 H 4.900341 2.736175 2.167519 1.093514 2.153953 36 H 8.125361 5.740523 5.871101 4.948550 5.668961 37 H 8.624005 6.561609 6.817067 6.309183 7.040487 38 H 10.097003 8.346863 8.551738 8.271209 8.857159 39 H 8.612314 7.280002 6.928636 7.069270 7.210607 40 H 6.834579 5.136159 4.614364 4.607186 4.787177 41 H 4.015233 3.823540 2.724450 3.859962 3.813351 42 H 5.519589 6.129675 5.434664 6.172694 6.057646 43 H 4.999102 5.073584 4.697649 5.095491 5.347856 44 H 2.719973 1.091225 2.188401 2.810803 4.221650 45 H 3.299900 1.091403 2.176379 2.732216 4.175422 46 H 6.066946 4.219815 2.782662 2.168291 1.092490 47 H 6.834401 4.707281 3.511177 2.170260 1.092926 48 H 5.862714 4.236945 2.827071 2.173485 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430790 0.000000 18 C 2.227524 1.371096 0.000000 19 C 7.735161 6.607237 5.696087 0.000000 20 C 3.594632 2.534366 1.468797 4.227378 0.000000 21 C 4.719498 3.025828 2.501382 3.715933 1.402369 22 C 5.975373 4.403252 3.772268 2.451103 2.423350 23 C 6.322747 5.203361 4.267318 1.428777 2.798601 24 C 5.541039 4.942164 3.762422 2.451260 2.423765 25 C 4.157943 3.762351 2.485222 3.716716 1.401771 26 C 3.860733 6.240693 5.749564 10.282112 6.756336 27 C 4.868423 7.230355 6.545454 10.513786 7.360891 28 C 6.122769 8.523084 7.898119 11.848200 8.740504 29 C 6.573663 8.983878 8.545986 12.899216 9.539433 30 C 5.869056 8.214325 7.959011 12.720560 9.088493 31 C 4.527720 6.852623 6.606899 11.480715 7.760638 32 H 6.766101 7.943253 7.057133 8.899260 7.152622 33 H 5.721522 7.617197 7.213855 11.286180 8.078241 34 H 2.424905 4.172535 3.157305 7.094210 3.769955 35 H 2.118849 4.261691 4.330301 9.796965 5.699565 36 H 3.489615 1.080623 2.215165 6.603759 2.939190 37 H 4.825991 2.737688 2.728292 4.581593 2.162592 38 H 6.863059 5.066323 4.646345 2.673804 3.406756 39 H 6.183244 5.881583 4.632050 2.674479 3.407269 40 H 3.779526 4.033440 2.685734 4.591233 2.151710 41 H 4.885279 7.126423 6.265724 9.748412 6.894348 42 H 7.638045 10.050784 9.622581 13.916733 10.609859 43 H 6.514817 8.776123 8.661960 13.615658 9.866204 44 H 3.377438 5.133836 5.001944 9.873143 6.122239 45 H 2.553699 3.920525 3.531729 8.119372 4.475503 46 H 2.763881 4.792071 4.182826 8.565719 5.078431 47 H 2.689415 4.480472 4.393011 9.429884 5.578910 48 H 3.434330 5.703753 5.399355 10.234000 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.384592 0.000000 23 C 2.410262 1.402005 0.000000 24 C 2.789445 2.427361 1.400994 0.000000 25 C 2.414857 2.789174 2.410114 1.385624 0.000000 26 C 8.030444 9.070782 9.022837 7.913539 6.703399 27 C 8.694177 9.600961 9.353258 8.130381 7.046299 28 C 10.076945 10.983911 10.711870 9.467197 8.407667 29 C 10.839562 11.846176 11.700406 10.510415 9.369543 30 C 10.323217 11.429821 11.446942 10.351618 9.121681 31 C 8.969770 10.100249 10.178810 9.135865 7.874093 32 H 7.935228 8.383761 8.106379 7.335144 6.827055 33 H 9.098249 10.062466 10.118080 9.212545 8.154965 34 H 5.102220 5.996368 5.841027 4.723038 3.529148 35 H 6.800780 8.069993 8.397526 7.540876 6.166309 36 H 2.928331 4.248924 5.272122 5.286903 4.290648 37 H 1.085037 2.132684 3.388521 3.874262 3.403218 38 H 2.146744 1.084622 2.158823 3.409687 3.873768 39 H 3.874192 3.409974 2.157999 1.084756 2.147969 40 H 3.396664 3.873380 3.393765 2.142667 1.084233 41 H 8.245272 9.037405 8.658444 7.383501 6.400738 42 H 11.916878 12.912455 12.737792 11.527236 10.408345 43 H 11.054543 12.213349 12.313455 11.264008 10.001439 44 H 7.089068 8.246173 8.555592 7.777343 6.541462 45 H 5.419155 6.518016 6.812557 6.091491 4.901692 46 H 6.433539 7.420460 7.299724 6.144572 4.914771 47 H 6.773999 7.930226 8.086162 7.123699 5.812323 48 H 7.826132 8.928375 8.927834 7.816199 6.534736 26 27 28 29 30 26 C 0.000000 27 C 1.395098 0.000000 28 C 2.408664 1.386052 0.000000 29 C 2.827330 2.429363 1.385729 0.000000 30 C 2.444336 2.786239 2.382012 1.390784 0.000000 31 C 1.396007 2.380252 2.723193 2.395642 1.384988 32 H 5.619008 5.602832 6.421568 7.185120 7.198487 33 H 3.146050 3.667046 4.075627 4.067775 3.593450 34 H 3.193408 3.609349 4.993884 5.875532 5.631759 35 H 2.762016 4.039580 4.996677 5.053269 4.100213 36 H 7.294859 8.306590 9.594205 10.024420 9.210168 37 H 8.335681 9.140624 10.510387 11.159357 10.518564 38 H 10.050187 10.625922 12.011070 12.843943 12.381481 39 H 8.135181 8.166955 9.449437 10.585147 10.568391 40 H 5.882133 6.108444 7.447380 8.458352 8.302513 41 H 2.146995 1.082844 2.147991 3.404958 3.868996 42 H 3.911278 3.405842 2.148206 1.084146 2.164165 43 H 3.411593 3.870120 3.379909 2.164157 1.084414 44 H 2.740958 3.990378 4.928773 4.984973 4.050221 45 H 3.459902 4.486616 5.711447 6.135110 5.431129 46 H 3.321361 3.651559 4.732836 5.438466 5.221469 47 H 4.004153 4.723181 5.635487 5.956696 5.402649 48 H 2.662882 3.187415 3.923983 4.232595 3.845216 31 32 33 34 35 31 C 0.000000 32 H 6.464855 0.000000 33 H 3.094778 4.161744 0.000000 34 H 4.431292 5.021865 4.968817 0.000000 35 H 2.829145 7.117636 4.768028 3.475604 0.000000 36 H 7.850474 8.748182 8.540562 5.215073 5.204980 37 H 9.141741 8.398329 9.278433 5.632267 6.814799 38 H 11.035868 9.143815 10.905557 7.021000 8.938996 39 H 9.430087 7.381581 9.485103 5.010786 8.078681 40 H 7.114305 6.455508 7.563519 2.741024 5.624198 41 H 3.368866 5.263985 4.229902 3.170420 4.520192 42 H 3.389600 7.965427 4.834762 6.929700 6.060202 43 H 2.135722 7.988077 4.097728 6.552745 4.572316 44 H 2.805730 5.153782 2.678465 3.641383 2.557892 45 H 4.104093 4.597998 3.787167 2.554564 3.024514 46 H 4.246283 7.404449 6.242961 2.640673 3.062152 47 H 4.424729 8.586367 6.822057 3.872560 2.512546 48 H 3.062969 7.870794 5.724474 3.738025 2.475321 36 37 38 39 40 36 H 0.000000 37 H 2.305604 0.000000 38 H 4.708087 2.456807 0.000000 39 H 6.301485 4.958979 4.305259 0.000000 40 H 4.763252 4.299822 4.957986 2.472733 0.000000 41 H 8.203443 8.802589 10.084131 7.318127 5.417744 42 H 11.087429 12.242497 13.915518 11.560474 9.477006 43 H 9.722766 11.166674 13.133767 11.533022 9.224032 44 H 6.024565 7.104027 9.055575 8.290700 6.096701 45 H 4.825731 5.525557 7.338751 6.660925 4.586991 46 H 5.803482 6.868653 8.445216 6.372349 4.036980 47 H 5.371167 6.958309 8.858503 7.543639 5.157180 48 H 6.700470 8.105881 9.917542 8.081716 5.697194 41 42 43 44 45 41 H 0.000000 42 H 4.290338 0.000000 43 H 4.952955 2.522269 0.000000 44 H 4.476565 5.984919 4.528542 0.000000 45 H 4.562662 7.194097 6.082346 1.772483 0.000000 46 H 3.490574 6.393710 6.056788 4.762208 4.403497 47 H 4.891592 6.870748 5.982614 4.904772 4.822385 48 H 3.550469 5.129567 4.542700 4.412415 4.735866 46 47 48 46 H 0.000000 47 H 1.775481 0.000000 48 H 1.774977 1.771225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303841 0.0724297 0.0656412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09266 -24.81243 -24.80014 -19.22901 -14.49520 Alpha occ. eigenvalues -- -14.42693 -14.42595 -14.40981 -14.39528 -10.33317 Alpha occ. eigenvalues -- -10.32877 -10.32589 -10.32526 -10.30244 -10.29639 Alpha occ. eigenvalues -- -10.29102 -10.28991 -10.28675 -10.28532 -10.28165 Alpha occ. eigenvalues -- -10.27834 -10.27183 -10.27059 -10.26881 -10.26832 Alpha occ. eigenvalues -- -10.26168 -10.26016 -10.25904 -10.25792 -10.25463 Alpha occ. eigenvalues -- -10.23296 -8.06124 -5.99821 -5.99453 -5.99194 Alpha occ. eigenvalues -- -1.26889 -1.25989 -1.11803 -1.07091 -1.01913 Alpha occ. eigenvalues -- -0.94375 -0.93738 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34 H -0.000000 0.000052 0.002398 0.000125 -0.000051 -0.000036 35 H 0.000003 0.000819 0.000165 0.004767 -0.003260 -0.003371 36 H -0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000066 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000061 0.000003 -0.000011 42 H -0.004824 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507945 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.518115 -0.019826 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019826 0.511776 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.541306 -0.026440 -0.025014 47 H -0.000000 -0.000001 -0.000003 -0.026440 0.543865 -0.025520 48 H -0.000001 -0.000006 -0.000003 -0.025014 -0.025520 0.539668 Mulliken charges: 1 1 S 0.350587 2 F -0.299919 3 F -0.303731 4 O -0.594267 5 N -0.291116 6 N -0.289401 7 N -0.523246 8 N -0.535929 9 N -0.531122 10 C 0.181606 11 C 0.274327 12 C -0.110362 13 C 0.236493 14 C -0.178032 15 C -0.379255 16 C 0.059980 17 C -0.399803 18 C 0.270538 19 C 0.280686 20 C 0.054957 21 C -0.154682 22 C -0.114997 23 C 0.030568 24 C -0.111067 25 C -0.144571 26 C -0.051589 27 C -0.185597 28 C 0.355315 29 C -0.188230 30 C -0.184330 31 C 0.334404 32 H 0.164101 33 H 0.188268 34 H 0.355758 35 H 0.173709 36 H 0.211228 37 H 0.165120 38 H 0.177515 39 H 0.177044 40 H 0.171115 41 H 0.178595 42 H 0.174022 43 H 0.176597 44 H 0.182627 45 H 0.184180 46 H 0.154499 47 H 0.152963 48 H 0.154442 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.350587 2 F -0.299919 3 F -0.303731 4 O -0.238509 5 N -0.291116 6 N -0.289401 7 N -0.523246 8 N -0.535929 9 N -0.531122 10 C 0.345708 11 C 0.462595 12 C 0.256445 13 C 0.236493 14 C -0.004323 15 C 0.082649 16 C 0.059980 17 C -0.188575 18 C 0.270538 19 C 0.280686 20 C 0.054957 21 C 0.010438 22 C 0.062518 23 C 0.030568 24 C 0.065978 25 C 0.026544 26 C -0.051589 27 C -0.007002 28 C 0.355315 29 C -0.014208 30 C -0.007733 31 C 0.334404 Electronic spatial extent (au): = 99906.4944 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3268 Y= 0.6719 Z= -3.0093 Tot= 11.7390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.0798 YY= -193.8685 ZZ= -227.5657 XY= -92.9369 XZ= -85.7665 YZ= -6.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4249 YY= 12.6362 ZZ= -21.0611 XY= -92.9369 XZ= -85.7665 YZ= -6.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.5304 YYY= -5050.6845 ZZZ= -3819.6223 XYY= -966.1685 XXY= -1651.9267 XXZ= -1192.6474 XZZ= -952.6660 YZZ= -1526.2869 YYZ= -1194.1848 XYZ= -539.5529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4026.1210 YYYY= -92660.2231 ZZZZ= -57618.0109 XXXY= -2133.9862 XXXZ= -2735.1373 YYYX= -11320.8243 YYYZ= -26979.5469 ZZZX= -11852.2671 ZZZY= -23461.0623 XXYY= -15874.2458 XXZZ= -10680.9118 YYZZ= -21366.9826 XXYZ= -8313.3868 YYXZ= -4815.2704 ZZXY= -5171.6255 N-N= 3.122969685692D+03 E-N=-1.044556153716D+04 KE= 1.781206869937D+03 CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 7 00:17:33 2024. Job cpu time: 1 days 18 hours 10 minutes 28.2 seconds. Elapsed time: 0 days 10 hours 33 minutes 54.0 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1